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/HIV85-siRNA121-30d0cd08/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV85-siRNA121-30d0cd08/inputs/seq.fa: 2
curr_seq: _GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC_
curr_seq: _GAUCUUCCCUAAAAAAUUAGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC
chainId: B, chainSeq: GAUCUUCCCUAAAAAAUUAGC
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 85 nucleotides
chain B contains 21 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: 540
n_atoms_counter: 540
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((((((((((((((....))))))))))(((....((((((......))..)))).......)))..._
chain: 2: _)))))))))))))))))))))_
nucl1: 30, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 29, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 28, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 27, chain1: 0, <---> nucl2: 38, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 38
nucl1: 26, chain1: 0, <---> nucl2: 39, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 39
nucl1: 25, chain1: 0, <---> nucl2: 40, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 40
nucl1: 24, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 23, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 22, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 21, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 55, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 54, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 53, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 52, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 45, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/HIV85-siRNA121-30d0cd08/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV85-siRNA121-30d0cd08/inputs/seq.fa: 2
curr_seq: _GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC_
curr_seq: _GAUCUUCCCUAAAAAAUUAGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC
chainId: B, chainSeq: GAUCUUCCCUAAAAAAUUAGC
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 85 nucleotides
chain B contains 21 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: 540
n_atoms_counter: 540
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((((((((((((((....))))))))))(((....((((((......))..)))).......)))..._
chain: 2: _)))))))))))))))))))))_
nucl1: 30, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 29, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 28, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 27, chain1: 0, <---> nucl2: 38, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 38
nucl1: 26, chain1: 0, <---> nucl2: 39, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 39
nucl1: 25, chain1: 0, <---> nucl2: 40, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 40
nucl1: 24, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 23, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 22, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 21, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 55, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 54, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 53, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 52, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 45, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/HIV85-siRNA121-30d0cd08/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV85-siRNA121-30d0cd08/inputs/seq.fa: 2
curr_seq: _GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC_
curr_seq: _GAUCUUCCCUAAAAAAUUAGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC
chainId: B, chainSeq: GAUCUUCCCUAAAAAAUUAGC
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 85 nucleotides
chain B contains 21 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: 540
n_atoms_counter: 540
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((((((((((((((....))))))))))(((....((((((......))..)))).......)))..._
chain: 2: _)))))))))))))))))))))_
nucl1: 30, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 29, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 28, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 27, chain1: 0, <---> nucl2: 38, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 38
nucl1: 26, chain1: 0, <---> nucl2: 39, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 39
nucl1: 25, chain1: 0, <---> nucl2: 40, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 40
nucl1: 24, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 23, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 22, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 21, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 55, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 54, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 53, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 52, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 45, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/HIV85-siRNA121-30d0cd08/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV85-siRNA121-30d0cd08/inputs/seq.fa: 2
curr_seq: _GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC_
curr_seq: _GAUCUUCCCUAAAAAAUUAGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC
chainId: B, chainSeq: GAUCUUCCCUAAAAAAUUAGC
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 85 nucleotides
chain B contains 21 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: 540
n_atoms_counter: 540
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((((((((((((((....))))))))))(((....((((((......))..)))).......)))..._
chain: 2: _)))))))))))))))))))))_
nucl1: 30, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 29, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 28, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 27, chain1: 0, <---> nucl2: 38, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 38
nucl1: 26, chain1: 0, <---> nucl2: 39, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 39
nucl1: 25, chain1: 0, <---> nucl2: 40, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 40
nucl1: 24, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 23, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 22, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 21, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 55, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 54, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 53, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 52, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 45, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/HIV85-siRNA121-30d0cd08/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV85-siRNA121-30d0cd08/inputs/seq.fa: 2
curr_seq: _GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC_
curr_seq: _GAUCUUCCCUAAAAAAUUAGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC
chainId: B, chainSeq: GAUCUUCCCUAAAAAAUUAGC
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 85 nucleotides
chain B contains 21 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: 540
n_atoms_counter: 540
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((((((((((((((....))))))))))(((....((((((......))..)))).......)))..._
chain: 2: _)))))))))))))))))))))_
nucl1: 30, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 29, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 28, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 27, chain1: 0, <---> nucl2: 38, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 38
nucl1: 26, chain1: 0, <---> nucl2: 39, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 39
nucl1: 25, chain1: 0, <---> nucl2: 40, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 40
nucl1: 24, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 23, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 22, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 21, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 55, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 54, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 53, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 52, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 45, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/HIV85-siRNA121-30d0cd08/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV85-siRNA121-30d0cd08/inputs/seq.fa: 2
curr_seq: _GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC_
curr_seq: _GAUCUUCCCUAAAAAAUUAGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC
chainId: B, chainSeq: GAUCUUCCCUAAAAAAUUAGC
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 85 nucleotides
chain B contains 21 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: 540
n_atoms_counter: 540
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((((((((((((((....))))))))))(((....((((((......))..)))).......)))..._
chain: 2: _)))))))))))))))))))))_
nucl1: 30, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 29, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 28, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 27, chain1: 0, <---> nucl2: 38, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 38
nucl1: 26, chain1: 0, <---> nucl2: 39, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 39
nucl1: 25, chain1: 0, <---> nucl2: 40, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 40
nucl1: 24, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 23, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 22, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 21, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 55, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 54, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 53, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 52, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 45, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/HIV85-siRNA121-30d0cd08/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV85-siRNA121-30d0cd08/inputs/seq.fa: 2
curr_seq: _GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC_
curr_seq: _GAUCUUCCCUAAAAAAUUAGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC
chainId: B, chainSeq: GAUCUUCCCUAAAAAAUUAGC
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 85 nucleotides
chain B contains 21 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: 540
n_atoms_counter: 540
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((((((((((((((....))))))))))(((....((((((......))..)))).......)))..._
chain: 2: _)))))))))))))))))))))_
nucl1: 30, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 29, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 28, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 27, chain1: 0, <---> nucl2: 38, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 38
nucl1: 26, chain1: 0, <---> nucl2: 39, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 39
nucl1: 25, chain1: 0, <---> nucl2: 40, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 40
nucl1: 24, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 23, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 22, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 21, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 55, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 54, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 53, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 52, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 45, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/HIV85-siRNA121-30d0cd08/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV85-siRNA121-30d0cd08/inputs/seq.fa: 2
curr_seq: _GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC_
curr_seq: _GAUCUUCCCUAAAAAAUUAGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC
chainId: B, chainSeq: GAUCUUCCCUAAAAAAUUAGC
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 85 nucleotides
chain B contains 21 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: 540
n_atoms_counter: 540
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((((((((((((((....))))))))))(((....((((((......))..)))).......)))..._
chain: 2: _)))))))))))))))))))))_
nucl1: 30, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 29, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 28, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 27, chain1: 0, <---> nucl2: 38, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 38
nucl1: 26, chain1: 0, <---> nucl2: 39, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 39
nucl1: 25, chain1: 0, <---> nucl2: 40, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 40
nucl1: 24, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 23, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 22, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 21, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 55, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 54, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 53, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 52, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 45, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/HIV85-siRNA121-30d0cd08/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV85-siRNA121-30d0cd08/inputs/seq.fa: 2
curr_seq: _GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC_
curr_seq: _GAUCUUCCCUAAAAAAUUAGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC
chainId: B, chainSeq: GAUCUUCCCUAAAAAAUUAGC
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 85 nucleotides
chain B contains 21 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: 540
n_atoms_counter: 540
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((((((((((((((....))))))))))(((....((((((......))..)))).......)))..._
chain: 2: _)))))))))))))))))))))_
nucl1: 30, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 29, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 28, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 27, chain1: 0, <---> nucl2: 38, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 38
nucl1: 26, chain1: 0, <---> nucl2: 39, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 39
nucl1: 25, chain1: 0, <---> nucl2: 40, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 40
nucl1: 24, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 23, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 22, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 21, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 55, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 54, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 53, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 52, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 45, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/HIV85-siRNA121-30d0cd08/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV85-siRNA121-30d0cd08/inputs/seq.fa: 2
curr_seq: _GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC_
curr_seq: _GAUCUUCCCUAAAAAAUUAGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCAC
chainId: B, chainSeq: GAUCUUCCCUAAAAAAUUAGC
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 85 nucleotides
chain B contains 21 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: 540
n_atoms_counter: 540
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((((((((((((((....))))))))))(((....((((((......))..)))).......)))..._
chain: 2: _)))))))))))))))))))))_
nucl1: 30, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 29, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 28, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 27, chain1: 0, <---> nucl2: 38, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 38
nucl1: 26, chain1: 0, <---> nucl2: 39, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 39
nucl1: 25, chain1: 0, <---> nucl2: 40, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 40
nucl1: 24, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 23, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 22, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 21, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 57, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 56, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 55, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 54, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 53, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 52, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 45, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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: 2353.317556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2353.317556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.082763 (E_RNA)
where:
Base-Base interactions energy: -11.851
where: short stacking energy: -11.851
Base-Backbone interact. energy: -0.000
local terms energy: -413.231456
where:
bonds (distance) C4'-P energy: -102.987
bonds (distance) P-C4' energy: -96.622
flat angles C4'-P-C4' energy: -77.828
flat angles P-C4'-P energy: -89.027
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 2778.400 (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: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 2353.317556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2353.317556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.082763 (E_RNA)
where:
Base-Base interactions energy: -11.851
where: short stacking energy: -11.851
Base-Backbone interact. energy: -0.000
local terms energy: -413.231456
where:
bonds (distance) C4'-P energy: -102.987
bonds (distance) P-C4' energy: -96.622
flat angles C4'-P-C4' energy: -77.828
flat angles P-C4'-P energy: -89.027
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 2778.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: 2353.317556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2353.317556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.082763 (E_RNA)
where:
Base-Base interactions energy: -11.851
where: short stacking energy: -11.851
Base-Backbone interact. energy: -0.000
local terms energy: -413.231456
where:
bonds (distance) C4'-P energy: -102.987
bonds (distance) P-C4' energy: -96.622
flat angles C4'-P-C4' energy: -77.828
flat angles P-C4'-P energy: -89.027
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 2778.400 (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: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: 2353.317556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2353.317556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.082763 (E_RNA)
where:
Base-Base interactions energy: -11.851
where: short stacking energy: -11.851
Base-Backbone interact. energy: -0.000
local terms energy: -413.231456
where:
bonds (distance) C4'-P energy: -102.987
bonds (distance) P-C4' energy: -96.622
flat angles C4'-P-C4' energy: -77.828
flat angles P-C4'-P energy: -89.027
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 2778.400 (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: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: 2353.317556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2353.317556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.082763 (E_RNA)
where:
Base-Base interactions energy: -11.851
where: short stacking energy: -11.851
Base-Backbone interact. energy: -0.000
local terms energy: -413.231456
where:
bonds (distance) C4'-P energy: -102.987
bonds (distance) P-C4' energy: -96.622
flat angles C4'-P-C4' energy: -77.828
flat angles P-C4'-P energy: -89.027
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 2778.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 2353.317556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2353.317556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.082763 (E_RNA)
where:
Base-Base interactions energy: -11.851
where: short stacking energy: -11.851
Base-Backbone interact. energy: -0.000
local terms energy: -413.231456
where:
bonds (distance) C4'-P energy: -102.987
bonds (distance) P-C4' energy: -96.622
flat angles C4'-P-C4' energy: -77.828
flat angles P-C4'-P energy: -89.027
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 2778.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 2353.317556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2353.317556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.082763 (E_RNA)
where:
Base-Base interactions energy: -11.851
where: short stacking energy: -11.851
Base-Backbone interact. energy: -0.000
local terms energy: -413.231456
where:
bonds (distance) C4'-P energy: -102.987
bonds (distance) P-C4' energy: -96.622
flat angles C4'-P-C4' energy: -77.828
flat angles P-C4'-P energy: -89.027
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 2778.400 (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: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: 2353.317556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2353.317556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.082763 (E_RNA)
where:
Base-Base interactions energy: -11.851
where: short stacking energy: -11.851
Base-Backbone interact. energy: -0.000
local terms energy: -413.231456
where:
bonds (distance) C4'-P energy: -102.987
bonds (distance) P-C4' energy: -96.622
flat angles C4'-P-C4' energy: -77.828
flat angles P-C4'-P energy: -89.027
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 2778.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: 2353.317556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2353.317556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.082763 (E_RNA)
where:
Base-Base interactions energy: -11.851
where: short stacking energy: -11.851
Base-Backbone interact. energy: -0.000
local terms energy: -413.231456
where:
bonds (distance) C4'-P energy: -102.987
bonds (distance) P-C4' energy: -96.622
flat angles C4'-P-C4' energy: -77.828
flat angles P-C4'-P energy: -89.027
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 2778.400 (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: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 2353.317556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2353.317556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.082763 (E_RNA)
where:
Base-Base interactions energy: -11.851
where: short stacking energy: -11.851
Base-Backbone interact. energy: -0.000
local terms energy: -413.231456
where:
bonds (distance) C4'-P energy: -102.987
bonds (distance) P-C4' energy: -96.622
flat angles C4'-P-C4' energy: -77.828
flat angles P-C4'-P energy: -89.027
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 2778.400 (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: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -857.808319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.808319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.409671 (E_RNA)
where:
Base-Base interactions energy: -579.430
where: short stacking energy: -249.157
Base-Backbone interact. energy: -0.041
local terms energy: -299.938553
where:
bonds (distance) C4'-P energy: -57.530
bonds (distance) P-C4' energy: -74.490
flat angles C4'-P-C4' energy: -67.150
flat angles P-C4'-P energy: -41.886
tors. eta vs tors. theta energy: -58.883
Dist. restrs. and SS energy: 21.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -796.378233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.378233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.144354 (E_RNA)
where:
Base-Base interactions energy: -552.654
where: short stacking energy: -199.061
Base-Backbone interact. energy: 1.333
local terms energy: -261.823263
where:
bonds (distance) C4'-P energy: -65.818
bonds (distance) P-C4' energy: -72.416
flat angles C4'-P-C4' energy: -51.022
flat angles P-C4'-P energy: -27.388
tors. eta vs tors. theta energy: -45.179
Dist. restrs. and SS energy: 16.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -821.454640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.454640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.063176 (E_RNA)
where:
Base-Base interactions energy: -579.235
where: short stacking energy: -216.090
Base-Backbone interact. energy: -0.674
local terms energy: -256.154516
where:
bonds (distance) C4'-P energy: -59.354
bonds (distance) P-C4' energy: -49.741
flat angles C4'-P-C4' energy: -67.435
flat angles P-C4'-P energy: -35.867
tors. eta vs tors. theta energy: -43.756
Dist. restrs. and SS energy: 14.609 (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: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -703.810156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.810156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.106590 (E_RNA)
where:
Base-Base interactions energy: -462.182
where: short stacking energy: -168.430
Base-Backbone interact. energy: 1.753
local terms energy: -262.678363
where:
bonds (distance) C4'-P energy: -63.114
bonds (distance) P-C4' energy: -61.998
flat angles C4'-P-C4' energy: -63.445
flat angles P-C4'-P energy: -40.600
tors. eta vs tors. theta energy: -33.521
Dist. restrs. and SS energy: 19.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -735.241651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.241651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.943645 (E_RNA)
where:
Base-Base interactions energy: -522.263
where: short stacking energy: -187.907
Base-Backbone interact. energy: -1.776
local terms energy: -241.071288
where:
bonds (distance) C4'-P energy: -63.334
bonds (distance) P-C4' energy: -61.607
flat angles C4'-P-C4' energy: -35.530
flat angles P-C4'-P energy: -42.373
tors. eta vs tors. theta energy: -38.228
Dist. restrs. and SS energy: 29.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -722.153745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.153745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.160764 (E_RNA)
where:
Base-Base interactions energy: -488.233
where: short stacking energy: -161.392
Base-Backbone interact. energy: -0.570
local terms energy: -250.357562
where:
bonds (distance) C4'-P energy: -69.805
bonds (distance) P-C4' energy: -66.460
flat angles C4'-P-C4' energy: -42.671
flat angles P-C4'-P energy: -34.278
tors. eta vs tors. theta energy: -37.143
Dist. restrs. and SS energy: 17.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -725.317667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.317667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.373232 (E_RNA)
where:
Base-Base interactions energy: -509.080
where: short stacking energy: -195.781
Base-Backbone interact. energy: 1.453
local terms energy: -236.746061
where:
bonds (distance) C4'-P energy: -46.450
bonds (distance) P-C4' energy: -51.440
flat angles C4'-P-C4' energy: -58.345
flat angles P-C4'-P energy: -36.359
tors. eta vs tors. theta energy: -44.151
Dist. restrs. and SS energy: 19.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -694.369362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.369362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.385205 (E_RNA)
where:
Base-Base interactions energy: -492.453
where: short stacking energy: -198.855
Base-Backbone interact. energy: -1.072
local terms energy: -218.860005
where:
bonds (distance) C4'-P energy: -46.166
bonds (distance) P-C4' energy: -44.198
flat angles C4'-P-C4' energy: -58.726
flat angles P-C4'-P energy: -28.694
tors. eta vs tors. theta energy: -41.077
Dist. restrs. and SS energy: 18.016 (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: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -645.716823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.716823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.476164 (E_RNA)
where:
Base-Base interactions energy: -455.117
where: short stacking energy: -173.382
Base-Backbone interact. energy: -1.840
local terms energy: -226.519789
where:
bonds (distance) C4'-P energy: -39.311
bonds (distance) P-C4' energy: -55.705
flat angles C4'-P-C4' energy: -47.810
flat angles P-C4'-P energy: -36.567
tors. eta vs tors. theta energy: -47.127
Dist. restrs. and SS energy: 37.759 (S_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: -558.026654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.026654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.715572 (E_RNA)
where:
Base-Base interactions energy: -394.153
where: short stacking energy: -166.033
Base-Backbone interact. energy: -0.884
local terms energy: -205.012056
where:
bonds (distance) C4'-P energy: -39.336
bonds (distance) P-C4' energy: -50.671
flat angles C4'-P-C4' energy: -38.347
flat angles P-C4'-P energy: -40.074
tors. eta vs tors. theta energy: -36.583
Dist. restrs. and SS energy: 41.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -925.684954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.684954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.336624 (E_RNA)
where:
Base-Base interactions energy: -636.484
where: short stacking energy: -240.713
Base-Backbone interact. energy: -0.829
local terms energy: -306.023240
where:
bonds (distance) C4'-P energy: -64.944
bonds (distance) P-C4' energy: -68.515
flat angles C4'-P-C4' energy: -56.106
flat angles P-C4'-P energy: -49.176
tors. eta vs tors. theta energy: -67.282
Dist. restrs. and SS energy: 17.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -944.337842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.337842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.558519 (E_RNA)
where:
Base-Base interactions energy: -683.340
where: short stacking energy: -261.396
Base-Backbone interact. energy: -0.723
local terms energy: -269.495523
where:
bonds (distance) C4'-P energy: -55.282
bonds (distance) P-C4' energy: -54.157
flat angles C4'-P-C4' energy: -67.960
flat angles P-C4'-P energy: -43.494
tors. eta vs tors. theta energy: -48.602
Dist. restrs. and SS energy: 9.221 (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: 3
Temperature: 1.000000
Total energy: -841.623438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.623438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.421777 (E_RNA)
where:
Base-Base interactions energy: -579.337
where: short stacking energy: -222.465
Base-Backbone interact. energy: 0.712
local terms energy: -274.796194
where:
bonds (distance) C4'-P energy: -69.744
bonds (distance) P-C4' energy: -64.077
flat angles C4'-P-C4' energy: -60.934
flat angles P-C4'-P energy: -33.367
tors. eta vs tors. theta energy: -46.675
Dist. restrs. and SS energy: 11.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -843.700467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.700467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.498348 (E_RNA)
where:
Base-Base interactions energy: -589.770
where: short stacking energy: -223.372
Base-Backbone interact. energy: -0.710
local terms energy: -271.018143
where:
bonds (distance) C4'-P energy: -61.841
bonds (distance) P-C4' energy: -61.263
flat angles C4'-P-C4' energy: -48.195
flat angles P-C4'-P energy: -47.867
tors. eta vs tors. theta energy: -51.852
Dist. restrs. and SS energy: 17.798 (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: 3
Temperature: 1.100000
Total energy: -729.561191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.561191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.219290 (E_RNA)
where:
Base-Base interactions energy: -503.642
where: short stacking energy: -186.263
Base-Backbone interact. energy: 0.344
local terms energy: -251.920659
where:
bonds (distance) C4'-P energy: -64.617
bonds (distance) P-C4' energy: -61.267
flat angles C4'-P-C4' energy: -62.031
flat angles P-C4'-P energy: -31.971
tors. eta vs tors. theta energy: -32.034
Dist. restrs. and SS energy: 25.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -826.523692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.523692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.201855 (E_RNA)
where:
Base-Base interactions energy: -588.557
where: short stacking energy: -210.293
Base-Backbone interact. energy: 1.375
local terms energy: -260.019859
where:
bonds (distance) C4'-P energy: -57.834
bonds (distance) P-C4' energy: -55.941
flat angles C4'-P-C4' energy: -65.300
flat angles P-C4'-P energy: -32.993
tors. eta vs tors. theta energy: -47.952
Dist. restrs. and SS energy: 20.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -741.579624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.579624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.066179 (E_RNA)
where:
Base-Base interactions energy: -507.960
where: short stacking energy: -201.800
Base-Backbone interact. energy: -1.186
local terms energy: -252.920478
where:
bonds (distance) C4'-P energy: -62.948
bonds (distance) P-C4' energy: -57.633
flat angles C4'-P-C4' energy: -47.037
flat angles P-C4'-P energy: -34.796
tors. eta vs tors. theta energy: -50.508
Dist. restrs. and SS energy: 20.487 (S_DIST_RNA)
chem. 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: -716.898744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.898744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.263134 (E_RNA)
where:
Base-Base interactions energy: -500.193
where: short stacking energy: -179.707
Base-Backbone interact. energy: -0.644
local terms energy: -238.426174
where:
bonds (distance) C4'-P energy: -60.864
bonds (distance) P-C4' energy: -54.552
flat angles C4'-P-C4' energy: -50.508
flat angles P-C4'-P energy: -36.512
tors. eta vs tors. theta energy: -35.990
Dist. restrs. and SS energy: 22.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -752.392115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.392115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.794769 (E_RNA)
where:
Base-Base interactions energy: -537.406
where: short stacking energy: -205.997
Base-Backbone interact. energy: 0.235
local terms energy: -238.623739
where:
bonds (distance) C4'-P energy: -61.553
bonds (distance) P-C4' energy: -56.235
flat angles C4'-P-C4' energy: -38.030
flat angles P-C4'-P energy: -27.717
tors. eta vs tors. theta energy: -55.089
Dist. restrs. and SS energy: 23.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -695.421192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.421192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.785413 (E_RNA)
where:
Base-Base interactions energy: -503.566
where: short stacking energy: -197.005
Base-Backbone interact. energy: 0.744
local terms energy: -218.982223
where:
bonds (distance) C4'-P energy: -56.021
bonds (distance) P-C4' energy: -50.532
flat angles C4'-P-C4' energy: -49.185
flat angles P-C4'-P energy: -22.476
tors. eta vs tors. theta energy: -40.769
Dist. restrs. and SS energy: 24.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.019 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -985.561006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.561006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.564846 (E_RNA)
where:
Base-Base interactions energy: -700.398
where: short stacking energy: -253.421
Base-Backbone interact. energy: -0.779
local terms energy: -296.387697
where:
bonds (distance) C4'-P energy: -67.902
bonds (distance) P-C4' energy: -65.389
flat angles C4'-P-C4' energy: -67.650
flat angles P-C4'-P energy: -34.043
tors. eta vs tors. theta energy: -61.404
Dist. restrs. and SS energy: 12.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -999.698072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.698072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.378766 (E_RNA)
where:
Base-Base interactions energy: -705.232
where: short stacking energy: -254.623
Base-Backbone interact. energy: -1.525
local terms energy: -298.621295
where:
bonds (distance) C4'-P energy: -66.137
bonds (distance) P-C4' energy: -64.812
flat angles C4'-P-C4' energy: -65.869
flat angles P-C4'-P energy: -46.741
tors. eta vs tors. theta energy: -55.062
Dist. restrs. and SS energy: 5.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -885.619838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.619838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.597311 (E_RNA)
where:
Base-Base interactions energy: -620.585
where: short stacking energy: -238.449
Base-Backbone interact. energy: -0.314
local terms energy: -284.398066
where:
bonds (distance) C4'-P energy: -61.255
bonds (distance) P-C4' energy: -68.715
flat angles C4'-P-C4' energy: -64.425
flat angles P-C4'-P energy: -36.282
tors. eta vs tors. theta energy: -53.721
Dist. restrs. and SS energy: 17.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.700 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -864.748220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.748220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.395696 (E_RNA)
where:
Base-Base interactions energy: -600.096
where: short stacking energy: -219.226
Base-Backbone interact. energy: -0.667
local terms energy: -277.632291
where:
bonds (distance) C4'-P energy: -58.721
bonds (distance) P-C4' energy: -60.921
flat angles C4'-P-C4' energy: -66.162
flat angles P-C4'-P energy: -45.361
tors. eta vs tors. theta energy: -46.467
Dist. restrs. and SS energy: 13.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -867.043170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.043170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.544561 (E_RNA)
where:
Base-Base interactions energy: -621.836
where: short stacking energy: -226.858
Base-Backbone interact. energy: -0.219
local terms energy: -255.489344
where:
bonds (distance) C4'-P energy: -63.536
bonds (distance) P-C4' energy: -52.691
flat angles C4'-P-C4' energy: -59.311
flat angles P-C4'-P energy: -36.388
tors. eta vs tors. theta energy: -43.564
Dist. restrs. and SS energy: 10.501 (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: 4
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -740.849528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.849528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.699801 (E_RNA)
where:
Base-Base interactions energy: -507.010
where: short stacking energy: -160.424
Base-Backbone interact. energy: -0.596
local terms energy: -249.093551
where:
bonds (distance) C4'-P energy: -66.780
bonds (distance) P-C4' energy: -66.638
flat angles C4'-P-C4' energy: -54.887
flat angles P-C4'-P energy: -24.352
tors. eta vs tors. theta energy: -36.437
Dist. restrs. and SS energy: 15.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -844.616917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.616917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.180165 (E_RNA)
where:
Base-Base interactions energy: -587.807
where: short stacking energy: -211.064
Base-Backbone interact. energy: -0.965
local terms energy: -275.408172
where:
bonds (distance) C4'-P energy: -54.357
bonds (distance) P-C4' energy: -61.465
flat angles C4'-P-C4' energy: -58.853
flat angles P-C4'-P energy: -39.214
tors. eta vs tors. theta energy: -61.520
Dist. restrs. and SS energy: 19.563 (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: 6
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -738.755556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.755556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.110417 (E_RNA)
where:
Base-Base interactions energy: -508.434
where: short stacking energy: -219.977
Base-Backbone interact. energy: 0.911
local terms energy: -256.587226
where:
bonds (distance) C4'-P energy: -55.095
bonds (distance) P-C4' energy: -55.226
flat angles C4'-P-C4' energy: -56.123
flat angles P-C4'-P energy: -32.310
tors. eta vs tors. theta energy: -57.833
Dist. restrs. and SS energy: 25.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -827.572917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.572917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.076889 (E_RNA)
where:
Base-Base interactions energy: -620.730
where: short stacking energy: -244.644
Base-Backbone interact. energy: -1.029
local terms energy: -225.317196
where:
bonds (distance) C4'-P energy: -33.509
bonds (distance) P-C4' energy: -48.290
flat angles C4'-P-C4' energy: -47.260
flat angles P-C4'-P energy: -39.550
tors. eta vs tors. theta energy: -56.708
Dist. restrs. and SS energy: 19.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -706.372686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.372686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.593551 (E_RNA)
where:
Base-Base interactions energy: -510.997
where: short stacking energy: -205.094
Base-Backbone interact. energy: 1.609
local terms energy: -220.205929
where:
bonds (distance) C4'-P energy: -54.996
bonds (distance) P-C4' energy: -48.519
flat angles C4'-P-C4' energy: -53.004
flat angles P-C4'-P energy: -20.978
tors. eta vs tors. theta energy: -42.709
Dist. restrs. and SS energy: 23.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -985.910186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.910186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.369606 (E_RNA)
where:
Base-Base interactions energy: -693.122
where: short stacking energy: -257.774
Base-Backbone interact. energy: -1.556
local terms energy: -302.691730
where:
bonds (distance) C4'-P energy: -74.208
bonds (distance) P-C4' energy: -62.271
flat angles C4'-P-C4' energy: -67.257
flat angles P-C4'-P energy: -38.721
tors. eta vs tors. theta energy: -60.235
Dist. restrs. and SS energy: 11.459 (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: 3
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -1074.968354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.968354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.267714 (E_RNA)
where:
Base-Base interactions energy: -772.847
where: short stacking energy: -280.528
Base-Backbone interact. energy: -0.790
local terms energy: -309.000764
where:
bonds (distance) C4'-P energy: -63.424
bonds (distance) P-C4' energy: -62.021
flat angles C4'-P-C4' energy: -64.473
flat angles P-C4'-P energy: -53.508
tors. eta vs tors. theta energy: -65.575
Dist. restrs. and SS energy: 6.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -881.358565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.358565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.636446 (E_RNA)
where:
Base-Base interactions energy: -600.477
where: short stacking energy: -213.630
Base-Backbone interact. energy: -0.257
local terms energy: -293.445076
where:
bonds (distance) C4'-P energy: -63.255
bonds (distance) P-C4' energy: -58.555
flat angles C4'-P-C4' energy: -67.741
flat angles P-C4'-P energy: -48.249
tors. eta vs tors. theta energy: -55.645
Dist. restrs. and SS energy: 12.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -959.697062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.697062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.974857 (E_RNA)
where:
Base-Base interactions energy: -662.380
where: short stacking energy: -255.889
Base-Backbone interact. energy: -1.619
local terms energy: -303.975905
where:
bonds (distance) C4'-P energy: -65.793
bonds (distance) P-C4' energy: -73.135
flat angles C4'-P-C4' energy: -66.344
flat angles P-C4'-P energy: -38.183
tors. eta vs tors. theta energy: -60.521
Dist. restrs. and SS energy: 8.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -907.230041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.230041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.119369 (E_RNA)
where:
Base-Base interactions energy: -614.306
where: short stacking energy: -235.931
Base-Backbone interact. energy: -0.907
local terms energy: -299.906376
where:
bonds (distance) C4'-P energy: -53.593
bonds (distance) P-C4' energy: -68.930
flat angles C4'-P-C4' energy: -58.746
flat angles P-C4'-P energy: -43.069
tors. eta vs tors. theta energy: -75.569
Dist. restrs. and SS energy: 7.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -853.639181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.639181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.080547 (E_RNA)
where:
Base-Base interactions energy: -620.773
where: short stacking energy: -222.867
Base-Backbone interact. energy: -1.072
local terms energy: -241.235548
where:
bonds (distance) C4'-P energy: -46.299
bonds (distance) P-C4' energy: -54.974
flat angles C4'-P-C4' energy: -49.833
flat angles P-C4'-P energy: -39.818
tors. eta vs tors. theta energy: -50.311
Dist. restrs. and SS energy: 9.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -698.729155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.729155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.509154 (E_RNA)
where:
Base-Base interactions energy: -490.563
where: short stacking energy: -187.586
Base-Backbone interact. energy: 1.399
local terms energy: -235.345291
where:
bonds (distance) C4'-P energy: -63.381
bonds (distance) P-C4' energy: -60.564
flat angles C4'-P-C4' energy: -46.581
flat angles P-C4'-P energy: -23.830
tors. eta vs tors. theta energy: -40.990
Dist. restrs. and SS energy: 25.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -840.809263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.809263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.352980 (E_RNA)
where:
Base-Base interactions energy: -614.584
where: short stacking energy: -236.873
Base-Backbone interact. energy: 0.901
local terms energy: -237.669684
where:
bonds (distance) C4'-P energy: -42.681
bonds (distance) P-C4' energy: -50.862
flat angles C4'-P-C4' energy: -57.214
flat angles P-C4'-P energy: -39.678
tors. eta vs tors. theta energy: -47.235
Dist. restrs. and SS energy: 10.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -728.610480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.610480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.085442 (E_RNA)
where:
Base-Base interactions energy: -496.378
where: short stacking energy: -185.313
Base-Backbone interact. energy: -0.859
local terms energy: -257.848464
where:
bonds (distance) C4'-P energy: -58.827
bonds (distance) P-C4' energy: -55.456
flat angles C4'-P-C4' energy: -55.640
flat angles P-C4'-P energy: -36.390
tors. eta vs tors. theta energy: -51.534
Dist. restrs. and SS energy: 26.475 (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: 10
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -784.451830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.451830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.864841 (E_RNA)
where:
Base-Base interactions energy: -562.159
where: short stacking energy: -202.072
Base-Backbone interact. energy: -1.552
local terms energy: -229.316534
where:
bonds (distance) C4'-P energy: -53.510
bonds (distance) P-C4' energy: -54.035
flat angles C4'-P-C4' energy: -47.699
flat angles P-C4'-P energy: -28.241
tors. eta vs tors. theta energy: -45.832
Dist. restrs. and SS energy: 8.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -1103.964103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.964103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.476333 (E_RNA)
where:
Base-Base interactions energy: -778.451
where: short stacking energy: -308.198
Base-Backbone interact. energy: -1.790
local terms energy: -329.416341
where:
bonds (distance) C4'-P energy: -64.588
bonds (distance) P-C4' energy: -68.156
flat angles C4'-P-C4' energy: -69.754
flat angles P-C4'-P energy: -50.328
tors. eta vs tors. theta energy: -76.590
Dist. restrs. and SS energy: 5.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -960.696228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.696228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.570996 (E_RNA)
where:
Base-Base interactions energy: -686.061
where: short stacking energy: -270.205
Base-Backbone interact. energy: -0.225
local terms energy: -293.285015
where:
bonds (distance) C4'-P energy: -63.207
bonds (distance) P-C4' energy: -60.269
flat angles C4'-P-C4' energy: -62.964
flat angles P-C4'-P energy: -37.076
tors. eta vs tors. theta energy: -69.768
Dist. restrs. and SS energy: 18.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -902.289556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.289556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.445388 (E_RNA)
where:
Base-Base interactions energy: -642.008
where: short stacking energy: -227.962
Base-Backbone interact. energy: -1.810
local terms energy: -270.627480
where:
bonds (distance) C4'-P energy: -59.653
bonds (distance) P-C4' energy: -55.101
flat angles C4'-P-C4' energy: -62.205
flat angles P-C4'-P energy: -34.125
tors. eta vs tors. theta energy: -59.544
Dist. restrs. and SS energy: 12.156 (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: 7
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -965.790933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.790933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.770890 (E_RNA)
where:
Base-Base interactions energy: -698.422
where: short stacking energy: -253.354
Base-Backbone interact. energy: -0.378
local terms energy: -278.970822
where:
bonds (distance) C4'-P energy: -59.802
bonds (distance) P-C4' energy: -70.352
flat angles C4'-P-C4' energy: -64.575
flat angles P-C4'-P energy: -27.001
tors. eta vs tors. theta energy: -57.240
Dist. restrs. and SS energy: 11.980 (S_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: 6
Temperature: 1.100000
Total energy: -865.335164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.335164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.452519 (E_RNA)
where:
Base-Base interactions energy: -597.925
where: short stacking energy: -228.207
Base-Backbone interact. energy: -1.140
local terms energy: -282.388018
where:
bonds (distance) C4'-P energy: -57.971
bonds (distance) P-C4' energy: -58.285
flat angles C4'-P-C4' energy: -72.620
flat angles P-C4'-P energy: -32.167
tors. eta vs tors. theta energy: -61.344
Dist. restrs. and SS energy: 16.117 (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: 9
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -867.233180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.233180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.340604 (E_RNA)
where:
Base-Base interactions energy: -624.066
where: short stacking energy: -240.777
Base-Backbone interact. energy: -0.605
local terms energy: -253.669193
where:
bonds (distance) C4'-P energy: -51.245
bonds (distance) P-C4' energy: -43.709
flat angles C4'-P-C4' energy: -59.872
flat angles P-C4'-P energy: -43.147
tors. eta vs tors. theta energy: -55.696
Dist. restrs. and SS energy: 11.107 (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: 8
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -910.991350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.991350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.210870 (E_RNA)
where:
Base-Base interactions energy: -666.169
where: short stacking energy: -258.486
Base-Backbone interact. energy: 0.004
local terms energy: -252.045866
where:
bonds (distance) C4'-P energy: -52.010
bonds (distance) P-C4' energy: -56.138
flat angles C4'-P-C4' energy: -56.315
flat angles P-C4'-P energy: -26.246
tors. eta vs tors. theta energy: -61.336
Dist. restrs. and SS energy: 7.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -652.949450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.949450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.419018 (E_RNA)
where:
Base-Base interactions energy: -466.778
where: short stacking energy: -189.010
Base-Backbone interact. energy: -0.785
local terms energy: -231.744374
where:
bonds (distance) C4'-P energy: -42.102
bonds (distance) P-C4' energy: -65.604
flat angles C4'-P-C4' energy: -53.412
flat angles P-C4'-P energy: -38.761
tors. eta vs tors. theta energy: -31.865
Dist. restrs. and SS energy: 45.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -840.538697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.538697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.234640 (E_RNA)
where:
Base-Base interactions energy: -619.433
where: short stacking energy: -229.641
Base-Backbone interact. energy: -0.234
local terms energy: -238.567202
where:
bonds (distance) C4'-P energy: -52.228
bonds (distance) P-C4' energy: -47.903
flat angles C4'-P-C4' energy: -60.293
flat angles P-C4'-P energy: -31.870
tors. eta vs tors. theta energy: -46.275
Dist. restrs. and SS energy: 17.696 (S_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: 6
Temperature: 1.350000
Total energy: -716.055858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.055858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.679838 (E_RNA)
where:
Base-Base interactions energy: -494.341
where: short stacking energy: -195.997
Base-Backbone interact. energy: 0.436
local terms energy: -242.774315
where:
bonds (distance) C4'-P energy: -52.876
bonds (distance) P-C4' energy: -61.914
flat angles C4'-P-C4' energy: -49.777
flat angles P-C4'-P energy: -29.632
tors. eta vs tors. theta energy: -48.576
Dist. restrs. and SS energy: 20.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -1096.338823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.338823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.293849 (E_RNA)
where:
Base-Base interactions energy: -765.532
where: short stacking energy: -288.859
Base-Backbone interact. energy: 0.522
local terms energy: -335.283711
where:
bonds (distance) C4'-P energy: -62.438
bonds (distance) P-C4' energy: -71.334
flat angles C4'-P-C4' energy: -73.759
flat angles P-C4'-P energy: -41.875
tors. eta vs tors. theta energy: -85.878
Dist. restrs. and SS energy: 3.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -952.933315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.933315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.607245 (E_RNA)
where:
Base-Base interactions energy: -656.971
where: short stacking energy: -241.235
Base-Backbone interact. energy: -1.265
local terms energy: -310.370917
where:
bonds (distance) C4'-P energy: -62.545
bonds (distance) P-C4' energy: -67.034
flat angles C4'-P-C4' energy: -71.456
flat angles P-C4'-P energy: -43.948
tors. eta vs tors. theta energy: -65.388
Dist. restrs. and SS energy: 15.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -907.040351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.040351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.651787 (E_RNA)
where:
Base-Base interactions energy: -647.795
where: short stacking energy: -232.694
Base-Backbone interact. energy: -1.480
local terms energy: -271.376601
where:
bonds (distance) C4'-P energy: -51.638
bonds (distance) P-C4' energy: -64.101
flat angles C4'-P-C4' energy: -61.242
flat angles P-C4'-P energy: -32.484
tors. eta vs tors. theta energy: -61.912
Dist. restrs. and SS energy: 13.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -978.580775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.580775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.420966 (E_RNA)
where:
Base-Base interactions energy: -693.666
where: short stacking energy: -257.061
Base-Backbone interact. energy: -1.507
local terms energy: -293.961274
where:
bonds (distance) C4'-P energy: -69.564
bonds (distance) P-C4' energy: -72.999
flat angles C4'-P-C4' energy: -53.086
flat angles P-C4'-P energy: -41.448
tors. eta vs tors. theta energy: -56.865
Dist. restrs. and SS energy: 9.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -910.398087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.398087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.060039 (E_RNA)
where:
Base-Base interactions energy: -643.413
where: short stacking energy: -235.456
Base-Backbone interact. energy: -2.124
local terms energy: -280.523599
where:
bonds (distance) C4'-P energy: -53.652
bonds (distance) P-C4' energy: -64.591
flat angles C4'-P-C4' energy: -53.628
flat angles P-C4'-P energy: -47.977
tors. eta vs tors. theta energy: -60.675
Dist. restrs. and SS energy: 15.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -984.544501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.544501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.237629 (E_RNA)
where:
Base-Base interactions energy: -709.177
where: short stacking energy: -274.777
Base-Backbone interact. energy: -0.928
local terms energy: -284.132165
where:
bonds (distance) C4'-P energy: -58.476
bonds (distance) P-C4' energy: -66.336
flat angles C4'-P-C4' energy: -56.821
flat angles P-C4'-P energy: -39.936
tors. eta vs tors. theta energy: -62.563
Dist. restrs. and SS energy: 9.693 (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: 9
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -838.387553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.387553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.420315 (E_RNA)
where:
Base-Base interactions energy: -594.465
where: short stacking energy: -209.494
Base-Backbone interact. energy: -0.118
local terms energy: -265.051576
where:
bonds (distance) C4'-P energy: -51.107
bonds (distance) P-C4' energy: -59.217
flat angles C4'-P-C4' energy: -68.303
flat angles P-C4'-P energy: -34.220
tors. eta vs tors. theta energy: -52.204
Dist. restrs. and SS energy: 21.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -868.209366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.209366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.678545 (E_RNA)
where:
Base-Base interactions energy: -632.827
where: short stacking energy: -239.676
Base-Backbone interact. energy: 4.951
local terms energy: -251.802058
where:
bonds (distance) C4'-P energy: -58.844
bonds (distance) P-C4' energy: -48.711
flat angles C4'-P-C4' energy: -56.476
flat angles P-C4'-P energy: -31.294
tors. eta vs tors. theta energy: -56.476
Dist. restrs. and SS energy: 11.469 (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: 4
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -649.532578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.532578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.137215 (E_RNA)
where:
Base-Base interactions energy: -461.062
where: short stacking energy: -176.237
Base-Backbone interact. energy: 1.842
local terms energy: -223.916531
where:
bonds (distance) C4'-P energy: -51.992
bonds (distance) P-C4' energy: -59.146
flat angles C4'-P-C4' energy: -44.961
flat angles P-C4'-P energy: -35.567
tors. eta vs tors. theta energy: -32.250
Dist. restrs. and SS energy: 33.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -699.129762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.129762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.412777 (E_RNA)
where:
Base-Base interactions energy: -480.816
where: short stacking energy: -185.006
Base-Backbone interact. energy: -0.768
local terms energy: -236.829006
where:
bonds (distance) C4'-P energy: -28.882
bonds (distance) P-C4' energy: -62.487
flat angles C4'-P-C4' energy: -51.837
flat angles P-C4'-P energy: -38.888
tors. eta vs tors. theta energy: -54.734
Dist. restrs. and SS energy: 19.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -1111.374954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.374954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.148277 (E_RNA)
where:
Base-Base interactions energy: -776.471
where: short stacking energy: -322.491
Base-Backbone interact. energy: -0.801
local terms energy: -337.876876
where:
bonds (distance) C4'-P energy: -72.890
bonds (distance) P-C4' energy: -65.425
flat angles C4'-P-C4' energy: -69.231
flat angles P-C4'-P energy: -48.330
tors. eta vs tors. theta energy: -82.001
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: 2, replica: 1
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -953.365063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.365063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.067439 (E_RNA)
where:
Base-Base interactions energy: -680.034
where: short stacking energy: -254.932
Base-Backbone interact. energy: 0.781
local terms energy: -286.814215
where:
bonds (distance) C4'-P energy: -65.621
bonds (distance) P-C4' energy: -66.477
flat angles C4'-P-C4' energy: -55.952
flat angles P-C4'-P energy: -35.944
tors. eta vs tors. theta energy: -62.819
Dist. restrs. and SS energy: 12.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -1038.071823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.071823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.923701 (E_RNA)
where:
Base-Base interactions energy: -739.479
where: short stacking energy: -274.554
Base-Backbone interact. energy: -0.789
local terms energy: -309.655401
where:
bonds (distance) C4'-P energy: -64.181
bonds (distance) P-C4' energy: -63.741
flat angles C4'-P-C4' energy: -67.609
flat angles P-C4'-P energy: -46.838
tors. eta vs tors. theta energy: -67.286
Dist. restrs. and SS energy: 11.852 (S_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: 8
Temperature: 1.050000
Total energy: -887.964814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.964814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.708557 (E_RNA)
where:
Base-Base interactions energy: -602.744
where: short stacking energy: -236.444
Base-Backbone interact. energy: -0.972
local terms energy: -301.993249
where:
bonds (distance) C4'-P energy: -67.149
bonds (distance) P-C4' energy: -64.793
flat angles C4'-P-C4' energy: -69.803
flat angles P-C4'-P energy: -34.285
tors. eta vs tors. theta energy: -65.963
Dist. restrs. and SS energy: 17.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -1044.926545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.926545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.350734 (E_RNA)
where:
Base-Base interactions energy: -723.452
where: short stacking energy: -278.026
Base-Backbone interact. energy: 0.555
local terms energy: -325.453685
where:
bonds (distance) C4'-P energy: -70.719
bonds (distance) P-C4' energy: -65.580
flat angles C4'-P-C4' energy: -63.183
flat angles P-C4'-P energy: -39.293
tors. eta vs tors. theta energy: -86.677
Dist. restrs. and SS energy: 3.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -880.246489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.246489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.956355 (E_RNA)
where:
Base-Base interactions energy: -631.566
where: short stacking energy: -243.970
Base-Backbone interact. energy: -0.340
local terms energy: -258.050852
where:
bonds (distance) C4'-P energy: -57.584
bonds (distance) P-C4' energy: -49.514
flat angles C4'-P-C4' energy: -50.932
flat angles P-C4'-P energy: -41.963
tors. eta vs tors. theta energy: -58.058
Dist. restrs. and SS energy: 9.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -833.291693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.291693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.727719 (E_RNA)
where:
Base-Base interactions energy: -588.888
where: short stacking energy: -222.994
Base-Backbone interact. energy: -0.228
local terms energy: -260.979323
where:
bonds (distance) C4'-P energy: -57.168
bonds (distance) P-C4' energy: -60.349
flat angles C4'-P-C4' energy: -50.494
flat angles P-C4'-P energy: -43.943
tors. eta vs tors. theta energy: -49.025
Dist. restrs. and SS energy: 16.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -903.588446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.588446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.039355 (E_RNA)
where:
Base-Base interactions energy: -655.674
where: short stacking energy: -249.407
Base-Backbone interact. energy: 3.237
local terms energy: -259.602675
where:
bonds (distance) C4'-P energy: -37.922
bonds (distance) P-C4' energy: -54.093
flat angles C4'-P-C4' energy: -62.911
flat angles P-C4'-P energy: -38.524
tors. eta vs tors. theta energy: -66.153
Dist. restrs. and SS energy: 8.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -760.472982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.472982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.595213 (E_RNA)
where:
Base-Base interactions energy: -559.559
where: short stacking energy: -208.983
Base-Backbone interact. energy: -0.880
local terms energy: -220.472991
where:
bonds (distance) C4'-P energy: -48.858
bonds (distance) P-C4' energy: -51.061
flat angles C4'-P-C4' energy: -53.912
flat angles P-C4'-P energy: -24.395
tors. eta vs tors. theta energy: -42.247
Dist. restrs. and SS energy: 20.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -651.584072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.584072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.563626 (E_RNA)
where:
Base-Base interactions energy: -459.760
where: short stacking energy: -184.004
Base-Backbone interact. energy: -1.416
local terms energy: -237.387324
where:
bonds (distance) C4'-P energy: -52.280
bonds (distance) P-C4' energy: -54.779
flat angles C4'-P-C4' energy: -56.150
flat angles P-C4'-P energy: -32.665
tors. eta vs tors. theta energy: -41.513
Dist. restrs. and SS energy: 46.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -1146.208545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.208545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.300527 (E_RNA)
where:
Base-Base interactions energy: -796.738
where: short stacking energy: -333.778
Base-Backbone interact. energy: -0.478
local terms energy: -351.084427
where:
bonds (distance) C4'-P energy: -69.645
bonds (distance) P-C4' energy: -72.188
flat angles C4'-P-C4' energy: -66.076
flat angles P-C4'-P energy: -56.383
tors. eta vs tors. theta energy: -86.793
Dist. restrs. and SS energy: 2.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -1025.698828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.698828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.592867 (E_RNA)
where:
Base-Base interactions energy: -725.244
where: short stacking energy: -281.592
Base-Backbone interact. energy: 0.024
local terms energy: -313.373463
where:
bonds (distance) C4'-P energy: -69.554
bonds (distance) P-C4' energy: -70.601
flat angles C4'-P-C4' energy: -66.009
flat angles P-C4'-P energy: -35.938
tors. eta vs tors. theta energy: -71.271
Dist. restrs. and SS energy: 12.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -928.166399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.166399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.061722 (E_RNA)
where:
Base-Base interactions energy: -657.676
where: short stacking energy: -251.201
Base-Backbone interact. energy: -0.520
local terms energy: -288.865456
where:
bonds (distance) C4'-P energy: -54.592
bonds (distance) P-C4' energy: -72.750
flat angles C4'-P-C4' energy: -59.450
flat angles P-C4'-P energy: -31.990
tors. eta vs tors. theta energy: -70.083
Dist. restrs. and SS energy: 18.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -1076.311098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.311098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.553153 (E_RNA)
where:
Base-Base interactions energy: -762.285
where: short stacking energy: -295.994
Base-Backbone interact. energy: 0.200
local terms energy: -317.467723
where:
bonds (distance) C4'-P energy: -67.362
bonds (distance) P-C4' energy: -63.056
flat angles C4'-P-C4' energy: -70.037
flat angles P-C4'-P energy: -43.058
tors. eta vs tors. theta energy: -73.955
Dist. restrs. and SS energy: 3.242 (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: 5
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -844.239369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.239369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.536296 (E_RNA)
where:
Base-Base interactions energy: -613.266
where: short stacking energy: -238.258
Base-Backbone interact. energy: -2.327
local terms energy: -255.943370
where:
bonds (distance) C4'-P energy: -55.400
bonds (distance) P-C4' energy: -56.112
flat angles C4'-P-C4' energy: -52.059
flat angles P-C4'-P energy: -38.432
tors. eta vs tors. theta energy: -53.941
Dist. restrs. and SS energy: 27.297 (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: 9
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -880.453701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.453701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.970115 (E_RNA)
where:
Base-Base interactions energy: -617.824
where: short stacking energy: -224.950
Base-Backbone interact. energy: -0.729
local terms energy: -277.416540
where:
bonds (distance) C4'-P energy: -55.588
bonds (distance) P-C4' energy: -65.627
flat angles C4'-P-C4' energy: -56.753
flat angles P-C4'-P energy: -40.706
tors. eta vs tors. theta energy: -58.742
Dist. restrs. and SS energy: 15.516 (S_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: 9
Temperature: 1.200000
Total energy: -844.877054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.877054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.487664 (E_RNA)
where:
Base-Base interactions energy: -577.128
where: short stacking energy: -216.679
Base-Backbone interact. energy: -2.407
local terms energy: -275.952443
where:
bonds (distance) C4'-P energy: -58.567
bonds (distance) P-C4' energy: -61.835
flat angles C4'-P-C4' energy: -63.147
flat angles P-C4'-P energy: -24.702
tors. eta vs tors. theta energy: -67.701
Dist. restrs. and SS energy: 10.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -872.472379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.472379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.117453 (E_RNA)
where:
Base-Base interactions energy: -616.072
where: short stacking energy: -248.608
Base-Backbone interact. energy: 1.778
local terms energy: -278.839083
where:
bonds (distance) C4'-P energy: -58.320
bonds (distance) P-C4' energy: -60.807
flat angles C4'-P-C4' energy: -60.550
flat angles P-C4'-P energy: -35.809
tors. eta vs tors. theta energy: -63.354
Dist. restrs. and SS energy: 20.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -847.052761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.052761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.587198 (E_RNA)
where:
Base-Base interactions energy: -602.390
where: short stacking energy: -239.538
Base-Backbone interact. energy: -1.311
local terms energy: -253.608047
where:
bonds (distance) C4'-P energy: -56.187
bonds (distance) P-C4' energy: -55.942
flat angles C4'-P-C4' energy: -45.667
flat angles P-C4'-P energy: -33.202
tors. eta vs tors. theta energy: -62.611
Dist. restrs. and SS energy: 9.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -729.645825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.645825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.502141 (E_RNA)
where:
Base-Base interactions energy: -525.837
where: short stacking energy: -207.359
Base-Backbone interact. energy: 0.031
local terms energy: -224.696761
where:
bonds (distance) C4'-P energy: -54.371
bonds (distance) P-C4' energy: -33.229
flat angles C4'-P-C4' energy: -48.289
flat angles P-C4'-P energy: -35.789
tors. eta vs tors. theta energy: -53.018
Dist. restrs. and SS energy: 20.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -1145.582741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.582741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.848417 (E_RNA)
where:
Base-Base interactions energy: -800.160
where: short stacking energy: -325.830
Base-Backbone interact. energy: 0.191
local terms energy: -347.879849
where:
bonds (distance) C4'-P energy: -63.123
bonds (distance) P-C4' energy: -68.834
flat angles C4'-P-C4' energy: -71.015
flat angles P-C4'-P energy: -60.138
tors. eta vs tors. theta energy: -84.770
Dist. restrs. and SS energy: 2.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -1035.703699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.703699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.197077 (E_RNA)
where:
Base-Base interactions energy: -719.040
where: short stacking energy: -279.913
Base-Backbone interact. energy: -2.124
local terms energy: -325.622606
where:
bonds (distance) C4'-P energy: -72.699
bonds (distance) P-C4' energy: -61.115
flat angles C4'-P-C4' energy: -68.445
flat angles P-C4'-P energy: -55.025
tors. eta vs tors. theta energy: -68.338
Dist. restrs. and SS energy: 10.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -1091.527014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.527014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.024933 (E_RNA)
where:
Base-Base interactions energy: -769.574
where: short stacking energy: -299.865
Base-Backbone interact. energy: -1.201
local terms energy: -324.249172
where:
bonds (distance) C4'-P energy: -58.879
bonds (distance) P-C4' energy: -64.919
flat angles C4'-P-C4' energy: -70.215
flat angles P-C4'-P energy: -44.264
tors. eta vs tors. theta energy: -85.973
Dist. restrs. and SS energy: 3.498 (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: 1
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -972.232855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.232855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.340108 (E_RNA)
where:
Base-Base interactions energy: -691.545
where: short stacking energy: -266.981
Base-Backbone interact. energy: -0.583
local terms energy: -290.212194
where:
bonds (distance) C4'-P energy: -58.450
bonds (distance) P-C4' energy: -66.251
flat angles C4'-P-C4' energy: -67.457
flat angles P-C4'-P energy: -25.868
tors. eta vs tors. theta energy: -72.185
Dist. restrs. and SS energy: 10.107 (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: 9
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -897.234504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.234504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.004773 (E_RNA)
where:
Base-Base interactions energy: -617.142
where: short stacking energy: -257.923
Base-Backbone interact. energy: 1.845
local terms energy: -300.707542
where:
bonds (distance) C4'-P energy: -50.562
bonds (distance) P-C4' energy: -65.689
flat angles C4'-P-C4' energy: -66.551
flat angles P-C4'-P energy: -47.930
tors. eta vs tors. theta energy: -69.976
Dist. restrs. and SS energy: 18.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -820.340650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.340650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.289608 (E_RNA)
where:
Base-Base interactions energy: -559.535
where: short stacking energy: -227.613
Base-Backbone interact. energy: -1.789
local terms energy: -279.966187
where:
bonds (distance) C4'-P energy: -62.738
bonds (distance) P-C4' energy: -56.593
flat angles C4'-P-C4' energy: -62.695
flat angles P-C4'-P energy: -35.194
tors. eta vs tors. theta energy: -62.747
Dist. restrs. and SS energy: 20.949 (S_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: 10
Temperature: 1.200000
Total energy: -918.469508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.469508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.374371 (E_RNA)
where:
Base-Base interactions energy: -655.556
where: short stacking energy: -264.571
Base-Backbone interact. energy: -2.930
local terms energy: -275.888065
where:
bonds (distance) C4'-P energy: -42.684
bonds (distance) P-C4' energy: -63.615
flat angles C4'-P-C4' energy: -71.321
flat angles P-C4'-P energy: -37.099
tors. eta vs tors. theta energy: -61.169
Dist. restrs. and SS energy: 15.905 (S_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: 10
Temperature: 1.250000
Total energy: -872.255989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.255989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.760539 (E_RNA)
where:
Base-Base interactions energy: -617.380
where: short stacking energy: -243.258
Base-Backbone interact. energy: -0.209
local terms energy: -267.172114
where:
bonds (distance) C4'-P energy: -48.160
bonds (distance) P-C4' energy: -56.092
flat angles C4'-P-C4' energy: -59.505
flat angles P-C4'-P energy: -35.502
tors. eta vs tors. theta energy: -67.913
Dist. restrs. and SS energy: 12.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -884.480220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.480220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.705430 (E_RNA)
where:
Base-Base interactions energy: -623.747
where: short stacking energy: -233.529
Base-Backbone interact. energy: -0.628
local terms energy: -272.955431
where:
bonds (distance) C4'-P energy: -50.451
bonds (distance) P-C4' energy: -59.203
flat angles C4'-P-C4' energy: -65.039
flat angles P-C4'-P energy: -38.603
tors. eta vs tors. theta energy: -59.660
Dist. restrs. and SS energy: 11.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -711.620106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.620106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.019203 (E_RNA)
where:
Base-Base interactions energy: -501.157
where: short stacking energy: -198.653
Base-Backbone interact. energy: -0.507
local terms energy: -241.355254
where:
bonds (distance) C4'-P energy: -44.564
bonds (distance) P-C4' energy: -55.073
flat angles C4'-P-C4' energy: -51.800
flat angles P-C4'-P energy: -37.383
tors. eta vs tors. theta energy: -52.535
Dist. restrs. and SS energy: 31.399 (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: 3
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -1155.221929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.221929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.255366 (E_RNA)
where:
Base-Base interactions energy: -832.798
where: short stacking energy: -335.644
Base-Backbone interact. energy: -1.124
local terms energy: -324.333773
where:
bonds (distance) C4'-P energy: -52.148
bonds (distance) P-C4' energy: -56.736
flat angles C4'-P-C4' energy: -74.921
flat angles P-C4'-P energy: -52.911
tors. eta vs tors. theta energy: -87.617
Dist. restrs. and SS energy: 3.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -1157.056408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.056408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.918785 (E_RNA)
where:
Base-Base interactions energy: -825.419
where: short stacking energy: -321.160
Base-Backbone interact. energy: -0.451
local terms energy: -334.048080
where:
bonds (distance) C4'-P energy: -62.213
bonds (distance) P-C4' energy: -66.891
flat angles C4'-P-C4' energy: -72.336
flat angles P-C4'-P energy: -40.154
tors. eta vs tors. theta energy: -92.454
Dist. restrs. and SS energy: 2.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -1043.509163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.509163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.398136 (E_RNA)
where:
Base-Base interactions energy: -744.805
where: short stacking energy: -293.438
Base-Backbone interact. energy: 0.333
local terms energy: -313.926413
where:
bonds (distance) C4'-P energy: -67.092
bonds (distance) P-C4' energy: -67.506
flat angles C4'-P-C4' energy: -67.048
flat angles P-C4'-P energy: -43.488
tors. eta vs tors. theta energy: -68.792
Dist. restrs. and SS energy: 14.889 (S_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: 11
Temperature: 1.050000
Total energy: -943.176670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.176670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.645475 (E_RNA)
where:
Base-Base interactions energy: -682.975
where: short stacking energy: -249.328
Base-Backbone interact. energy: -2.326
local terms energy: -269.344013
where:
bonds (distance) C4'-P energy: -61.948
bonds (distance) P-C4' energy: -56.364
flat angles C4'-P-C4' energy: -47.218
flat angles P-C4'-P energy: -31.627
tors. eta vs tors. theta energy: -72.187
Dist. restrs. and SS energy: 11.469 (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: 9
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -918.666770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.666770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.033863 (E_RNA)
where:
Base-Base interactions energy: -649.381
where: short stacking energy: -240.747
Base-Backbone interact. energy: -1.403
local terms energy: -280.249472
where:
bonds (distance) C4'-P energy: -49.212
bonds (distance) P-C4' energy: -61.219
flat angles C4'-P-C4' energy: -62.998
flat angles P-C4'-P energy: -47.991
tors. eta vs tors. theta energy: -58.831
Dist. restrs. and SS energy: 12.367 (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: 11
Temperature: 1.150000
Total energy: -943.890110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.890110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.076447 (E_RNA)
where:
Base-Base interactions energy: -684.646
where: short stacking energy: -263.576
Base-Backbone interact. energy: -0.272
local terms energy: -273.158257
where:
bonds (distance) C4'-P energy: -55.385
bonds (distance) P-C4' energy: -63.992
flat angles C4'-P-C4' energy: -68.263
flat angles P-C4'-P energy: -28.148
tors. eta vs tors. theta energy: -57.370
Dist. restrs. and SS energy: 14.186 (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: 5
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -814.388994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.388994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.078515 (E_RNA)
where:
Base-Base interactions energy: -573.118
where: short stacking energy: -234.239
Base-Backbone interact. energy: 6.874
local terms energy: -270.834989
where:
bonds (distance) C4'-P energy: -49.475
bonds (distance) P-C4' energy: -62.241
flat angles C4'-P-C4' energy: -65.583
flat angles P-C4'-P energy: -30.490
tors. eta vs tors. theta energy: -63.046
Dist. restrs. and SS energy: 22.690 (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: 6
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -898.033815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.033815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.803540 (E_RNA)
where:
Base-Base interactions energy: -618.860
where: short stacking energy: -236.005
Base-Backbone interact. energy: 2.130
local terms energy: -290.072959
where:
bonds (distance) C4'-P energy: -59.535
bonds (distance) P-C4' energy: -65.093
flat angles C4'-P-C4' energy: -58.947
flat angles P-C4'-P energy: -37.768
tors. eta vs tors. theta energy: -68.730
Dist. restrs. and SS energy: 8.770 (S_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: 11
Temperature: 1.300000
Total energy: -813.011193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.011193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.861610 (E_RNA)
where:
Base-Base interactions energy: -579.666
where: short stacking energy: -206.782
Base-Backbone interact. energy: -0.256
local terms energy: -239.940259
where:
bonds (distance) C4'-P energy: -42.648
bonds (distance) P-C4' energy: -50.986
flat angles C4'-P-C4' energy: -64.490
flat angles P-C4'-P energy: -26.301
tors. eta vs tors. theta energy: -55.515
Dist. restrs. and SS energy: 6.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -791.592790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.592790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.236509 (E_RNA)
where:
Base-Base interactions energy: -584.754
where: short stacking energy: -229.102
Base-Backbone interact. energy: -0.172
local terms energy: -225.310291
where:
bonds (distance) C4'-P energy: -53.402
bonds (distance) P-C4' energy: -42.419
flat angles C4'-P-C4' energy: -53.993
flat angles P-C4'-P energy: -22.796
tors. eta vs tors. theta energy: -52.701
Dist. restrs. and SS energy: 18.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -1180.222856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.222856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.714017 (E_RNA)
where:
Base-Base interactions energy: -827.792
where: short stacking energy: -334.575
Base-Backbone interact. energy: -0.608
local terms energy: -356.313538
where:
bonds (distance) C4'-P energy: -70.922
bonds (distance) P-C4' energy: -72.712
flat angles C4'-P-C4' energy: -75.300
flat angles P-C4'-P energy: -44.685
tors. eta vs tors. theta energy: -92.695
Dist. restrs. and SS energy: 4.491 (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: 8
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -1158.691066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.691066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.964630 (E_RNA)
where:
Base-Base interactions energy: -832.812
where: short stacking energy: -330.514
Base-Backbone interact. energy: 0.524
local terms energy: -328.677240
where:
bonds (distance) C4'-P energy: -59.505
bonds (distance) P-C4' energy: -61.086
flat angles C4'-P-C4' energy: -68.478
flat angles P-C4'-P energy: -47.356
tors. eta vs tors. theta energy: -92.253
Dist. restrs. and SS energy: 2.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -1044.679006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.679006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.506471 (E_RNA)
where:
Base-Base interactions energy: -744.158
where: short stacking energy: -286.376
Base-Backbone interact. energy: -1.345
local terms energy: -308.003404
where:
bonds (distance) C4'-P energy: -53.374
bonds (distance) P-C4' energy: -69.070
flat angles C4'-P-C4' energy: -63.888
flat angles P-C4'-P energy: -48.667
tors. eta vs tors. theta energy: -73.004
Dist. restrs. and SS energy: 8.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -944.886844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.886844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.398057 (E_RNA)
where:
Base-Base interactions energy: -648.357
where: short stacking energy: -260.346
Base-Backbone interact. energy: -0.890
local terms energy: -311.151435
where:
bonds (distance) C4'-P energy: -63.116
bonds (distance) P-C4' energy: -66.920
flat angles C4'-P-C4' energy: -63.174
flat angles P-C4'-P energy: -40.021
tors. eta vs tors. theta energy: -77.920
Dist. restrs. and SS energy: 15.511 (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: 9
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -897.985004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.985004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.880981 (E_RNA)
where:
Base-Base interactions energy: -638.510
where: short stacking energy: -252.104
Base-Backbone interact. energy: 0.484
local terms energy: -279.854841
where:
bonds (distance) C4'-P energy: -58.276
bonds (distance) P-C4' energy: -69.116
flat angles C4'-P-C4' energy: -60.841
flat angles P-C4'-P energy: -36.919
tors. eta vs tors. theta energy: -54.703
Dist. restrs. and SS energy: 19.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -964.471163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.471163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.053374 (E_RNA)
where:
Base-Base interactions energy: -687.324
where: short stacking energy: -264.636
Base-Backbone interact. energy: 0.880
local terms energy: -290.609748
where:
bonds (distance) C4'-P energy: -51.884
bonds (distance) P-C4' energy: -64.216
flat angles C4'-P-C4' energy: -67.629
flat angles P-C4'-P energy: -40.451
tors. eta vs tors. theta energy: -66.430
Dist. restrs. and SS energy: 12.582 (S_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: 12
Temperature: 1.200000
Total energy: -943.015549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.015549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.097305 (E_RNA)
where:
Base-Base interactions energy: -649.941
where: short stacking energy: -271.891
Base-Backbone interact. energy: -0.558
local terms energy: -305.597484
where:
bonds (distance) C4'-P energy: -58.152
bonds (distance) P-C4' energy: -55.870
flat angles C4'-P-C4' energy: -71.565
flat angles P-C4'-P energy: -39.623
tors. eta vs tors. theta energy: -80.387
Dist. restrs. and SS energy: 13.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -787.301147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.301147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.111763 (E_RNA)
where:
Base-Base interactions energy: -579.578
where: short stacking energy: -216.376
Base-Backbone interact. energy: -0.602
local terms energy: -231.932202
where:
bonds (distance) C4'-P energy: -57.177
bonds (distance) P-C4' energy: -51.156
flat angles C4'-P-C4' energy: -40.489
flat angles P-C4'-P energy: -33.847
tors. eta vs tors. theta energy: -49.263
Dist. restrs. and SS energy: 24.811 (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: 2
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -838.859077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.859077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.906463 (E_RNA)
where:
Base-Base interactions energy: -561.690
where: short stacking energy: -231.890
Base-Backbone interact. energy: -0.773
local terms energy: -291.442904
where:
bonds (distance) C4'-P energy: -65.082
bonds (distance) P-C4' energy: -61.043
flat angles C4'-P-C4' energy: -54.679
flat angles P-C4'-P energy: -43.839
tors. eta vs tors. theta energy: -66.800
Dist. restrs. and SS energy: 15.047 (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: 4
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -818.621712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.621712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.698323 (E_RNA)
where:
Base-Base interactions energy: -575.937
where: short stacking energy: -233.563
Base-Backbone interact. energy: -0.915
local terms energy: -261.846730
where:
bonds (distance) C4'-P energy: -59.292
bonds (distance) P-C4' energy: -43.766
flat angles C4'-P-C4' energy: -45.623
flat angles P-C4'-P energy: -47.456
tors. eta vs tors. theta energy: -65.710
Dist. restrs. and SS energy: 20.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -1179.261586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.261586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.383573 (E_RNA)
where:
Base-Base interactions energy: -837.366
where: short stacking energy: -341.069
Base-Backbone interact. energy: -0.935
local terms energy: -345.082575
where:
bonds (distance) C4'-P energy: -64.852
bonds (distance) P-C4' energy: -65.838
flat angles C4'-P-C4' energy: -75.097
flat angles P-C4'-P energy: -43.259
tors. eta vs tors. theta energy: -96.037
Dist. restrs. and SS energy: 4.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -1185.649246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.649246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.415226 (E_RNA)
where:
Base-Base interactions energy: -839.133
where: short stacking energy: -342.237
Base-Backbone interact. energy: -1.615
local terms energy: -352.666867
where:
bonds (distance) C4'-P energy: -65.285
bonds (distance) P-C4' energy: -70.828
flat angles C4'-P-C4' energy: -73.229
flat angles P-C4'-P energy: -46.848
tors. eta vs tors. theta energy: -96.477
Dist. restrs. and SS energy: 7.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -1053.474092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.474092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.168955 (E_RNA)
where:
Base-Base interactions energy: -750.358
where: short stacking energy: -298.993
Base-Backbone interact. energy: -2.455
local terms energy: -308.355925
where:
bonds (distance) C4'-P energy: -64.462
bonds (distance) P-C4' energy: -68.341
flat angles C4'-P-C4' energy: -60.617
flat angles P-C4'-P energy: -36.727
tors. eta vs tors. theta energy: -78.209
Dist. restrs. and SS energy: 7.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -961.132817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.132817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.449144 (E_RNA)
where:
Base-Base interactions energy: -667.274
where: short stacking energy: -259.517
Base-Backbone interact. energy: -1.052
local terms energy: -301.131294
where:
bonds (distance) C4'-P energy: -52.369
bonds (distance) P-C4' energy: -65.241
flat angles C4'-P-C4' energy: -63.223
flat angles P-C4'-P energy: -45.472
tors. eta vs tors. theta energy: -74.826
Dist. restrs. and SS energy: 8.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -943.542048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.542048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.095296 (E_RNA)
where:
Base-Base interactions energy: -675.114
where: short stacking energy: -242.327
Base-Backbone interact. energy: -1.380
local terms energy: -282.602021
where:
bonds (distance) C4'-P energy: -54.527
bonds (distance) P-C4' energy: -63.705
flat angles C4'-P-C4' energy: -67.359
flat angles P-C4'-P energy: -35.759
tors. eta vs tors. theta energy: -61.252
Dist. restrs. and SS energy: 15.553 (S_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: 13
Temperature: 1.150000
Total energy: -1007.932289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.932289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.686338 (E_RNA)
where:
Base-Base interactions energy: -689.197
where: short stacking energy: -281.201
Base-Backbone interact. energy: -0.568
local terms energy: -329.921098
where:
bonds (distance) C4'-P energy: -67.340
bonds (distance) P-C4' energy: -71.762
flat angles C4'-P-C4' energy: -69.925
flat angles P-C4'-P energy: -40.495
tors. eta vs tors. theta energy: -80.398
Dist. restrs. and SS energy: 11.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -1004.475003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.475003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.081246 (E_RNA)
where:
Base-Base interactions energy: -715.505
where: short stacking energy: -283.713
Base-Backbone interact. energy: -0.926
local terms energy: -292.649914
where:
bonds (distance) C4'-P energy: -47.761
bonds (distance) P-C4' energy: -58.418
flat angles C4'-P-C4' energy: -66.513
flat angles P-C4'-P energy: -41.580
tors. eta vs tors. theta energy: -78.379
Dist. restrs. and SS energy: 4.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -820.320619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.320619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.564005 (E_RNA)
where:
Base-Base interactions energy: -584.925
where: short stacking energy: -233.510
Base-Backbone interact. energy: 4.929
local terms energy: -255.569362
where:
bonds (distance) C4'-P energy: -55.058
bonds (distance) P-C4' energy: -58.576
flat angles C4'-P-C4' energy: -46.557
flat angles P-C4'-P energy: -44.682
tors. eta vs tors. theta energy: -50.696
Dist. restrs. and SS energy: 15.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -777.476134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.476134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.511699 (E_RNA)
where:
Base-Base interactions energy: -576.208
where: short stacking energy: -231.152
Base-Backbone interact. energy: -0.525
local terms energy: -220.779238
where:
bonds (distance) C4'-P energy: -51.010
bonds (distance) P-C4' energy: -49.677
flat angles C4'-P-C4' energy: -48.595
flat angles P-C4'-P energy: -21.445
tors. eta vs tors. theta energy: -50.052
Dist. restrs. and SS energy: 20.036 (S_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: 13
Temperature: 1.350000
Total energy: -851.124808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.124808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.376311 (E_RNA)
where:
Base-Base interactions energy: -600.475
where: short stacking energy: -234.183
Base-Backbone interact. energy: -1.756
local terms energy: -255.145377
where:
bonds (distance) C4'-P energy: -52.808
bonds (distance) P-C4' energy: -43.039
flat angles C4'-P-C4' energy: -61.672
flat angles P-C4'-P energy: -39.876
tors. eta vs tors. theta energy: -57.752
Dist. restrs. and SS energy: 6.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -1206.209741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.209741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.048418 (E_RNA)
where:
Base-Base interactions energy: -853.233
where: short stacking energy: -328.015
Base-Backbone interact. energy: -1.191
local terms energy: -354.623859
where:
bonds (distance) C4'-P energy: -69.882
bonds (distance) P-C4' energy: -66.400
flat angles C4'-P-C4' energy: -77.767
flat angles P-C4'-P energy: -46.266
tors. eta vs tors. theta energy: -94.308
Dist. restrs. and SS energy: 2.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -1166.837177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.837177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.366973 (E_RNA)
where:
Base-Base interactions energy: -833.134
where: short stacking energy: -335.174
Base-Backbone interact. energy: 0.668
local terms energy: -337.900876
where:
bonds (distance) C4'-P energy: -66.784
bonds (distance) P-C4' energy: -57.051
flat angles C4'-P-C4' energy: -70.377
flat angles P-C4'-P energy: -53.567
tors. eta vs tors. theta energy: -90.122
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: 3, replica: 7
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -1090.931394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.931394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.207818 (E_RNA)
where:
Base-Base interactions energy: -778.237
where: short stacking energy: -302.430
Base-Backbone interact. energy: -0.602
local terms energy: -321.368677
where:
bonds (distance) C4'-P energy: -63.992
bonds (distance) P-C4' energy: -71.220
flat angles C4'-P-C4' energy: -65.825
flat angles P-C4'-P energy: -36.012
tors. eta vs tors. theta energy: -84.320
Dist. restrs. and SS energy: 9.276 (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: 14
Temperature: 1.050000
Total energy: -973.603137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.603137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.579674 (E_RNA)
where:
Base-Base interactions energy: -683.698
where: short stacking energy: -261.087
Base-Backbone interact. energy: -1.443
local terms energy: -298.438980
where:
bonds (distance) C4'-P energy: -66.592
bonds (distance) P-C4' energy: -51.624
flat angles C4'-P-C4' energy: -63.901
flat angles P-C4'-P energy: -47.652
tors. eta vs tors. theta energy: -68.670
Dist. restrs. and SS energy: 9.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -1045.913689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.913689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.556444 (E_RNA)
where:
Base-Base interactions energy: -755.197
where: short stacking energy: -292.314
Base-Backbone interact. energy: -0.588
local terms energy: -296.357630
where:
bonds (distance) C4'-P energy: -55.735
bonds (distance) P-C4' energy: -44.891
flat angles C4'-P-C4' energy: -64.910
flat angles P-C4'-P energy: -45.661
tors. eta vs tors. theta energy: -85.161
Dist. restrs. and SS energy: 5.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -946.995275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.995275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.668696 (E_RNA)
where:
Base-Base interactions energy: -695.251
where: short stacking energy: -257.574
Base-Backbone interact. energy: 5.143
local terms energy: -274.561335
where:
bonds (distance) C4'-P energy: -57.888
bonds (distance) P-C4' energy: -52.638
flat angles C4'-P-C4' energy: -55.307
flat angles P-C4'-P energy: -39.039
tors. eta vs tors. theta energy: -69.689
Dist. restrs. and SS energy: 17.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -1012.884804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.884804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.707715 (E_RNA)
where:
Base-Base interactions energy: -731.129
where: short stacking energy: -267.029
Base-Backbone interact. energy: 0.201
local terms energy: -288.778867
where:
bonds (distance) C4'-P energy: -63.217
bonds (distance) P-C4' energy: -53.821
flat angles C4'-P-C4' energy: -61.779
flat angles P-C4'-P energy: -41.106
tors. eta vs tors. theta energy: -68.855
Dist. restrs. and SS energy: 6.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -841.262596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.262596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.964587 (E_RNA)
where:
Base-Base interactions energy: -592.395
where: short stacking energy: -230.267
Base-Backbone interact. energy: -2.156
local terms energy: -258.482015
where:
bonds (distance) C4'-P energy: -58.216
bonds (distance) P-C4' energy: -57.704
flat angles C4'-P-C4' energy: -58.258
flat angles P-C4'-P energy: -28.063
tors. eta vs tors. theta energy: -56.241
Dist. restrs. and SS energy: 11.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -860.163582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.163582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.336770 (E_RNA)
where:
Base-Base interactions energy: -624.066
where: short stacking energy: -238.603
Base-Backbone interact. energy: -0.714
local terms energy: -250.557469
where:
bonds (distance) C4'-P energy: -51.672
bonds (distance) P-C4' energy: -49.986
flat angles C4'-P-C4' energy: -57.643
flat angles P-C4'-P energy: -30.257
tors. eta vs tors. theta energy: -61.000
Dist. restrs. and SS energy: 15.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -772.519485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.519485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.212770 (E_RNA)
where:
Base-Base interactions energy: -540.553
where: short stacking energy: -226.127
Base-Backbone interact. energy: 0.120
local terms energy: -251.780113
where:
bonds (distance) C4'-P energy: -50.624
bonds (distance) P-C4' energy: -62.508
flat angles C4'-P-C4' energy: -38.809
flat angles P-C4'-P energy: -38.139
tors. eta vs tors. theta energy: -61.699
Dist. restrs. and SS energy: 19.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -1173.572055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.572055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.296380 (E_RNA)
where:
Base-Base interactions energy: -844.795
where: short stacking energy: -331.516
Base-Backbone interact. energy: -1.041
local terms energy: -332.460274
where:
bonds (distance) C4'-P energy: -58.300
bonds (distance) P-C4' energy: -67.063
flat angles C4'-P-C4' energy: -72.090
flat angles P-C4'-P energy: -38.945
tors. eta vs tors. theta energy: -96.062
Dist. restrs. and SS energy: 4.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -1191.714857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.714857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.302984 (E_RNA)
where:
Base-Base interactions energy: -843.967
where: short stacking energy: -317.706
Base-Backbone interact. energy: -0.654
local terms energy: -349.682398
where:
bonds (distance) C4'-P energy: -69.057
bonds (distance) P-C4' energy: -74.121
flat angles C4'-P-C4' energy: -68.216
flat angles P-C4'-P energy: -43.756
tors. eta vs tors. theta energy: -94.533
Dist. restrs. and SS energy: 2.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -1106.427066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.427066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.087391 (E_RNA)
where:
Base-Base interactions energy: -793.563
where: short stacking energy: -293.726
Base-Backbone interact. energy: -0.714
local terms energy: -322.810446
where:
bonds (distance) C4'-P energy: -60.820
bonds (distance) P-C4' energy: -67.417
flat angles C4'-P-C4' energy: -76.309
flat angles P-C4'-P energy: -40.649
tors. eta vs tors. theta energy: -77.616
Dist. restrs. and SS energy: 10.660 (S_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: 15
Temperature: 1.050000
Total energy: -1094.814736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.814736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.974012 (E_RNA)
where:
Base-Base interactions energy: -785.128
where: short stacking energy: -314.429
Base-Backbone interact. energy: -0.419
local terms energy: -313.427404
where:
bonds (distance) C4'-P energy: -64.477
bonds (distance) P-C4' energy: -53.269
flat angles C4'-P-C4' energy: -65.159
flat angles P-C4'-P energy: -45.176
tors. eta vs tors. theta energy: -85.347
Dist. restrs. and SS energy: 4.159 (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: 1
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -931.697032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.697032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.567209 (E_RNA)
where:
Base-Base interactions energy: -656.081
where: short stacking energy: -271.662
Base-Backbone interact. energy: 0.053
local terms energy: -285.538682
where:
bonds (distance) C4'-P energy: -55.861
bonds (distance) P-C4' energy: -61.867
flat angles C4'-P-C4' energy: -56.991
flat angles P-C4'-P energy: -39.277
tors. eta vs tors. theta energy: -71.543
Dist. restrs. and SS energy: 9.870 (S_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: 15
Temperature: 1.150000
Total energy: -1050.419478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.419478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.694486 (E_RNA)
where:
Base-Base interactions energy: -751.605
where: short stacking energy: -305.376
Base-Backbone interact. energy: -1.609
local terms energy: -301.480238
where:
bonds (distance) C4'-P energy: -50.653
bonds (distance) P-C4' energy: -61.237
flat angles C4'-P-C4' energy: -71.635
flat angles P-C4'-P energy: -32.574
tors. eta vs tors. theta energy: -85.380
Dist. restrs. and SS energy: 4.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -911.161282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.161282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.552256 (E_RNA)
where:
Base-Base interactions energy: -660.495
where: short stacking energy: -244.936
Base-Backbone interact. energy: -2.081
local terms energy: -261.976246
where:
bonds (distance) C4'-P energy: -53.176
bonds (distance) P-C4' energy: -65.842
flat angles C4'-P-C4' energy: -51.010
flat angles P-C4'-P energy: -32.059
tors. eta vs tors. theta energy: -59.889
Dist. restrs. and SS energy: 13.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -898.596642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.596642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.412286 (E_RNA)
where:
Base-Base interactions energy: -642.283
where: short stacking energy: -262.612
Base-Backbone interact. energy: -0.053
local terms energy: -276.076794
where:
bonds (distance) C4'-P energy: -51.927
bonds (distance) P-C4' energy: -61.920
flat angles C4'-P-C4' energy: -63.155
flat angles P-C4'-P energy: -36.645
tors. eta vs tors. theta energy: -62.430
Dist. restrs. and SS energy: 19.816 (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: 2
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -840.275656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.275656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.623182 (E_RNA)
where:
Base-Base interactions energy: -596.718
where: short stacking energy: -234.881
Base-Backbone interact. energy: 1.529
local terms energy: -254.434642
where:
bonds (distance) C4'-P energy: -58.262
bonds (distance) P-C4' energy: -52.722
flat angles C4'-P-C4' energy: -60.446
flat angles P-C4'-P energy: -26.129
tors. eta vs tors. theta energy: -56.876
Dist. restrs. and SS energy: 9.348 (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: 5
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -723.349884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.349884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.660483 (E_RNA)
where:
Base-Base interactions energy: -510.725
where: short stacking energy: -203.541
Base-Backbone interact. energy: 0.891
local terms energy: -234.249062
where:
bonds (distance) C4'-P energy: -47.465
bonds (distance) P-C4' energy: -51.364
flat angles C4'-P-C4' energy: -47.204
flat angles P-C4'-P energy: -41.439
tors. eta vs tors. theta energy: -46.777
Dist. restrs. and SS energy: 19.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -1191.999587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.999587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.188218 (E_RNA)
where:
Base-Base interactions energy: -823.501
where: short stacking energy: -328.879
Base-Backbone interact. energy: -1.583
local terms energy: -373.104377
where:
bonds (distance) C4'-P energy: -70.068
bonds (distance) P-C4' energy: -77.121
flat angles C4'-P-C4' energy: -73.970
flat angles P-C4'-P energy: -53.428
tors. eta vs tors. theta energy: -98.517
Dist. restrs. and SS energy: 6.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -1210.230639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.230639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.179082 (E_RNA)
where:
Base-Base interactions energy: -858.793
where: short stacking energy: -343.630
Base-Backbone interact. energy: -0.300
local terms energy: -354.086529
where:
bonds (distance) C4'-P energy: -67.903
bonds (distance) P-C4' energy: -62.218
flat angles C4'-P-C4' energy: -69.529
flat angles P-C4'-P energy: -57.068
tors. eta vs tors. theta energy: -97.368
Dist. restrs. and SS energy: 2.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -1106.580670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.580670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.592524 (E_RNA)
where:
Base-Base interactions energy: -799.967
where: short stacking energy: -307.722
Base-Backbone interact. energy: -0.762
local terms energy: -317.863721
where:
bonds (distance) C4'-P energy: -55.067
bonds (distance) P-C4' energy: -57.898
flat angles C4'-P-C4' energy: -71.564
flat angles P-C4'-P energy: -45.562
tors. eta vs tors. theta energy: -87.772
Dist. restrs. and SS energy: 12.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -1088.061207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.061207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.775091 (E_RNA)
where:
Base-Base interactions energy: -780.425
where: short stacking energy: -298.738
Base-Backbone interact. energy: -0.423
local terms energy: -314.927172
where:
bonds (distance) C4'-P energy: -62.700
bonds (distance) P-C4' energy: -53.599
flat angles C4'-P-C4' energy: -69.189
flat angles P-C4'-P energy: -46.814
tors. eta vs tors. theta energy: -82.625
Dist. restrs. and SS energy: 7.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -1070.602442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.602442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.199920 (E_RNA)
where:
Base-Base interactions energy: -771.181
where: short stacking energy: -310.410
Base-Backbone interact. energy: 0.743
local terms energy: -309.761687
where:
bonds (distance) C4'-P energy: -63.703
bonds (distance) P-C4' energy: -54.578
flat angles C4'-P-C4' energy: -65.580
flat angles P-C4'-P energy: -45.142
tors. eta vs tors. theta energy: -80.759
Dist. restrs. and SS energy: 9.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -904.844216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.844216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.095001 (E_RNA)
where:
Base-Base interactions energy: -634.886
where: short stacking energy: -240.905
Base-Backbone interact. energy: 2.356
local terms energy: -282.564907
where:
bonds (distance) C4'-P energy: -60.248
bonds (distance) P-C4' energy: -54.081
flat angles C4'-P-C4' energy: -57.240
flat angles P-C4'-P energy: -49.823
tors. eta vs tors. theta energy: -61.174
Dist. restrs. and SS energy: 10.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -922.299897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.299897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.632034 (E_RNA)
where:
Base-Base interactions energy: -650.817
where: short stacking energy: -273.694
Base-Backbone interact. energy: -1.585
local terms energy: -286.229863
where:
bonds (distance) C4'-P energy: -51.331
bonds (distance) P-C4' energy: -61.575
flat angles C4'-P-C4' energy: -61.359
flat angles P-C4'-P energy: -38.919
tors. eta vs tors. theta energy: -73.046
Dist. restrs. and SS energy: 16.332 (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: 16
Temperature: 1.250000
Total energy: -884.090139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.090139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.983985 (E_RNA)
where:
Base-Base interactions energy: -621.109
where: short stacking energy: -266.984
Base-Backbone interact. energy: -0.039
local terms energy: -280.836134
where:
bonds (distance) C4'-P energy: -61.249
bonds (distance) P-C4' energy: -50.898
flat angles C4'-P-C4' energy: -61.068
flat angles P-C4'-P energy: -40.853
tors. eta vs tors. theta energy: -66.769
Dist. restrs. and SS energy: 17.894 (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: 2
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -878.739415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.739415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.251825 (E_RNA)
where:
Base-Base interactions energy: -630.756
where: short stacking energy: -239.123
Base-Backbone interact. energy: -0.623
local terms energy: -264.872776
where:
bonds (distance) C4'-P energy: -55.183
bonds (distance) P-C4' energy: -48.754
flat angles C4'-P-C4' energy: -52.274
flat angles P-C4'-P energy: -40.453
tors. eta vs tors. theta energy: -68.209
Dist. restrs. and SS energy: 17.512 (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: 5
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -801.180554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.180554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.274165 (E_RNA)
where:
Base-Base interactions energy: -578.127
where: short stacking energy: -223.280
Base-Backbone interact. energy: 2.106
local terms energy: -250.253244
where:
bonds (distance) C4'-P energy: -51.301
bonds (distance) P-C4' energy: -39.880
flat angles C4'-P-C4' energy: -50.873
flat angles P-C4'-P energy: -42.567
tors. eta vs tors. theta energy: -65.631
Dist. restrs. and SS energy: 25.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -1192.645073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.645073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.137967 (E_RNA)
where:
Base-Base interactions energy: -835.633
where: short stacking energy: -334.051
Base-Backbone interact. energy: -0.191
local terms energy: -359.313394
where:
bonds (distance) C4'-P energy: -62.659
bonds (distance) P-C4' energy: -68.435
flat angles C4'-P-C4' energy: -77.907
flat angles P-C4'-P energy: -50.637
tors. eta vs tors. theta energy: -99.675
Dist. restrs. and SS energy: 2.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -1189.146231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.146231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.285441 (E_RNA)
where:
Base-Base interactions energy: -830.318
where: short stacking energy: -331.215
Base-Backbone interact. energy: -1.684
local terms energy: -362.282876
where:
bonds (distance) C4'-P energy: -64.795
bonds (distance) P-C4' energy: -75.130
flat angles C4'-P-C4' energy: -75.652
flat angles P-C4'-P energy: -48.240
tors. eta vs tors. theta energy: -98.465
Dist. restrs. and SS energy: 5.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -1101.731111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.731111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.011002 (E_RNA)
where:
Base-Base interactions energy: -792.025
where: short stacking energy: -295.767
Base-Backbone interact. energy: -0.816
local terms energy: -315.170877
where:
bonds (distance) C4'-P energy: -58.233
bonds (distance) P-C4' energy: -50.799
flat angles C4'-P-C4' energy: -69.451
flat angles P-C4'-P energy: -50.336
tors. eta vs tors. theta energy: -86.352
Dist. restrs. and SS energy: 6.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -1130.451463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.451463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.822211 (E_RNA)
where:
Base-Base interactions energy: -811.541
where: short stacking energy: -332.530
Base-Backbone interact. energy: -0.859
local terms energy: -335.422228
where:
bonds (distance) C4'-P energy: -60.705
bonds (distance) P-C4' energy: -62.037
flat angles C4'-P-C4' energy: -65.610
flat angles P-C4'-P energy: -45.616
tors. eta vs tors. theta energy: -101.454
Dist. restrs. and SS energy: 17.371 (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: 6
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -1038.378988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.378988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.483601 (E_RNA)
where:
Base-Base interactions energy: -725.227
where: short stacking energy: -277.528
Base-Backbone interact. energy: -1.476
local terms energy: -318.780789
where:
bonds (distance) C4'-P energy: -65.934
bonds (distance) P-C4' energy: -57.592
flat angles C4'-P-C4' energy: -68.689
flat angles P-C4'-P energy: -50.344
tors. eta vs tors. theta energy: -76.221
Dist. restrs. and SS energy: 7.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -986.700410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.700410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.272784 (E_RNA)
where:
Base-Base interactions energy: -715.885
where: short stacking energy: -292.184
Base-Backbone interact. energy: -0.600
local terms energy: -276.787420
where:
bonds (distance) C4'-P energy: -48.026
bonds (distance) P-C4' energy: -58.350
flat angles C4'-P-C4' energy: -66.337
flat angles P-C4'-P energy: -33.256
tors. eta vs tors. theta energy: -70.819
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: 7, replica: 1
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -895.281221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.281221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.215819 (E_RNA)
where:
Base-Base interactions energy: -637.584
where: short stacking energy: -252.564
Base-Backbone interact. energy: 0.805
local terms energy: -269.437178
where:
bonds (distance) C4'-P energy: -59.702
bonds (distance) P-C4' energy: -49.084
flat angles C4'-P-C4' energy: -53.088
flat angles P-C4'-P energy: -40.299
tors. eta vs tors. theta energy: -67.265
Dist. restrs. and SS energy: 10.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -888.904379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.904379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.863248 (E_RNA)
where:
Base-Base interactions energy: -626.752
where: short stacking energy: -227.718
Base-Backbone interact. energy: -1.348
local terms energy: -274.763204
where:
bonds (distance) C4'-P energy: -56.366
bonds (distance) P-C4' energy: -55.156
flat angles C4'-P-C4' energy: -56.440
flat angles P-C4'-P energy: -39.467
tors. eta vs tors. theta energy: -67.335
Dist. restrs. and SS energy: 13.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -856.764463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.764463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.443179 (E_RNA)
where:
Base-Base interactions energy: -602.247
where: short stacking energy: -213.298
Base-Backbone interact. energy: 0.432
local terms energy: -265.628766
where:
bonds (distance) C4'-P energy: -48.734
bonds (distance) P-C4' energy: -61.707
flat angles C4'-P-C4' energy: -64.074
flat angles P-C4'-P energy: -31.057
tors. eta vs tors. theta energy: -60.057
Dist. restrs. and SS energy: 10.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -842.471137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.471137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.644325 (E_RNA)
where:
Base-Base interactions energy: -618.504
where: short stacking energy: -236.649
Base-Backbone interact. energy: -2.967
local terms energy: -236.173529
where:
bonds (distance) C4'-P energy: -45.358
bonds (distance) P-C4' energy: -53.032
flat angles C4'-P-C4' energy: -50.074
flat angles P-C4'-P energy: -30.230
tors. eta vs tors. theta energy: -57.479
Dist. restrs. and SS energy: 15.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -1214.101643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.101643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.119326 (E_RNA)
where:
Base-Base interactions energy: -877.604
where: short stacking energy: -349.065
Base-Backbone interact. energy: -1.350
local terms energy: -341.165582
where:
bonds (distance) C4'-P energy: -60.581
bonds (distance) P-C4' energy: -65.295
flat angles C4'-P-C4' energy: -64.011
flat angles P-C4'-P energy: -49.483
tors. eta vs tors. theta energy: -101.796
Dist. restrs. and SS energy: 6.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -1201.280638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.280638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.499344 (E_RNA)
where:
Base-Base interactions energy: -844.976
where: short stacking energy: -327.475
Base-Backbone interact. energy: -1.256
local terms energy: -360.267466
where:
bonds (distance) C4'-P energy: -69.995
bonds (distance) P-C4' energy: -71.773
flat angles C4'-P-C4' energy: -77.538
flat angles P-C4'-P energy: -42.557
tors. eta vs tors. theta energy: -98.403
Dist. restrs. and SS energy: 5.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -1173.305764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.305764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.116357 (E_RNA)
where:
Base-Base interactions energy: -836.687
where: short stacking energy: -341.481
Base-Backbone interact. energy: -0.710
local terms energy: -347.719305
where:
bonds (distance) C4'-P energy: -64.365
bonds (distance) P-C4' energy: -73.318
flat angles C4'-P-C4' energy: -70.107
flat angles P-C4'-P energy: -43.092
tors. eta vs tors. theta energy: -96.838
Dist. restrs. and SS energy: 11.811 (S_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: 18
Temperature: 1.050000
Total energy: -1085.009151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.009151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.971438 (E_RNA)
where:
Base-Base interactions energy: -772.740
where: short stacking energy: -285.202
Base-Backbone interact. energy: -0.562
local terms energy: -316.669194
where:
bonds (distance) C4'-P energy: -50.106
bonds (distance) P-C4' energy: -74.660
flat angles C4'-P-C4' energy: -59.028
flat angles P-C4'-P energy: -49.241
tors. eta vs tors. theta energy: -83.634
Dist. restrs. and SS energy: 4.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -1023.798708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.798708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.569279 (E_RNA)
where:
Base-Base interactions energy: -725.743
where: short stacking energy: -270.725
Base-Backbone interact. energy: -1.280
local terms energy: -307.545636
where:
bonds (distance) C4'-P energy: -60.992
bonds (distance) P-C4' energy: -52.510
flat angles C4'-P-C4' energy: -71.761
flat angles P-C4'-P energy: -45.585
tors. eta vs tors. theta energy: -76.697
Dist. restrs. and SS energy: 10.771 (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: 4
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -1030.400863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.400863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.191043 (E_RNA)
where:
Base-Base interactions energy: -747.643
where: short stacking energy: -310.567
Base-Backbone interact. energy: -1.277
local terms energy: -293.271284
where:
bonds (distance) C4'-P energy: -41.958
bonds (distance) P-C4' energy: -58.224
flat angles C4'-P-C4' energy: -67.086
flat angles P-C4'-P energy: -48.612
tors. eta vs tors. theta energy: -77.391
Dist. restrs. and SS energy: 11.790 (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: 18
Temperature: 1.200000
Total energy: -923.820903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.820903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.939736 (E_RNA)
where:
Base-Base interactions energy: -638.225
where: short stacking energy: -251.566
Base-Backbone interact. energy: -0.553
local terms energy: -293.161387
where:
bonds (distance) C4'-P energy: -53.467
bonds (distance) P-C4' energy: -72.548
flat angles C4'-P-C4' energy: -58.922
flat angles P-C4'-P energy: -35.661
tors. eta vs tors. theta energy: -72.564
Dist. restrs. and SS energy: 8.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -877.881207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.881207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.188951 (E_RNA)
where:
Base-Base interactions energy: -606.726
where: short stacking energy: -230.046
Base-Backbone interact. energy: -2.294
local terms energy: -278.168982
where:
bonds (distance) C4'-P energy: -48.131
bonds (distance) P-C4' energy: -63.948
flat angles C4'-P-C4' energy: -57.899
flat angles P-C4'-P energy: -40.958
tors. eta vs tors. theta energy: -67.232
Dist. restrs. and SS energy: 9.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -862.017240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.017240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.611399 (E_RNA)
where:
Base-Base interactions energy: -603.702
where: short stacking energy: -225.555
Base-Backbone interact. energy: 0.286
local terms energy: -268.195402
where:
bonds (distance) C4'-P energy: -48.276
bonds (distance) P-C4' energy: -67.910
flat angles C4'-P-C4' energy: -62.351
flat angles P-C4'-P energy: -35.945
tors. eta vs tors. theta energy: -53.713
Dist. restrs. and SS energy: 9.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -888.302706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.302706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.855233 (E_RNA)
where:
Base-Base interactions energy: -628.353
where: short stacking energy: -269.828
Base-Backbone interact. energy: -0.257
local terms energy: -277.244981
where:
bonds (distance) C4'-P energy: -52.128
bonds (distance) P-C4' energy: -52.700
flat angles C4'-P-C4' energy: -57.888
flat angles P-C4'-P energy: -37.533
tors. eta vs tors. theta energy: -76.996
Dist. restrs. and SS energy: 17.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -1223.189882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.189882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.738437 (E_RNA)
where:
Base-Base interactions energy: -845.493
where: short stacking energy: -333.196
Base-Backbone interact. energy: 0.450
local terms energy: -379.695868
where:
bonds (distance) C4'-P energy: -74.649
bonds (distance) P-C4' energy: -76.006
flat angles C4'-P-C4' energy: -77.790
flat angles P-C4'-P energy: -51.274
tors. eta vs tors. theta energy: -99.976
Dist. restrs. and SS energy: 1.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -1172.604943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.604943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.538462 (E_RNA)
where:
Base-Base interactions energy: -837.980
where: short stacking energy: -337.202
Base-Backbone interact. energy: 2.239
local terms energy: -341.797427
where:
bonds (distance) C4'-P energy: -66.213
bonds (distance) P-C4' energy: -52.968
flat angles C4'-P-C4' energy: -74.688
flat angles P-C4'-P energy: -52.433
tors. eta vs tors. theta energy: -95.495
Dist. restrs. and SS energy: 4.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -1183.529170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.529170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.091359 (E_RNA)
where:
Base-Base interactions energy: -841.368
where: short stacking energy: -348.434
Base-Backbone interact. energy: -0.361
local terms energy: -350.363010
where:
bonds (distance) C4'-P energy: -65.571
bonds (distance) P-C4' energy: -63.795
flat angles C4'-P-C4' energy: -77.080
flat angles P-C4'-P energy: -46.686
tors. eta vs tors. theta energy: -97.230
Dist. restrs. and SS energy: 8.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -1088.745520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.745520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.129674 (E_RNA)
where:
Base-Base interactions energy: -781.815
where: short stacking energy: -311.290
Base-Backbone interact. energy: -1.066
local terms energy: -313.248327
where:
bonds (distance) C4'-P energy: -59.206
bonds (distance) P-C4' energy: -65.094
flat angles C4'-P-C4' energy: -64.942
flat angles P-C4'-P energy: -38.756
tors. eta vs tors. theta energy: -85.251
Dist. restrs. and SS energy: 7.384 (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: 6
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -1024.327845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.327845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.717290 (E_RNA)
where:
Base-Base interactions energy: -722.672
where: short stacking energy: -282.581
Base-Backbone interact. energy: 0.593
local terms energy: -310.638161
where:
bonds (distance) C4'-P energy: -63.508
bonds (distance) P-C4' energy: -64.304
flat angles C4'-P-C4' energy: -65.177
flat angles P-C4'-P energy: -41.749
tors. eta vs tors. theta energy: -75.899
Dist. restrs. and SS energy: 8.389 (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: 4
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -1016.285801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.285801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.104622 (E_RNA)
where:
Base-Base interactions energy: -715.200
where: short stacking energy: -280.742
Base-Backbone interact. energy: 0.874
local terms energy: -307.778477
where:
bonds (distance) C4'-P energy: -41.332
bonds (distance) P-C4' energy: -64.716
flat angles C4'-P-C4' energy: -70.032
flat angles P-C4'-P energy: -50.118
tors. eta vs tors. theta energy: -81.580
Dist. restrs. and SS energy: 5.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -921.446005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.446005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.991335 (E_RNA)
where:
Base-Base interactions energy: -661.078
where: short stacking energy: -258.438
Base-Backbone interact. energy: -1.688
local terms energy: -271.225284
where:
bonds (distance) C4'-P energy: -51.152
bonds (distance) P-C4' energy: -51.525
flat angles C4'-P-C4' energy: -62.404
flat angles P-C4'-P energy: -40.945
tors. eta vs tors. theta energy: -65.200
Dist. restrs. and SS energy: 12.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -865.356193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.356193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.265224 (E_RNA)
where:
Base-Base interactions energy: -617.737
where: short stacking energy: -233.113
Base-Backbone interact. energy: -0.613
local terms energy: -257.915138
where:
bonds (distance) C4'-P energy: -59.112
bonds (distance) P-C4' energy: -60.529
flat angles C4'-P-C4' energy: -57.231
flat angles P-C4'-P energy: -27.626
tors. eta vs tors. theta energy: -53.417
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: 9, replica: 1
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -859.252676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.252676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.179691 (E_RNA)
where:
Base-Base interactions energy: -611.641
where: short stacking energy: -224.752
Base-Backbone interact. energy: -1.497
local terms energy: -261.041733
where:
bonds (distance) C4'-P energy: -68.344
bonds (distance) P-C4' energy: -39.576
flat angles C4'-P-C4' energy: -59.441
flat angles P-C4'-P energy: -34.996
tors. eta vs tors. theta energy: -58.685
Dist. restrs. and SS energy: 14.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -894.276922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.276922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.968849 (E_RNA)
where:
Base-Base interactions energy: -645.579
where: short stacking energy: -257.635
Base-Backbone interact. energy: 5.356
local terms energy: -268.746034
where:
bonds (distance) C4'-P energy: -38.604
bonds (distance) P-C4' energy: -47.154
flat angles C4'-P-C4' energy: -61.144
flat angles P-C4'-P energy: -49.774
tors. eta vs tors. theta energy: -72.070
Dist. restrs. and SS energy: 14.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -1234.066379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.066379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.243780 (E_RNA)
where:
Base-Base interactions energy: -878.694
where: short stacking energy: -363.001
Base-Backbone interact. energy: -0.072
local terms energy: -357.477451
where:
bonds (distance) C4'-P energy: -57.142
bonds (distance) P-C4' energy: -69.750
flat angles C4'-P-C4' energy: -75.900
flat angles P-C4'-P energy: -50.864
tors. eta vs tors. theta energy: -103.821
Dist. restrs. and SS energy: 2.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -1173.575747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.575747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.339921 (E_RNA)
where:
Base-Base interactions energy: -846.913
where: short stacking energy: -339.804
Base-Backbone interact. energy: -0.885
local terms energy: -333.541889
where:
bonds (distance) C4'-P energy: -67.419
bonds (distance) P-C4' energy: -57.573
flat angles C4'-P-C4' energy: -72.225
flat angles P-C4'-P energy: -40.844
tors. eta vs tors. theta energy: -95.481
Dist. restrs. and SS energy: 7.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -1179.271290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.271290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.444092 (E_RNA)
where:
Base-Base interactions energy: -848.022
where: short stacking energy: -333.299
Base-Backbone interact. energy: 0.629
local terms energy: -337.051321
where:
bonds (distance) C4'-P energy: -62.750
bonds (distance) P-C4' energy: -56.867
flat angles C4'-P-C4' energy: -72.712
flat angles P-C4'-P energy: -43.262
tors. eta vs tors. theta energy: -101.460
Dist. restrs. and SS energy: 5.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -1083.722168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.722168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.914752 (E_RNA)
where:
Base-Base interactions energy: -761.515
where: short stacking energy: -290.839
Base-Backbone interact. energy: -0.434
local terms energy: -333.831746
where:
bonds (distance) C4'-P energy: -67.807
bonds (distance) P-C4' energy: -57.999
flat angles C4'-P-C4' energy: -72.559
flat angles P-C4'-P energy: -52.116
tors. eta vs tors. theta energy: -83.350
Dist. restrs. and SS energy: 11.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -1028.612921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.612921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.435424 (E_RNA)
where:
Base-Base interactions energy: -717.698
where: short stacking energy: -297.367
Base-Backbone interact. energy: -1.361
local terms energy: -318.375751
where:
bonds (distance) C4'-P energy: -67.607
bonds (distance) P-C4' energy: -65.466
flat angles C4'-P-C4' energy: -71.705
flat angles P-C4'-P energy: -28.583
tors. eta vs tors. theta energy: -85.015
Dist. restrs. and SS energy: 8.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -1005.090806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.090806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.235061 (E_RNA)
where:
Base-Base interactions energy: -712.568
where: short stacking energy: -272.635
Base-Backbone interact. energy: -1.558
local terms energy: -298.108987
where:
bonds (distance) C4'-P energy: -57.031
bonds (distance) P-C4' energy: -59.630
flat angles C4'-P-C4' energy: -61.753
flat angles P-C4'-P energy: -42.699
tors. eta vs tors. theta energy: -76.996
Dist. restrs. and SS energy: 7.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -969.412836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.412836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.747700 (E_RNA)
where:
Base-Base interactions energy: -721.557
where: short stacking energy: -280.253
Base-Backbone interact. energy: -0.647
local terms energy: -256.543342
where:
bonds (distance) C4'-P energy: -51.952
bonds (distance) P-C4' energy: -45.469
flat angles C4'-P-C4' energy: -49.235
flat angles P-C4'-P energy: -36.598
tors. eta vs tors. theta energy: -73.290
Dist. restrs. and SS energy: 9.335 (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: 2
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -896.563964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.563964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.498153 (E_RNA)
where:
Base-Base interactions energy: -635.857
where: short stacking energy: -250.840
Base-Backbone interact. energy: -1.185
local terms energy: -276.456854
where:
bonds (distance) C4'-P energy: -60.508
bonds (distance) P-C4' energy: -57.319
flat angles C4'-P-C4' energy: -54.089
flat angles P-C4'-P energy: -32.621
tors. eta vs tors. theta energy: -71.920
Dist. restrs. and SS energy: 16.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -945.924826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.924826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.304392 (E_RNA)
where:
Base-Base interactions energy: -670.865
where: short stacking energy: -250.380
Base-Backbone interact. energy: 8.454
local terms energy: -297.893553
where:
bonds (distance) C4'-P energy: -65.145
bonds (distance) P-C4' energy: -57.687
flat angles C4'-P-C4' energy: -68.531
flat angles P-C4'-P energy: -38.990
tors. eta vs tors. theta energy: -67.541
Dist. restrs. and SS energy: 14.380 (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: 1
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -865.690866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.690866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.335405 (E_RNA)
where:
Base-Base interactions energy: -641.068
where: short stacking energy: -238.817
Base-Backbone interact. energy: -1.924
local terms energy: -236.343764
where:
bonds (distance) C4'-P energy: -55.445
bonds (distance) P-C4' energy: -45.146
flat angles C4'-P-C4' energy: -41.119
flat angles P-C4'-P energy: -35.246
tors. eta vs tors. theta energy: -59.388
Dist. restrs. and SS energy: 13.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -1228.015218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.015218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.930652 (E_RNA)
where:
Base-Base interactions energy: -872.361
where: short stacking energy: -350.126
Base-Backbone interact. energy: -0.121
local terms energy: -357.448500
where:
bonds (distance) C4'-P energy: -68.738
bonds (distance) P-C4' energy: -59.571
flat angles C4'-P-C4' energy: -73.617
flat angles P-C4'-P energy: -53.552
tors. eta vs tors. theta energy: -101.970
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: 2, replica: 10
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -1209.027370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.027370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.534015 (E_RNA)
where:
Base-Base interactions energy: -846.759
where: short stacking energy: -353.664
Base-Backbone interact. energy: -1.186
local terms energy: -370.588520
where:
bonds (distance) C4'-P energy: -60.261
bonds (distance) P-C4' energy: -79.238
flat angles C4'-P-C4' energy: -72.986
flat angles P-C4'-P energy: -49.682
tors. eta vs tors. theta energy: -108.421
Dist. restrs. and SS energy: 9.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -1157.427306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.427306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.519135 (E_RNA)
where:
Base-Base interactions energy: -807.996
where: short stacking energy: -318.370
Base-Backbone interact. energy: -1.372
local terms energy: -353.150525
where:
bonds (distance) C4'-P energy: -71.803
bonds (distance) P-C4' energy: -61.699
flat angles C4'-P-C4' energy: -73.630
flat angles P-C4'-P energy: -51.708
tors. eta vs tors. theta energy: -94.310
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: 4, replica: 7
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -1092.102185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.102185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.774125 (E_RNA)
where:
Base-Base interactions energy: -787.848
where: short stacking energy: -307.611
Base-Backbone interact. energy: 3.756
local terms energy: -315.682229
where:
bonds (distance) C4'-P energy: -60.425
bonds (distance) P-C4' energy: -65.216
flat angles C4'-P-C4' energy: -71.284
flat angles P-C4'-P energy: -40.851
tors. eta vs tors. theta energy: -77.908
Dist. restrs. and SS energy: 7.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -1055.198803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.198803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.322618 (E_RNA)
where:
Base-Base interactions energy: -771.711
where: short stacking energy: -313.407
Base-Backbone interact. energy: -1.267
local terms energy: -288.344695
where:
bonds (distance) C4'-P energy: -47.471
bonds (distance) P-C4' energy: -62.528
flat angles C4'-P-C4' energy: -64.347
flat angles P-C4'-P energy: -37.716
tors. eta vs tors. theta energy: -76.282
Dist. restrs. and SS energy: 6.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -996.413574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.413574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.068027 (E_RNA)
where:
Base-Base interactions energy: -721.755
where: short stacking energy: -283.781
Base-Backbone interact. energy: -1.318
local terms energy: -284.994857
where:
bonds (distance) C4'-P energy: -58.429
bonds (distance) P-C4' energy: -51.509
flat angles C4'-P-C4' energy: -60.703
flat angles P-C4'-P energy: -37.452
tors. eta vs tors. theta energy: -76.901
Dist. restrs. and SS energy: 11.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -972.737196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.737196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.900375 (E_RNA)
where:
Base-Base interactions energy: -695.402
where: short stacking energy: -273.044
Base-Backbone interact. energy: -0.765
local terms energy: -287.733656
where:
bonds (distance) C4'-P energy: -56.206
bonds (distance) P-C4' energy: -65.411
flat angles C4'-P-C4' energy: -58.980
flat angles P-C4'-P energy: -35.139
tors. eta vs tors. theta energy: -71.997
Dist. restrs. and SS energy: 11.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -952.459899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.459899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.196081 (E_RNA)
where:
Base-Base interactions energy: -686.627
where: short stacking energy: -251.238
Base-Backbone interact. energy: -0.154
local terms energy: -268.415396
where:
bonds (distance) C4'-P energy: -62.531
bonds (distance) P-C4' energy: -62.990
flat angles C4'-P-C4' energy: -48.402
flat angles P-C4'-P energy: -37.401
tors. eta vs tors. theta energy: -57.092
Dist. restrs. and SS energy: 2.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -866.856931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.856931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.650356 (E_RNA)
where:
Base-Base interactions energy: -628.998
where: short stacking energy: -230.581
Base-Backbone interact. energy: 0.587
local terms energy: -252.239363
where:
bonds (distance) C4'-P energy: -42.809
bonds (distance) P-C4' energy: -52.122
flat angles C4'-P-C4' energy: -55.327
flat angles P-C4'-P energy: -37.235
tors. eta vs tors. theta energy: -64.747
Dist. restrs. and SS energy: 13.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -835.330149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.330149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.032359 (E_RNA)
where:
Base-Base interactions energy: -602.659
where: short stacking energy: -237.095
Base-Backbone interact. energy: 2.095
local terms energy: -249.468176
where:
bonds (distance) C4'-P energy: -44.259
bonds (distance) P-C4' energy: -58.733
flat angles C4'-P-C4' energy: -48.952
flat angles P-C4'-P energy: -39.417
tors. eta vs tors. theta energy: -58.108
Dist. restrs. and SS energy: 14.702 (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: 10
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -1232.329430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.329430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.021968 (E_RNA)
where:
Base-Base interactions energy: -872.781
where: short stacking energy: -359.746
Base-Backbone interact. energy: -0.776
local terms energy: -365.465425
where:
bonds (distance) C4'-P energy: -66.544
bonds (distance) P-C4' energy: -72.858
flat angles C4'-P-C4' energy: -81.235
flat angles P-C4'-P energy: -40.136
tors. eta vs tors. theta energy: -104.692
Dist. restrs. and SS energy: 6.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -1187.479012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.479012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.326829 (E_RNA)
where:
Base-Base interactions energy: -848.287
where: short stacking energy: -323.421
Base-Backbone interact. energy: -1.254
local terms energy: -340.785778
where:
bonds (distance) C4'-P energy: -62.707
bonds (distance) P-C4' energy: -70.073
flat angles C4'-P-C4' energy: -66.560
flat angles P-C4'-P energy: -48.720
tors. eta vs tors. theta energy: -92.726
Dist. restrs. and SS energy: 2.848 (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: 3
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -1171.236776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.236776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.412012 (E_RNA)
where:
Base-Base interactions energy: -822.217
where: short stacking energy: -341.707
Base-Backbone interact. energy: -0.649
local terms energy: -352.546006
where:
bonds (distance) C4'-P energy: -65.332
bonds (distance) P-C4' energy: -67.122
flat angles C4'-P-C4' energy: -77.470
flat angles P-C4'-P energy: -40.476
tors. eta vs tors. theta energy: -102.145
Dist. restrs. and SS energy: 4.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -1072.412022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.412022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.601210 (E_RNA)
where:
Base-Base interactions energy: -772.922
where: short stacking energy: -287.871
Base-Backbone interact. energy: 0.911
local terms energy: -308.562316
where:
bonds (distance) C4'-P energy: -59.634
bonds (distance) P-C4' energy: -66.869
flat angles C4'-P-C4' energy: -56.817
flat angles P-C4'-P energy: -43.389
tors. eta vs tors. theta energy: -81.854
Dist. restrs. and SS energy: 6.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.972 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -1066.635119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.635119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.999391 (E_RNA)
where:
Base-Base interactions energy: -756.437
where: short stacking energy: -302.186
Base-Backbone interact. energy: 0.222
local terms energy: -314.784175
where:
bonds (distance) C4'-P energy: -69.742
bonds (distance) P-C4' energy: -68.686
flat angles C4'-P-C4' energy: -59.661
flat angles P-C4'-P energy: -36.697
tors. eta vs tors. theta energy: -79.998
Dist. restrs. and SS energy: 4.364 (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: 22
Temperature: 1.150000
Total energy: -1018.033338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.033338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.097730 (E_RNA)
where:
Base-Base interactions energy: -715.063
where: short stacking energy: -272.708
Base-Backbone interact. energy: 4.125
local terms energy: -315.160188
where:
bonds (distance) C4'-P energy: -44.697
bonds (distance) P-C4' energy: -70.362
flat angles C4'-P-C4' energy: -61.747
flat angles P-C4'-P energy: -50.585
tors. eta vs tors. theta energy: -87.770
Dist. restrs. and SS energy: 8.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -1013.794117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.794117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.882329 (E_RNA)
where:
Base-Base interactions energy: -722.839
where: short stacking energy: -274.523
Base-Backbone interact. energy: 1.755
local terms energy: -296.798365
where:
bonds (distance) C4'-P energy: -56.060
bonds (distance) P-C4' energy: -59.335
flat angles C4'-P-C4' energy: -71.529
flat angles P-C4'-P energy: -44.355
tors. eta vs tors. theta energy: -65.520
Dist. restrs. and SS energy: 4.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -936.038373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.038373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.178915 (E_RNA)
where:
Base-Base interactions energy: -684.401
where: short stacking energy: -263.619
Base-Backbone interact. energy: -1.213
local terms energy: -260.565662
where:
bonds (distance) C4'-P energy: -55.014
bonds (distance) P-C4' energy: -51.595
flat angles C4'-P-C4' energy: -58.114
flat angles P-C4'-P energy: -23.414
tors. eta vs tors. theta energy: -72.429
Dist. restrs. and SS energy: 10.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -879.790306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.790306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.693786 (E_RNA)
where:
Base-Base interactions energy: -627.274
where: short stacking energy: -257.378
Base-Backbone interact. energy: 0.570
local terms energy: -262.990467
where:
bonds (distance) C4'-P energy: -53.733
bonds (distance) P-C4' energy: -52.350
flat angles C4'-P-C4' energy: -50.771
flat angles P-C4'-P energy: -40.876
tors. eta vs tors. theta energy: -65.261
Dist. restrs. and SS energy: 9.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -867.257080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.257080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.732763 (E_RNA)
where:
Base-Base interactions energy: -628.881
where: short stacking energy: -234.884
Base-Backbone interact. energy: -0.241
local terms energy: -247.610634
where:
bonds (distance) C4'-P energy: -49.557
bonds (distance) P-C4' energy: -64.508
flat angles C4'-P-C4' energy: -39.451
flat angles P-C4'-P energy: -31.622
tors. eta vs tors. theta energy: -62.472
Dist. restrs. and SS energy: 9.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -1222.837063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.837063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.695471 (E_RNA)
where:
Base-Base interactions energy: -849.114
where: short stacking energy: -368.893
Base-Backbone interact. energy: -0.571
local terms energy: -379.009972
where:
bonds (distance) C4'-P energy: -77.986
bonds (distance) P-C4' energy: -72.331
flat angles C4'-P-C4' energy: -74.588
flat angles P-C4'-P energy: -48.279
tors. eta vs tors. theta energy: -105.825
Dist. restrs. and SS energy: 5.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -1188.417235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.417235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.373234 (E_RNA)
where:
Base-Base interactions energy: -843.922
where: short stacking energy: -332.111
Base-Backbone interact. energy: -0.988
local terms energy: -346.462672
where:
bonds (distance) C4'-P energy: -66.683
bonds (distance) P-C4' energy: -63.961
flat angles C4'-P-C4' energy: -70.375
flat angles P-C4'-P energy: -45.495
tors. eta vs tors. theta energy: -99.949
Dist. restrs. and SS energy: 2.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -1171.203529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.203529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.483350 (E_RNA)
where:
Base-Base interactions energy: -825.926
where: short stacking energy: -320.855
Base-Backbone interact. energy: -1.075
local terms energy: -346.482121
where:
bonds (distance) C4'-P energy: -67.254
bonds (distance) P-C4' energy: -62.014
flat angles C4'-P-C4' energy: -70.855
flat angles P-C4'-P energy: -52.574
tors. eta vs tors. theta energy: -93.785
Dist. restrs. and SS energy: 2.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -1120.805979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.805979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.727816 (E_RNA)
where:
Base-Base interactions energy: -785.070
where: short stacking energy: -318.844
Base-Backbone interact. energy: 0.491
local terms energy: -343.148884
where:
bonds (distance) C4'-P energy: -60.826
bonds (distance) P-C4' energy: -73.302
flat angles C4'-P-C4' energy: -70.233
flat angles P-C4'-P energy: -45.451
tors. eta vs tors. theta energy: -93.337
Dist. restrs. and SS energy: 6.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -1065.414795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.414795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.604860 (E_RNA)
where:
Base-Base interactions energy: -775.813
where: short stacking energy: -323.671
Base-Backbone interact. energy: 0.247
local terms energy: -299.038423
where:
bonds (distance) C4'-P energy: -57.433
bonds (distance) P-C4' energy: -63.469
flat angles C4'-P-C4' energy: -63.253
flat angles P-C4'-P energy: -38.873
tors. eta vs tors. theta energy: -76.010
Dist. restrs. and SS energy: 9.190 (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: 5
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -1041.838326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.838326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.982888 (E_RNA)
where:
Base-Base interactions energy: -734.241
where: short stacking energy: -302.260
Base-Backbone interact. energy: -0.468
local terms energy: -315.370540
where:
bonds (distance) C4'-P energy: -64.319
bonds (distance) P-C4' energy: -47.799
flat angles C4'-P-C4' energy: -69.993
flat angles P-C4'-P energy: -47.602
tors. eta vs tors. theta energy: -85.656
Dist. restrs. and SS energy: 4.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.097 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -1003.263425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.263425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.874389 (E_RNA)
where:
Base-Base interactions energy: -704.970
where: short stacking energy: -296.136
Base-Backbone interact. energy: -1.036
local terms energy: -307.868036
where:
bonds (distance) C4'-P energy: -59.716
bonds (distance) P-C4' energy: -52.174
flat angles C4'-P-C4' energy: -69.474
flat angles P-C4'-P energy: -35.792
tors. eta vs tors. theta energy: -90.712
Dist. restrs. and SS energy: 10.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -953.331315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.331315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.676455 (E_RNA)
where:
Base-Base interactions energy: -673.975
where: short stacking energy: -267.555
Base-Backbone interact. energy: -0.815
local terms energy: -296.886903
where:
bonds (distance) C4'-P energy: -53.013
bonds (distance) P-C4' energy: -52.549
flat angles C4'-P-C4' energy: -64.469
flat angles P-C4'-P energy: -48.364
tors. eta vs tors. theta energy: -78.492
Dist. restrs. and SS energy: 18.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -877.882924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.882924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.955377 (E_RNA)
where:
Base-Base interactions energy: -618.523
where: short stacking energy: -242.963
Base-Backbone interact. energy: -0.352
local terms energy: -275.079819
where:
bonds (distance) C4'-P energy: -64.806
bonds (distance) P-C4' energy: -74.451
flat angles C4'-P-C4' energy: -51.587
flat angles P-C4'-P energy: -24.157
tors. eta vs tors. theta energy: -60.079
Dist. restrs. and SS energy: 16.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -864.033779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.033779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.306364 (E_RNA)
where:
Base-Base interactions energy: -625.699
where: short stacking energy: -240.778
Base-Backbone interact. energy: 1.370
local terms energy: -253.977114
where:
bonds (distance) C4'-P energy: -48.879
bonds (distance) P-C4' energy: -54.381
flat angles C4'-P-C4' energy: -52.331
flat angles P-C4'-P energy: -37.692
tors. eta vs tors. theta energy: -60.694
Dist. restrs. and SS energy: 14.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -1230.531475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.531475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.076972 (E_RNA)
where:
Base-Base interactions energy: -862.230
where: short stacking energy: -357.565
Base-Backbone interact. energy: -0.855
local terms energy: -377.992011
where:
bonds (distance) C4'-P energy: -76.946
bonds (distance) P-C4' energy: -73.167
flat angles C4'-P-C4' energy: -75.113
flat angles P-C4'-P energy: -47.212
tors. eta vs tors. theta energy: -105.555
Dist. restrs. and SS energy: 10.545 (S_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: 24
Temperature: 0.950000
Total energy: -1189.061073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.061073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.367010 (E_RNA)
where:
Base-Base interactions energy: -833.722
where: short stacking energy: -341.348
Base-Backbone interact. energy: -0.918
local terms energy: -357.726613
where:
bonds (distance) C4'-P energy: -66.610
bonds (distance) P-C4' energy: -62.587
flat angles C4'-P-C4' energy: -76.706
flat angles P-C4'-P energy: -48.561
tors. eta vs tors. theta energy: -103.263
Dist. restrs. and SS energy: 3.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -1165.689583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.689583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.974907 (E_RNA)
where:
Base-Base interactions energy: -826.840
where: short stacking energy: -311.400
Base-Backbone interact. energy: -0.552
local terms energy: -340.582361
where:
bonds (distance) C4'-P energy: -57.776
bonds (distance) P-C4' energy: -71.391
flat angles C4'-P-C4' energy: -69.075
flat angles P-C4'-P energy: -49.789
tors. eta vs tors. theta energy: -92.551
Dist. restrs. and SS energy: 2.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -1137.326121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.326121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.307961 (E_RNA)
where:
Base-Base interactions energy: -823.448
where: short stacking energy: -342.179
Base-Backbone interact. energy: -1.207
local terms energy: -318.653450
where:
bonds (distance) C4'-P energy: -70.995
bonds (distance) P-C4' energy: -48.468
flat angles C4'-P-C4' energy: -57.636
flat angles P-C4'-P energy: -39.408
tors. eta vs tors. theta energy: -102.146
Dist. restrs. and SS energy: 5.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -1031.048950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.048950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.899361 (E_RNA)
where:
Base-Base interactions energy: -725.580
where: short stacking energy: -291.416
Base-Backbone interact. energy: 0.037
local terms energy: -323.356617
where:
bonds (distance) C4'-P energy: -53.999
bonds (distance) P-C4' energy: -62.019
flat angles C4'-P-C4' energy: -76.523
flat angles P-C4'-P energy: -46.688
tors. eta vs tors. theta energy: -84.128
Dist. restrs. and SS energy: 17.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -1030.171305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.171305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.477514 (E_RNA)
where:
Base-Base interactions energy: -725.923
where: short stacking energy: -278.257
Base-Backbone interact. energy: -0.844
local terms energy: -306.710246
where:
bonds (distance) C4'-P energy: -62.500
bonds (distance) P-C4' energy: -66.896
flat angles C4'-P-C4' energy: -59.388
flat angles P-C4'-P energy: -44.109
tors. eta vs tors. theta energy: -73.817
Dist. restrs. and SS energy: 3.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -996.395845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.395845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.138781 (E_RNA)
where:
Base-Base interactions energy: -720.596
where: short stacking energy: -290.621
Base-Backbone interact. energy: 0.668
local terms energy: -282.210375
where:
bonds (distance) C4'-P energy: -49.322
bonds (distance) P-C4' energy: -45.528
flat angles C4'-P-C4' energy: -71.594
flat angles P-C4'-P energy: -35.320
tors. eta vs tors. theta energy: -80.445
Dist. restrs. and SS energy: 5.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -982.280370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.280370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.511470 (E_RNA)
where:
Base-Base interactions energy: -702.289
where: short stacking energy: -276.983
Base-Backbone interact. energy: 0.276
local terms energy: -289.498045
where:
bonds (distance) C4'-P energy: -56.055
bonds (distance) P-C4' energy: -63.964
flat angles C4'-P-C4' energy: -57.918
flat angles P-C4'-P energy: -36.842
tors. eta vs tors. theta energy: -74.720
Dist. restrs. and SS energy: 9.231 (S_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: 24
Temperature: 1.300000
Total energy: -893.481521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.481521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.671399 (E_RNA)
where:
Base-Base interactions energy: -630.747
where: short stacking energy: -259.874
Base-Backbone interact. energy: -0.121
local terms energy: -281.803279
where:
bonds (distance) C4'-P energy: -52.819
bonds (distance) P-C4' energy: -61.980
flat angles C4'-P-C4' energy: -58.391
flat angles P-C4'-P energy: -35.487
tors. eta vs tors. theta energy: -73.126
Dist. restrs. and SS energy: 19.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -806.080891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.080891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.664411 (E_RNA)
where:
Base-Base interactions energy: -601.289
where: short stacking energy: -210.026
Base-Backbone interact. energy: -0.707
local terms energy: -222.668688
where:
bonds (distance) C4'-P energy: -38.259
bonds (distance) P-C4' energy: -58.613
flat angles C4'-P-C4' energy: -57.384
flat angles P-C4'-P energy: -20.784
tors. eta vs tors. theta energy: -47.628
Dist. restrs. and SS energy: 18.584 (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: 10
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -1241.030119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.030119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.992495 (E_RNA)
where:
Base-Base interactions energy: -886.199
where: short stacking energy: -352.804
Base-Backbone interact. energy: -1.382
local terms energy: -359.411604
where:
bonds (distance) C4'-P energy: -54.451
bonds (distance) P-C4' energy: -74.448
flat angles C4'-P-C4' energy: -75.626
flat angles P-C4'-P energy: -56.441
tors. eta vs tors. theta energy: -98.444
Dist. restrs. and SS energy: 5.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -1175.522467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.522467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.615122 (E_RNA)
where:
Base-Base interactions energy: -826.114
where: short stacking energy: -321.231
Base-Backbone interact. energy: -0.409
local terms energy: -352.092388
where:
bonds (distance) C4'-P energy: -67.921
bonds (distance) P-C4' energy: -67.327
flat angles C4'-P-C4' energy: -75.868
flat angles P-C4'-P energy: -47.129
tors. eta vs tors. theta energy: -93.847
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: 3, replica: 8
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -1159.128210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.128210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.241345 (E_RNA)
where:
Base-Base interactions energy: -814.327
where: short stacking energy: -319.921
Base-Backbone interact. energy: -1.002
local terms energy: -345.912372
where:
bonds (distance) C4'-P energy: -65.340
bonds (distance) P-C4' energy: -72.560
flat angles C4'-P-C4' energy: -64.966
flat angles P-C4'-P energy: -50.027
tors. eta vs tors. theta energy: -93.019
Dist. restrs. and SS energy: 2.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -1122.911203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.911203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.237336 (E_RNA)
where:
Base-Base interactions energy: -815.170
where: short stacking energy: -319.343
Base-Backbone interact. energy: -0.717
local terms energy: -313.350843
where:
bonds (distance) C4'-P energy: -64.692
bonds (distance) P-C4' energy: -60.245
flat angles C4'-P-C4' energy: -61.541
flat angles P-C4'-P energy: -45.714
tors. eta vs tors. theta energy: -81.158
Dist. restrs. and SS energy: 6.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -1027.894070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.894070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.756686 (E_RNA)
where:
Base-Base interactions energy: -736.368
where: short stacking energy: -295.558
Base-Backbone interact. energy: -0.797
local terms energy: -301.086659
where:
bonds (distance) C4'-P energy: -51.092
bonds (distance) P-C4' energy: -63.665
flat angles C4'-P-C4' energy: -71.672
flat angles P-C4'-P energy: -37.686
tors. eta vs tors. theta energy: -76.972
Dist. restrs. and SS energy: 9.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -1076.002979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.002979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.997866 (E_RNA)
where:
Base-Base interactions energy: -771.907
where: short stacking energy: -309.534
Base-Backbone interact. energy: 0.988
local terms energy: -309.078329
where:
bonds (distance) C4'-P energy: -54.494
bonds (distance) P-C4' energy: -54.193
flat angles C4'-P-C4' energy: -65.664
flat angles P-C4'-P energy: -42.584
tors. eta vs tors. theta energy: -92.143
Dist. restrs. and SS energy: 3.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -1003.750543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.750543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.045353 (E_RNA)
where:
Base-Base interactions energy: -744.887
where: short stacking energy: -272.419
Base-Backbone interact. energy: -1.345
local terms energy: -259.880438
where:
bonds (distance) C4'-P energy: -40.394
bonds (distance) P-C4' energy: -55.533
flat angles C4'-P-C4' energy: -50.591
flat angles P-C4'-P energy: -32.568
tors. eta vs tors. theta energy: -80.795
Dist. restrs. and SS energy: 2.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -956.275523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.275523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.582609 (E_RNA)
where:
Base-Base interactions energy: -676.723
where: short stacking energy: -259.154
Base-Backbone interact. energy: -1.049
local terms energy: -292.810234
where:
bonds (distance) C4'-P energy: -65.589
bonds (distance) P-C4' energy: -55.417
flat angles C4'-P-C4' energy: -63.573
flat angles P-C4'-P energy: -37.548
tors. eta vs tors. theta energy: -70.684
Dist. restrs. and SS energy: 14.307 (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: 25
Temperature: 1.300000
Total energy: -916.610622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.610622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.208976 (E_RNA)
where:
Base-Base interactions energy: -663.043
where: short stacking energy: -270.652
Base-Backbone interact. energy: -0.536
local terms energy: -268.630355
where:
bonds (distance) C4'-P energy: -52.286
bonds (distance) P-C4' energy: -55.759
flat angles C4'-P-C4' energy: -49.981
flat angles P-C4'-P energy: -40.545
tors. eta vs tors. theta energy: -70.059
Dist. restrs. and SS energy: 15.598 (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: 2
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -812.759846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.759846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.255359 (E_RNA)
where:
Base-Base interactions energy: -576.081
where: short stacking energy: -221.182
Base-Backbone interact. energy: -0.217
local terms energy: -258.956925
where:
bonds (distance) C4'-P energy: -59.091
bonds (distance) P-C4' energy: -61.135
flat angles C4'-P-C4' energy: -48.671
flat angles P-C4'-P energy: -36.092
tors. eta vs tors. theta energy: -53.968
Dist. restrs. and SS energy: 22.496 (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: 10
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -1231.428624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.428624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.329559 (E_RNA)
where:
Base-Base interactions energy: -874.967
where: short stacking energy: -352.901
Base-Backbone interact. energy: -0.353
local terms energy: -361.010023
where:
bonds (distance) C4'-P energy: -64.056
bonds (distance) P-C4' energy: -67.757
flat angles C4'-P-C4' energy: -74.136
flat angles P-C4'-P energy: -56.000
tors. eta vs tors. theta energy: -99.062
Dist. restrs. and SS energy: 4.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -1171.180301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.180301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.763974 (E_RNA)
where:
Base-Base interactions energy: -831.499
where: short stacking energy: -322.711
Base-Backbone interact. energy: 0.166
local terms energy: -345.430716
where:
bonds (distance) C4'-P energy: -67.271
bonds (distance) P-C4' energy: -60.957
flat angles C4'-P-C4' energy: -71.057
flat angles P-C4'-P energy: -53.723
tors. eta vs tors. theta energy: -92.424
Dist. restrs. and SS energy: 5.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -1149.018426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.018426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.961882 (E_RNA)
where:
Base-Base interactions energy: -816.881
where: short stacking energy: -324.803
Base-Backbone interact. energy: -1.144
local terms energy: -333.936899
where:
bonds (distance) C4'-P energy: -51.790
bonds (distance) P-C4' energy: -64.239
flat angles C4'-P-C4' energy: -67.368
flat angles P-C4'-P energy: -54.523
tors. eta vs tors. theta energy: -96.016
Dist. restrs. and SS energy: 2.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -1154.431581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.431581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.960094 (E_RNA)
where:
Base-Base interactions energy: -829.974
where: short stacking energy: -310.770
Base-Backbone interact. energy: -0.801
local terms energy: -325.185809
where:
bonds (distance) C4'-P energy: -65.214
bonds (distance) P-C4' energy: -56.783
flat angles C4'-P-C4' energy: -58.188
flat angles P-C4'-P energy: -47.192
tors. eta vs tors. theta energy: -97.808
Dist. restrs. and SS energy: 1.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -1096.637295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.637295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.461132 (E_RNA)
where:
Base-Base interactions energy: -782.323
where: short stacking energy: -309.056
Base-Backbone interact. energy: -0.375
local terms energy: -320.763707
where:
bonds (distance) C4'-P energy: -41.390
bonds (distance) P-C4' energy: -63.363
flat angles C4'-P-C4' energy: -72.253
flat angles P-C4'-P energy: -47.049
tors. eta vs tors. theta energy: -96.709
Dist. restrs. and SS energy: 6.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -1024.236930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.236930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.799899 (E_RNA)
where:
Base-Base interactions energy: -732.678
where: short stacking energy: -283.874
Base-Backbone interact. energy: -1.064
local terms energy: -299.058242
where:
bonds (distance) C4'-P energy: -51.963
bonds (distance) P-C4' energy: -63.233
flat angles C4'-P-C4' energy: -65.772
flat angles P-C4'-P energy: -38.705
tors. eta vs tors. theta energy: -79.387
Dist. restrs. and SS energy: 8.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -1023.837894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.837894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.936920 (E_RNA)
where:
Base-Base interactions energy: -721.867
where: short stacking energy: -278.050
Base-Backbone interact. energy: -0.953
local terms energy: -305.191609
where:
bonds (distance) C4'-P energy: -47.634
bonds (distance) P-C4' energy: -73.427
flat angles C4'-P-C4' energy: -64.347
flat angles P-C4'-P energy: -43.732
tors. eta vs tors. theta energy: -76.051
Dist. restrs. and SS energy: 4.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -915.541041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.541041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.689593 (E_RNA)
where:
Base-Base interactions energy: -644.717
where: short stacking energy: -254.432
Base-Backbone interact. energy: -0.443
local terms energy: -277.529190
where:
bonds (distance) C4'-P energy: -52.056
bonds (distance) P-C4' energy: -59.040
flat angles C4'-P-C4' energy: -67.074
flat angles P-C4'-P energy: -35.663
tors. eta vs tors. theta energy: -63.696
Dist. restrs. and SS energy: 7.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -898.832512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.832512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.018968 (E_RNA)
where:
Base-Base interactions energy: -632.597
where: short stacking energy: -255.004
Base-Backbone interact. energy: -1.884
local terms energy: -278.538236
where:
bonds (distance) C4'-P energy: -58.164
bonds (distance) P-C4' energy: -50.477
flat angles C4'-P-C4' energy: -48.069
flat angles P-C4'-P energy: -53.356
tors. eta vs tors. theta energy: -68.471
Dist. restrs. and SS energy: 14.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -792.666426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.666426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.288142 (E_RNA)
where:
Base-Base interactions energy: -567.623
where: short stacking energy: -230.990
Base-Backbone interact. energy: -0.452
local terms energy: -246.213833
where:
bonds (distance) C4'-P energy: -54.169
bonds (distance) P-C4' energy: -58.224
flat angles C4'-P-C4' energy: -54.213
flat angles P-C4'-P energy: -30.494
tors. eta vs tors. theta energy: -49.113
Dist. restrs. and SS energy: 21.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -1241.352231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.352231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.403113 (E_RNA)
where:
Base-Base interactions energy: -868.309
where: short stacking energy: -368.662
Base-Backbone interact. energy: 0.556
local terms energy: -378.649882
where:
bonds (distance) C4'-P energy: -67.485
bonds (distance) P-C4' energy: -67.510
flat angles C4'-P-C4' energy: -82.140
flat angles P-C4'-P energy: -52.869
tors. eta vs tors. theta energy: -108.646
Dist. restrs. and SS energy: 5.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -1181.271975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.271975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.920668 (E_RNA)
where:
Base-Base interactions energy: -826.574
where: short stacking energy: -322.742
Base-Backbone interact. energy: -0.896
local terms energy: -357.451185
where:
bonds (distance) C4'-P energy: -67.362
bonds (distance) P-C4' energy: -67.387
flat angles C4'-P-C4' energy: -73.556
flat angles P-C4'-P energy: -53.780
tors. eta vs tors. theta energy: -95.366
Dist. restrs. and SS energy: 3.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -1169.722586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.722586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.789024 (E_RNA)
where:
Base-Base interactions energy: -828.407
where: short stacking energy: -335.374
Base-Backbone interact. energy: -1.416
local terms energy: -344.965962
where:
bonds (distance) C4'-P energy: -61.748
bonds (distance) P-C4' energy: -59.122
flat angles C4'-P-C4' energy: -70.978
flat angles P-C4'-P energy: -48.102
tors. eta vs tors. theta energy: -105.016
Dist. restrs. and SS energy: 5.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -1150.865895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.865895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.311823 (E_RNA)
where:
Base-Base interactions energy: -817.840
where: short stacking energy: -332.056
Base-Backbone interact. energy: -0.936
local terms energy: -337.535651
where:
bonds (distance) C4'-P energy: -65.143
bonds (distance) P-C4' energy: -56.206
flat angles C4'-P-C4' energy: -71.475
flat angles P-C4'-P energy: -48.253
tors. eta vs tors. theta energy: -96.459
Dist. restrs. and SS energy: 5.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -1138.979067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.979067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.827443 (E_RNA)
where:
Base-Base interactions energy: -834.263
where: short stacking energy: -317.696
Base-Backbone interact. energy: -2.050
local terms energy: -304.515041
where:
bonds (distance) C4'-P energy: -38.277
bonds (distance) P-C4' energy: -54.399
flat angles C4'-P-C4' energy: -60.697
flat angles P-C4'-P energy: -55.960
tors. eta vs tors. theta energy: -95.182
Dist. restrs. and SS energy: 1.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -1025.726985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.726985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.816645 (E_RNA)
where:
Base-Base interactions energy: -726.504
where: short stacking energy: -298.598
Base-Backbone interact. energy: -1.996
local terms energy: -304.316572
where:
bonds (distance) C4'-P energy: -55.392
bonds (distance) P-C4' energy: -56.361
flat angles C4'-P-C4' energy: -73.778
flat angles P-C4'-P energy: -33.493
tors. eta vs tors. theta energy: -85.293
Dist. restrs. and SS energy: 7.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -978.144163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.144163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.750965 (E_RNA)
where:
Base-Base interactions energy: -707.175
where: short stacking energy: -269.910
Base-Backbone interact. energy: 0.300
local terms energy: -281.961829
where:
bonds (distance) C4'-P energy: -40.707
bonds (distance) P-C4' energy: -58.981
flat angles C4'-P-C4' energy: -63.913
flat angles P-C4'-P energy: -37.390
tors. eta vs tors. theta energy: -80.970
Dist. restrs. and SS energy: 10.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -985.387185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.387185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.107855 (E_RNA)
where:
Base-Base interactions energy: -712.495
where: short stacking energy: -269.491
Base-Backbone interact. energy: -1.852
local terms energy: -275.761321
where:
bonds (distance) C4'-P energy: -56.912
bonds (distance) P-C4' energy: -38.137
flat angles C4'-P-C4' energy: -74.451
flat angles P-C4'-P energy: -36.818
tors. eta vs tors. theta energy: -69.443
Dist. restrs. and SS energy: 4.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -917.295443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.295443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.232402 (E_RNA)
where:
Base-Base interactions energy: -660.839
where: short stacking energy: -245.774
Base-Backbone interact. energy: 0.054
local terms energy: -270.447794
where:
bonds (distance) C4'-P energy: -60.482
bonds (distance) P-C4' energy: -45.955
flat angles C4'-P-C4' energy: -57.485
flat angles P-C4'-P energy: -41.776
tors. eta vs tors. theta energy: -64.750
Dist. restrs. and SS energy: 13.937 (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: 2
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -796.298153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.298153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.459066 (E_RNA)
where:
Base-Base interactions energy: -548.630
where: short stacking energy: -208.775
Base-Backbone interact. energy: 0.163
local terms energy: -260.991474
where:
bonds (distance) C4'-P energy: -54.779
bonds (distance) P-C4' energy: -52.577
flat angles C4'-P-C4' energy: -65.750
flat angles P-C4'-P energy: -27.305
tors. eta vs tors. theta energy: -60.580
Dist. restrs. and SS energy: 13.161 (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: 10
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -1235.358931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.358931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.962439 (E_RNA)
where:
Base-Base interactions energy: -878.074
where: short stacking energy: -357.850
Base-Backbone interact. energy: -0.077
local terms energy: -361.811476
where:
bonds (distance) C4'-P energy: -67.358
bonds (distance) P-C4' energy: -59.873
flat angles C4'-P-C4' energy: -79.321
flat angles P-C4'-P energy: -51.258
tors. eta vs tors. theta energy: -104.002
Dist. restrs. and SS energy: 4.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -1167.369158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.369158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.737444 (E_RNA)
where:
Base-Base interactions energy: -851.421
where: short stacking energy: -356.499
Base-Backbone interact. energy: -0.386
local terms energy: -319.929512
where:
bonds (distance) C4'-P energy: -64.013
bonds (distance) P-C4' energy: -57.458
flat angles C4'-P-C4' energy: -60.461
flat angles P-C4'-P energy: -40.719
tors. eta vs tors. theta energy: -97.279
Dist. restrs. and SS energy: 4.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -1189.829116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.829116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.438634 (E_RNA)
where:
Base-Base interactions energy: -842.969
where: short stacking energy: -350.419
Base-Backbone interact. energy: -1.372
local terms energy: -351.098135
where:
bonds (distance) C4'-P energy: -63.246
bonds (distance) P-C4' energy: -62.815
flat angles C4'-P-C4' energy: -78.356
flat angles P-C4'-P energy: -46.060
tors. eta vs tors. theta energy: -100.621
Dist. restrs. and SS energy: 5.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -1117.311237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.311237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.454577 (E_RNA)
where:
Base-Base interactions energy: -807.899
where: short stacking energy: -311.415
Base-Backbone interact. energy: -0.599
local terms energy: -318.956616
where:
bonds (distance) C4'-P energy: -58.611
bonds (distance) P-C4' energy: -59.820
flat angles C4'-P-C4' energy: -68.852
flat angles P-C4'-P energy: -36.975
tors. eta vs tors. theta energy: -94.699
Dist. restrs. and SS energy: 10.143 (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: 8
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -1135.901385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.901385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.517443 (E_RNA)
where:
Base-Base interactions energy: -818.366
where: short stacking energy: -329.417
Base-Backbone interact. energy: -1.582
local terms energy: -319.569378
where:
bonds (distance) C4'-P energy: -58.304
bonds (distance) P-C4' energy: -58.940
flat angles C4'-P-C4' energy: -59.510
flat angles P-C4'-P energy: -43.586
tors. eta vs tors. theta energy: -99.229
Dist. restrs. and SS energy: 3.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -1003.778296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.778296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.080006 (E_RNA)
where:
Base-Base interactions energy: -714.702
where: short stacking energy: -269.800
Base-Backbone interact. energy: -1.472
local terms energy: -291.906558
where:
bonds (distance) C4'-P energy: -54.769
bonds (distance) P-C4' energy: -61.974
flat angles C4'-P-C4' energy: -58.016
flat angles P-C4'-P energy: -41.519
tors. eta vs tors. theta energy: -75.628
Dist. restrs. and SS energy: 4.302 (S_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: 28
Temperature: 1.200000
Total energy: -1004.023680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.023680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.733245 (E_RNA)
where:
Base-Base interactions energy: -725.518
where: short stacking energy: -280.641
Base-Backbone interact. energy: 6.004
local terms energy: -292.218799
where:
bonds (distance) C4'-P energy: -64.317
bonds (distance) P-C4' energy: -60.111
flat angles C4'-P-C4' energy: -56.497
flat angles P-C4'-P energy: -33.272
tors. eta vs tors. theta energy: -78.021
Dist. restrs. and SS energy: 7.710 (S_DIST_RNA)
chem. 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: -952.943200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.943200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.592391 (E_RNA)
where:
Base-Base interactions energy: -669.341
where: short stacking energy: -254.984
Base-Backbone interact. energy: -1.997
local terms energy: -293.254027
where:
bonds (distance) C4'-P energy: -63.765
bonds (distance) P-C4' energy: -59.754
flat angles C4'-P-C4' energy: -63.161
flat angles P-C4'-P energy: -39.654
tors. eta vs tors. theta energy: -66.919
Dist. restrs. and SS energy: 11.649 (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: 2
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -834.918139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.918139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.182471 (E_RNA)
where:
Base-Base interactions energy: -603.182
where: short stacking energy: -226.401
Base-Backbone interact. energy: 2.449
local terms energy: -245.449798
where:
bonds (distance) C4'-P energy: -50.160
bonds (distance) P-C4' energy: -62.946
flat angles C4'-P-C4' energy: -58.374
flat angles P-C4'-P energy: -22.436
tors. eta vs tors. theta energy: -51.533
Dist. restrs. and SS energy: 11.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -890.874314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.874314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.441450 (E_RNA)
where:
Base-Base interactions energy: -633.653
where: short stacking energy: -245.473
Base-Backbone interact. energy: -0.332
local terms energy: -269.456424
where:
bonds (distance) C4'-P energy: -45.179
bonds (distance) P-C4' energy: -57.041
flat angles C4'-P-C4' energy: -53.673
flat angles P-C4'-P energy: -47.661
tors. eta vs tors. theta energy: -65.903
Dist. restrs. and SS energy: 12.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -1220.352920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.352920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.577377 (E_RNA)
where:
Base-Base interactions energy: -861.491
where: short stacking energy: -350.829
Base-Backbone interact. energy: -1.144
local terms energy: -363.941600
where:
bonds (distance) C4'-P energy: -69.528
bonds (distance) P-C4' energy: -64.158
flat angles C4'-P-C4' energy: -78.494
flat angles P-C4'-P energy: -52.726
tors. eta vs tors. theta energy: -99.036
Dist. restrs. and SS energy: 6.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -1221.132811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.132811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.705052 (E_RNA)
where:
Base-Base interactions energy: -857.132
where: short stacking energy: -354.954
Base-Backbone interact. energy: 0.320
local terms energy: -369.951012
where:
bonds (distance) C4'-P energy: -68.673
bonds (distance) P-C4' energy: -67.899
flat angles C4'-P-C4' energy: -76.178
flat angles P-C4'-P energy: -51.821
tors. eta vs tors. theta energy: -105.380
Dist. restrs. and SS energy: 5.572 (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: 4
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -1157.007704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.007704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.463635 (E_RNA)
where:
Base-Base interactions energy: -822.768
where: short stacking energy: -323.400
Base-Backbone interact. energy: 0.700
local terms energy: -338.394750
where:
bonds (distance) C4'-P energy: -58.235
bonds (distance) P-C4' energy: -63.441
flat angles C4'-P-C4' energy: -68.461
flat angles P-C4'-P energy: -52.379
tors. eta vs tors. theta energy: -95.879
Dist. restrs. and SS energy: 3.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -1145.806674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.806674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.485124 (E_RNA)
where:
Base-Base interactions energy: -820.338
where: short stacking energy: -336.259
Base-Backbone interact. energy: -0.717
local terms energy: -329.430075
where:
bonds (distance) C4'-P energy: -54.767
bonds (distance) P-C4' energy: -63.704
flat angles C4'-P-C4' energy: -63.297
flat angles P-C4'-P energy: -52.123
tors. eta vs tors. theta energy: -95.540
Dist. restrs. and SS energy: 4.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -1086.689454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.689454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.049973 (E_RNA)
where:
Base-Base interactions energy: -763.987
where: short stacking energy: -305.155
Base-Backbone interact. energy: -0.296
local terms energy: -330.766930
where:
bonds (distance) C4'-P energy: -69.259
bonds (distance) P-C4' energy: -59.142
flat angles C4'-P-C4' energy: -65.215
flat angles P-C4'-P energy: -47.245
tors. eta vs tors. theta energy: -89.907
Dist. restrs. and SS energy: 8.361 (S_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: 29
Temperature: 1.150000
Total energy: -1033.317037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.317037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.988128 (E_RNA)
where:
Base-Base interactions energy: -738.495
where: short stacking energy: -293.083
Base-Backbone interact. energy: -1.368
local terms energy: -297.124856
where:
bonds (distance) C4'-P energy: -56.735
bonds (distance) P-C4' energy: -44.543
flat angles C4'-P-C4' energy: -63.428
flat angles P-C4'-P energy: -52.017
tors. eta vs tors. theta energy: -80.402
Dist. restrs. and SS energy: 3.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -989.083494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.083494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.085912 (E_RNA)
where:
Base-Base interactions energy: -720.474
where: short stacking energy: -262.429
Base-Backbone interact. energy: 0.365
local terms energy: -274.977098
where:
bonds (distance) C4'-P energy: -62.045
bonds (distance) P-C4' energy: -62.594
flat angles C4'-P-C4' energy: -51.197
flat angles P-C4'-P energy: -34.051
tors. eta vs tors. theta energy: -65.090
Dist. restrs. and SS energy: 6.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -981.076464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.076464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.959296 (E_RNA)
where:
Base-Base interactions energy: -703.137
where: short stacking energy: -266.511
Base-Backbone interact. energy: 1.430
local terms energy: -285.252539
where:
bonds (distance) C4'-P energy: -51.189
bonds (distance) P-C4' energy: -58.354
flat angles C4'-P-C4' energy: -58.062
flat angles P-C4'-P energy: -35.397
tors. eta vs tors. theta energy: -82.250
Dist. restrs. and SS energy: 5.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -850.249236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.249236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.966133 (E_RNA)
where:
Base-Base interactions energy: -586.453
where: short stacking energy: -228.267
Base-Backbone interact. energy: -3.733
local terms energy: -280.780415
where:
bonds (distance) C4'-P energy: -55.897
bonds (distance) P-C4' energy: -69.049
flat angles C4'-P-C4' energy: -48.461
flat angles P-C4'-P energy: -38.707
tors. eta vs tors. theta energy: -68.667
Dist. restrs. and SS energy: 20.717 (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: 1
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -905.336736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.336736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.815065 (E_RNA)
where:
Base-Base interactions energy: -647.087
where: short stacking energy: -249.844
Base-Backbone interact. energy: 0.532
local terms energy: -276.259907
where:
bonds (distance) C4'-P energy: -56.056
bonds (distance) P-C4' energy: -47.570
flat angles C4'-P-C4' energy: -66.550
flat angles P-C4'-P energy: -41.332
tors. eta vs tors. theta energy: -64.752
Dist. restrs. and SS energy: 17.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -1236.581722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.581722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.195291 (E_RNA)
where:
Base-Base interactions energy: -856.933
where: short stacking energy: -359.427
Base-Backbone interact. energy: -1.217
local terms energy: -386.045245
where:
bonds (distance) C4'-P energy: -72.701
bonds (distance) P-C4' energy: -70.914
flat angles C4'-P-C4' energy: -82.759
flat angles P-C4'-P energy: -52.135
tors. eta vs tors. theta energy: -107.536
Dist. restrs. and SS energy: 7.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -1199.818158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.818158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.223975 (E_RNA)
where:
Base-Base interactions energy: -843.235
where: short stacking energy: -350.190
Base-Backbone interact. energy: 1.062
local terms energy: -364.050914
where:
bonds (distance) C4'-P energy: -61.107
bonds (distance) P-C4' energy: -65.353
flat angles C4'-P-C4' energy: -78.563
flat angles P-C4'-P energy: -55.900
tors. eta vs tors. theta energy: -103.128
Dist. restrs. and SS energy: 6.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -1174.277284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.277284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.586395 (E_RNA)
where:
Base-Base interactions energy: -823.927
where: short stacking energy: -331.010
Base-Backbone interact. energy: -0.477
local terms energy: -355.181648
where:
bonds (distance) C4'-P energy: -69.535
bonds (distance) P-C4' energy: -64.487
flat angles C4'-P-C4' energy: -70.383
flat angles P-C4'-P energy: -44.460
tors. eta vs tors. theta energy: -106.317
Dist. restrs. and SS energy: 5.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -1138.780685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.780685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.908261 (E_RNA)
where:
Base-Base interactions energy: -819.850
where: short stacking energy: -316.985
Base-Backbone interact. energy: -0.994
local terms energy: -325.063442
where:
bonds (distance) C4'-P energy: -58.330
bonds (distance) P-C4' energy: -61.286
flat angles C4'-P-C4' energy: -66.653
flat angles P-C4'-P energy: -45.263
tors. eta vs tors. theta energy: -93.531
Dist. restrs. and SS energy: 7.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -1103.303182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.303182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.921512 (E_RNA)
where:
Base-Base interactions energy: -778.632
where: short stacking energy: -317.155
Base-Backbone interact. energy: -0.590
local terms energy: -331.699905
where:
bonds (distance) C4'-P energy: -67.178
bonds (distance) P-C4' energy: -59.618
flat angles C4'-P-C4' energy: -74.985
flat angles P-C4'-P energy: -44.479
tors. eta vs tors. theta energy: -85.439
Dist. restrs. and SS energy: 7.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -1032.943755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.943755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.674804 (E_RNA)
where:
Base-Base interactions energy: -738.844
where: short stacking energy: -280.131
Base-Backbone interact. energy: -1.030
local terms energy: -296.800823
where:
bonds (distance) C4'-P energy: -57.641
bonds (distance) P-C4' energy: -57.533
flat angles C4'-P-C4' energy: -57.060
flat angles P-C4'-P energy: -44.315
tors. eta vs tors. theta energy: -80.252
Dist. restrs. and SS energy: 3.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -999.847683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.847683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.547196 (E_RNA)
where:
Base-Base interactions energy: -734.031
where: short stacking energy: -282.747
Base-Backbone interact. energy: -0.975
local terms energy: -275.540980
where:
bonds (distance) C4'-P energy: -47.948
bonds (distance) P-C4' energy: -50.010
flat angles C4'-P-C4' energy: -64.316
flat angles P-C4'-P energy: -35.687
tors. eta vs tors. theta energy: -77.580
Dist. restrs. and SS energy: 10.700 (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: 9
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -949.158256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.158256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.904929 (E_RNA)
where:
Base-Base interactions energy: -682.647
where: short stacking energy: -268.123
Base-Backbone interact. energy: -0.431
local terms energy: -277.826206
where:
bonds (distance) C4'-P energy: -66.275
bonds (distance) P-C4' energy: -49.777
flat angles C4'-P-C4' energy: -54.374
flat angles P-C4'-P energy: -34.391
tors. eta vs tors. theta energy: -73.008
Dist. restrs. and SS energy: 11.747 (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: 1
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -892.507313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.507313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.003893 (E_RNA)
where:
Base-Base interactions energy: -652.789
where: short stacking energy: -239.209
Base-Backbone interact. energy: 3.076
local terms energy: -252.290734
where:
bonds (distance) C4'-P energy: -53.071
bonds (distance) P-C4' energy: -37.839
flat angles C4'-P-C4' energy: -61.671
flat angles P-C4'-P energy: -38.023
tors. eta vs tors. theta energy: -61.687
Dist. restrs. and SS energy: 9.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -829.880724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.880724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.390191 (E_RNA)
where:
Base-Base interactions energy: -608.739
where: short stacking energy: -221.523
Base-Backbone interact. energy: 0.700
local terms energy: -236.350882
where:
bonds (distance) C4'-P energy: -54.093
bonds (distance) P-C4' energy: -37.052
flat angles C4'-P-C4' energy: -50.593
flat angles P-C4'-P energy: -34.677
tors. eta vs tors. theta energy: -59.936
Dist. restrs. and SS energy: 14.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -1234.857709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.857709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.353341 (E_RNA)
where:
Base-Base interactions energy: -880.615
where: short stacking energy: -362.693
Base-Backbone interact. energy: -0.501
local terms energy: -360.237376
where:
bonds (distance) C4'-P energy: -67.742
bonds (distance) P-C4' energy: -67.484
flat angles C4'-P-C4' energy: -72.220
flat angles P-C4'-P energy: -49.047
tors. eta vs tors. theta energy: -103.744
Dist. restrs. and SS energy: 6.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -1190.153205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.153205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.470681 (E_RNA)
where:
Base-Base interactions energy: -834.235
where: short stacking energy: -343.619
Base-Backbone interact. energy: -1.202
local terms energy: -358.034599
where:
bonds (distance) C4'-P energy: -64.028
bonds (distance) P-C4' energy: -79.115
flat angles C4'-P-C4' energy: -68.005
flat angles P-C4'-P energy: -45.483
tors. eta vs tors. theta energy: -101.403
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: 3, replica: 5
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -1185.191143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.191143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.871289 (E_RNA)
where:
Base-Base interactions energy: -828.832
where: short stacking energy: -337.378
Base-Backbone interact. energy: -0.344
local terms energy: -360.695890
where:
bonds (distance) C4'-P energy: -64.742
bonds (distance) P-C4' energy: -75.468
flat angles C4'-P-C4' energy: -75.043
flat angles P-C4'-P energy: -45.615
tors. eta vs tors. theta energy: -99.828
Dist. restrs. and SS energy: 4.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -1126.461140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.461140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.504883 (E_RNA)
where:
Base-Base interactions energy: -811.293
where: short stacking energy: -319.614
Base-Backbone interact. energy: -0.467
local terms energy: -319.744574
where:
bonds (distance) C4'-P energy: -60.861
bonds (distance) P-C4' energy: -62.970
flat angles C4'-P-C4' energy: -71.004
flat angles P-C4'-P energy: -40.427
tors. eta vs tors. theta energy: -84.483
Dist. restrs. and SS energy: 5.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -1079.889181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.889181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.758656 (E_RNA)
where:
Base-Base interactions energy: -778.687
where: short stacking energy: -304.624
Base-Backbone interact. energy: -1.461
local terms energy: -306.610562
where:
bonds (distance) C4'-P energy: -50.279
bonds (distance) P-C4' energy: -59.644
flat angles C4'-P-C4' energy: -72.654
flat angles P-C4'-P energy: -40.064
tors. eta vs tors. theta energy: -83.970
Dist. restrs. and SS energy: 6.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -1023.048700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.048700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.679552 (E_RNA)
where:
Base-Base interactions energy: -746.489
where: short stacking energy: -273.004
Base-Backbone interact. energy: -0.585
local terms energy: -285.605005
where:
bonds (distance) C4'-P energy: -58.153
bonds (distance) P-C4' energy: -55.275
flat angles C4'-P-C4' energy: -64.749
flat angles P-C4'-P energy: -39.979
tors. eta vs tors. theta energy: -67.449
Dist. restrs. and SS energy: 9.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -999.773171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.773171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.326266 (E_RNA)
where:
Base-Base interactions energy: -718.117
where: short stacking energy: -262.470
Base-Backbone interact. energy: -1.770
local terms energy: -283.439535
where:
bonds (distance) C4'-P energy: -62.849
bonds (distance) P-C4' energy: -52.869
flat angles C4'-P-C4' energy: -59.849
flat angles P-C4'-P energy: -34.477
tors. eta vs tors. theta energy: -73.396
Dist. restrs. and SS energy: 3.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -946.411250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.411250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.386057 (E_RNA)
where:
Base-Base interactions energy: -679.199
where: short stacking energy: -256.611
Base-Backbone interact. energy: 0.853
local terms energy: -274.040368
where:
bonds (distance) C4'-P energy: -57.710
bonds (distance) P-C4' energy: -57.000
flat angles C4'-P-C4' energy: -59.874
flat angles P-C4'-P energy: -25.399
tors. eta vs tors. theta energy: -74.057
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: 9, replica: 1
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -916.849336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.849336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.988835 (E_RNA)
where:
Base-Base interactions energy: -653.766
where: short stacking energy: -239.778
Base-Backbone interact. energy: -0.731
local terms energy: -274.491631
where:
bonds (distance) C4'-P energy: -36.644
bonds (distance) P-C4' energy: -57.043
flat angles C4'-P-C4' energy: -63.224
flat angles P-C4'-P energy: -45.714
tors. eta vs tors. theta energy: -71.867
Dist. restrs. and SS energy: 12.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -902.699664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.699664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.928546 (E_RNA)
where:
Base-Base interactions energy: -661.823
where: short stacking energy: -240.424
Base-Backbone interact. energy: -2.259
local terms energy: -249.846643
where:
bonds (distance) C4'-P energy: -44.047
bonds (distance) P-C4' energy: -42.003
flat angles C4'-P-C4' energy: -67.078
flat angles P-C4'-P energy: -34.386
tors. eta vs tors. theta energy: -62.333
Dist. restrs. and SS energy: 11.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -1223.966823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.966823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.142760 (E_RNA)
where:
Base-Base interactions energy: -866.533
where: short stacking energy: -339.255
Base-Backbone interact. energy: 2.159
local terms energy: -363.768290
where:
bonds (distance) C4'-P energy: -61.750
bonds (distance) P-C4' energy: -73.946
flat angles C4'-P-C4' energy: -74.339
flat angles P-C4'-P energy: -57.764
tors. eta vs tors. theta energy: -95.970
Dist. restrs. and SS energy: 4.176 (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: 10
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -1219.708928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.708928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.911020 (E_RNA)
where:
Base-Base interactions energy: -852.567
where: short stacking energy: -353.844
Base-Backbone interact. energy: -0.646
local terms energy: -377.698123
where:
bonds (distance) C4'-P energy: -71.931
bonds (distance) P-C4' energy: -69.572
flat angles C4'-P-C4' energy: -81.611
flat angles P-C4'-P energy: -52.367
tors. eta vs tors. theta energy: -102.218
Dist. restrs. and SS energy: 11.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -1143.015712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.015712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.817178 (E_RNA)
where:
Base-Base interactions energy: -824.377
where: short stacking energy: -317.652
Base-Backbone interact. energy: -1.070
local terms energy: -325.369845
where:
bonds (distance) C4'-P energy: -57.153
bonds (distance) P-C4' energy: -62.527
flat angles C4'-P-C4' energy: -65.492
flat angles P-C4'-P energy: -42.634
tors. eta vs tors. theta energy: -97.564
Dist. restrs. and SS energy: 7.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -1161.941245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.941245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.602013 (E_RNA)
where:
Base-Base interactions energy: -827.285
where: short stacking energy: -327.100
Base-Backbone interact. energy: 2.237
local terms energy: -343.554532
where:
bonds (distance) C4'-P energy: -60.941
bonds (distance) P-C4' energy: -69.092
flat angles C4'-P-C4' energy: -77.005
flat angles P-C4'-P energy: -42.789
tors. eta vs tors. theta energy: -93.727
Dist. restrs. and SS energy: 6.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -1084.954852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.954852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.399160 (E_RNA)
where:
Base-Base interactions energy: -763.888
where: short stacking energy: -299.471
Base-Backbone interact. energy: -0.164
local terms energy: -328.346216
where:
bonds (distance) C4'-P energy: -54.314
bonds (distance) P-C4' energy: -69.942
flat angles C4'-P-C4' energy: -74.800
flat angles P-C4'-P energy: -46.853
tors. eta vs tors. theta energy: -82.438
Dist. restrs. and SS energy: 7.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -992.304437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.304437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.998878 (E_RNA)
where:
Base-Base interactions energy: -713.873
where: short stacking energy: -261.234
Base-Backbone interact. energy: 2.224
local terms energy: -289.350468
where:
bonds (distance) C4'-P energy: -62.277
bonds (distance) P-C4' energy: -61.386
flat angles C4'-P-C4' energy: -47.474
flat angles P-C4'-P energy: -40.482
tors. eta vs tors. theta energy: -77.731
Dist. restrs. and SS energy: 8.694 (S_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: 32
Temperature: 1.200000
Total energy: -1019.555152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.555152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.140632 (E_RNA)
where:
Base-Base interactions energy: -722.744
where: short stacking energy: -293.363
Base-Backbone interact. energy: 1.316
local terms energy: -308.712752
where:
bonds (distance) C4'-P energy: -63.300
bonds (distance) P-C4' energy: -54.213
flat angles C4'-P-C4' energy: -66.458
flat angles P-C4'-P energy: -42.805
tors. eta vs tors. theta energy: -81.936
Dist. restrs. and SS energy: 10.585 (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: 9
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -968.361587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.361587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.623848 (E_RNA)
where:
Base-Base interactions energy: -688.197
where: short stacking energy: -266.101
Base-Backbone interact. energy: -0.749
local terms energy: -286.721504
where:
bonds (distance) C4'-P energy: -53.324
bonds (distance) P-C4' energy: -59.157
flat angles C4'-P-C4' energy: -59.908
flat angles P-C4'-P energy: -39.707
tors. eta vs tors. theta energy: -74.625
Dist. restrs. and SS energy: 7.262 (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: 1
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -951.033272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.033272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.645338 (E_RNA)
where:
Base-Base interactions energy: -676.342
where: short stacking energy: -272.816
Base-Backbone interact. energy: -1.429
local terms energy: -290.874154
where:
bonds (distance) C4'-P energy: -55.221
bonds (distance) P-C4' energy: -68.789
flat angles C4'-P-C4' energy: -56.657
flat angles P-C4'-P energy: -33.688
tors. eta vs tors. theta energy: -76.520
Dist. restrs. and SS energy: 17.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -890.253697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.253697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.486806 (E_RNA)
where:
Base-Base interactions energy: -635.217
where: short stacking energy: -238.181
Base-Backbone interact. energy: -0.087
local terms energy: -268.182146
where:
bonds (distance) C4'-P energy: -51.992
bonds (distance) P-C4' energy: -41.267
flat angles C4'-P-C4' energy: -74.380
flat angles P-C4'-P energy: -39.317
tors. eta vs tors. theta energy: -61.227
Dist. restrs. and SS energy: 13.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -1207.849071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.849071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.281897 (E_RNA)
where:
Base-Base interactions energy: -852.197
where: short stacking energy: -347.109
Base-Backbone interact. energy: -0.725
local terms energy: -359.360645
where:
bonds (distance) C4'-P energy: -69.944
bonds (distance) P-C4' energy: -75.931
flat angles C4'-P-C4' energy: -67.422
flat angles P-C4'-P energy: -46.665
tors. eta vs tors. theta energy: -99.399
Dist. restrs. and SS energy: 4.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -1243.080646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.080646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.427224 (E_RNA)
where:
Base-Base interactions energy: -881.691
where: short stacking energy: -366.080
Base-Backbone interact. energy: 1.129
local terms energy: -367.865252
where:
bonds (distance) C4'-P energy: -63.091
bonds (distance) P-C4' energy: -66.900
flat angles C4'-P-C4' energy: -74.593
flat angles P-C4'-P energy: -61.221
tors. eta vs tors. theta energy: -102.060
Dist. restrs. and SS energy: 5.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -1165.270479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.270479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.875836 (E_RNA)
where:
Base-Base interactions energy: -819.924
where: short stacking energy: -330.704
Base-Backbone interact. energy: -0.970
local terms energy: -347.982570
where:
bonds (distance) C4'-P energy: -59.852
bonds (distance) P-C4' energy: -68.090
flat angles C4'-P-C4' energy: -74.693
flat angles P-C4'-P energy: -48.606
tors. eta vs tors. theta energy: -96.743
Dist. restrs. and SS energy: 3.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -1111.646161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.646161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.538760 (E_RNA)
where:
Base-Base interactions energy: -794.550
where: short stacking energy: -330.779
Base-Backbone interact. energy: -0.957
local terms energy: -324.032390
where:
bonds (distance) C4'-P energy: -55.440
bonds (distance) P-C4' energy: -69.919
flat angles C4'-P-C4' energy: -67.485
flat angles P-C4'-P energy: -41.333
tors. eta vs tors. theta energy: -89.855
Dist. restrs. and SS energy: 7.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -1118.589328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.589328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.039221 (E_RNA)
where:
Base-Base interactions energy: -788.470
where: short stacking energy: -327.904
Base-Backbone interact. energy: -1.055
local terms energy: -333.514243
where:
bonds (distance) C4'-P energy: -57.243
bonds (distance) P-C4' energy: -61.272
flat angles C4'-P-C4' energy: -71.339
flat angles P-C4'-P energy: -39.778
tors. eta vs tors. theta energy: -103.882
Dist. restrs. and SS energy: 4.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -1091.364821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.364821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.732549 (E_RNA)
where:
Base-Base interactions energy: -760.661
where: short stacking energy: -295.529
Base-Backbone interact. energy: -1.098
local terms energy: -335.973685
where:
bonds (distance) C4'-P energy: -68.610
bonds (distance) P-C4' energy: -68.431
flat angles C4'-P-C4' energy: -71.064
flat angles P-C4'-P energy: -44.849
tors. eta vs tors. theta energy: -83.021
Dist. restrs. and SS energy: 6.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -963.066402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.066402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.471206 (E_RNA)
where:
Base-Base interactions energy: -696.855
where: short stacking energy: -269.804
Base-Backbone interact. energy: -0.437
local terms energy: -276.178888
where:
bonds (distance) C4'-P energy: -50.459
bonds (distance) P-C4' energy: -67.117
flat angles C4'-P-C4' energy: -69.830
flat angles P-C4'-P energy: -19.290
tors. eta vs tors. theta energy: -69.483
Dist. restrs. and SS energy: 10.405 (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: 9
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -983.739836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.739836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.909184 (E_RNA)
where:
Base-Base interactions energy: -685.673
where: short stacking energy: -262.684
Base-Backbone interact. energy: -0.093
local terms energy: -311.680673
where:
bonds (distance) C4'-P energy: -53.781
bonds (distance) P-C4' energy: -61.654
flat angles C4'-P-C4' energy: -70.417
flat angles P-C4'-P energy: -47.672
tors. eta vs tors. theta energy: -78.157
Dist. restrs. and SS energy: 13.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -926.348951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.348951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.023302 (E_RNA)
where:
Base-Base interactions energy: -653.988
where: short stacking energy: -257.519
Base-Backbone interact. energy: -0.234
local terms energy: -286.932536
where:
bonds (distance) C4'-P energy: -61.160
bonds (distance) P-C4' energy: -56.794
flat angles C4'-P-C4' energy: -65.260
flat angles P-C4'-P energy: -31.604
tors. eta vs tors. theta energy: -72.115
Dist. restrs. and SS energy: 14.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -853.844821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.844821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.180581 (E_RNA)
where:
Base-Base interactions energy: -622.242
where: short stacking energy: -226.199
Base-Backbone interact. energy: -2.899
local terms energy: -246.039378
where:
bonds (distance) C4'-P energy: -54.263
bonds (distance) P-C4' energy: -62.729
flat angles C4'-P-C4' energy: -57.419
flat angles P-C4'-P energy: -19.598
tors. eta vs tors. theta energy: -52.030
Dist. restrs. and SS energy: 17.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -1238.392904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.392904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.338867 (E_RNA)
where:
Base-Base interactions energy: -879.175
where: short stacking energy: -359.801
Base-Backbone interact. energy: -1.417
local terms energy: -362.746694
where:
bonds (distance) C4'-P energy: -64.004
bonds (distance) P-C4' energy: -65.678
flat angles C4'-P-C4' energy: -77.499
flat angles P-C4'-P energy: -55.855
tors. eta vs tors. theta energy: -99.710
Dist. restrs. and SS energy: 4.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -1208.580325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.580325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.214262 (E_RNA)
where:
Base-Base interactions energy: -851.837
where: short stacking energy: -353.760
Base-Backbone interact. energy: -1.626
local terms energy: -357.751039
where:
bonds (distance) C4'-P energy: -63.224
bonds (distance) P-C4' energy: -69.950
flat angles C4'-P-C4' energy: -68.009
flat angles P-C4'-P energy: -51.420
tors. eta vs tors. theta energy: -105.147
Dist. restrs. and SS energy: 2.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -1168.360243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.360243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.817066 (E_RNA)
where:
Base-Base interactions energy: -841.844
where: short stacking energy: -332.751
Base-Backbone interact. energy: -0.374
local terms energy: -334.599043
where:
bonds (distance) C4'-P energy: -59.740
bonds (distance) P-C4' energy: -61.415
flat angles C4'-P-C4' energy: -61.536
flat angles P-C4'-P energy: -56.027
tors. eta vs tors. theta energy: -95.880
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: 4, replica: 8
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -1131.039111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.039111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.745635 (E_RNA)
where:
Base-Base interactions energy: -816.612
where: short stacking energy: -334.417
Base-Backbone interact. energy: -0.387
local terms energy: -318.746542
where:
bonds (distance) C4'-P energy: -61.916
bonds (distance) P-C4' energy: -64.947
flat angles C4'-P-C4' energy: -62.391
flat angles P-C4'-P energy: -40.259
tors. eta vs tors. theta energy: -89.233
Dist. restrs. and SS energy: 4.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -1098.996550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.996550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.028690 (E_RNA)
where:
Base-Base interactions energy: -796.634
where: short stacking energy: -324.921
Base-Backbone interact. energy: -0.351
local terms energy: -308.044396
where:
bonds (distance) C4'-P energy: -49.206
bonds (distance) P-C4' energy: -61.455
flat angles C4'-P-C4' energy: -70.463
flat angles P-C4'-P energy: -38.705
tors. eta vs tors. theta energy: -88.215
Dist. restrs. and SS energy: 6.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -1045.191299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.191299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.507437 (E_RNA)
where:
Base-Base interactions energy: -756.668
where: short stacking energy: -297.799
Base-Backbone interact. energy: -1.597
local terms energy: -292.242162
where:
bonds (distance) C4'-P energy: -48.750
bonds (distance) P-C4' energy: -53.769
flat angles C4'-P-C4' energy: -68.472
flat angles P-C4'-P energy: -39.516
tors. eta vs tors. theta energy: -81.735
Dist. restrs. and SS energy: 5.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -942.631073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.631073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.976345 (E_RNA)
where:
Base-Base interactions energy: -680.500
where: short stacking energy: -236.670
Base-Backbone interact. energy: -0.827
local terms energy: -274.649832
where:
bonds (distance) C4'-P energy: -52.317
bonds (distance) P-C4' energy: -62.249
flat angles C4'-P-C4' energy: -68.081
flat angles P-C4'-P energy: -28.388
tors. eta vs tors. theta energy: -63.615
Dist. restrs. and SS energy: 13.345 (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: 9
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -936.563069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.563069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.530137 (E_RNA)
where:
Base-Base interactions energy: -665.926
where: short stacking energy: -271.695
Base-Backbone interact. energy: 1.848
local terms energy: -282.160236
where:
bonds (distance) C4'-P energy: -59.054
bonds (distance) P-C4' energy: -53.692
flat angles C4'-P-C4' energy: -60.564
flat angles P-C4'-P energy: -39.822
tors. eta vs tors. theta energy: -69.029
Dist. restrs. and SS energy: 8.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -926.712169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.712169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.779653 (E_RNA)
where:
Base-Base interactions energy: -654.639
where: short stacking energy: -246.057
Base-Backbone interact. energy: 0.172
local terms energy: -285.312904
where:
bonds (distance) C4'-P energy: -50.808
bonds (distance) P-C4' energy: -64.802
flat angles C4'-P-C4' energy: -68.362
flat angles P-C4'-P energy: -38.717
tors. eta vs tors. theta energy: -62.625
Dist. restrs. and SS energy: 13.067 (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: 1
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -868.479288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.479288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.900359 (E_RNA)
where:
Base-Base interactions energy: -642.039
where: short stacking energy: -248.694
Base-Backbone interact. energy: 0.696
local terms energy: -239.557347
where:
bonds (distance) C4'-P energy: -38.103
bonds (distance) P-C4' energy: -36.577
flat angles C4'-P-C4' energy: -59.996
flat angles P-C4'-P energy: -45.935
tors. eta vs tors. theta energy: -58.946
Dist. restrs. and SS energy: 12.421 (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: 10
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -1225.340559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.340559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.868391 (E_RNA)
where:
Base-Base interactions energy: -858.351
where: short stacking energy: -346.551
Base-Backbone interact. energy: -1.008
local terms energy: -368.509013
where:
bonds (distance) C4'-P energy: -78.403
bonds (distance) P-C4' energy: -63.594
flat angles C4'-P-C4' energy: -81.424
flat angles P-C4'-P energy: -43.809
tors. eta vs tors. theta energy: -101.279
Dist. restrs. and SS energy: 2.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -1172.749864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.749864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.047940 (E_RNA)
where:
Base-Base interactions energy: -826.155
where: short stacking energy: -336.135
Base-Backbone interact. energy: 0.931
local terms energy: -353.823694
where:
bonds (distance) C4'-P energy: -65.727
bonds (distance) P-C4' energy: -64.830
flat angles C4'-P-C4' energy: -72.209
flat angles P-C4'-P energy: -52.271
tors. eta vs tors. theta energy: -98.786
Dist. restrs. and SS energy: 6.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -1164.566585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.566585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.366576 (E_RNA)
where:
Base-Base interactions energy: -821.598
where: short stacking energy: -324.054
Base-Backbone interact. energy: -1.353
local terms energy: -344.415234
where:
bonds (distance) C4'-P energy: -63.178
bonds (distance) P-C4' energy: -67.948
flat angles C4'-P-C4' energy: -67.430
flat angles P-C4'-P energy: -46.071
tors. eta vs tors. theta energy: -99.787
Dist. restrs. and SS energy: 2.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -1128.766568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.766568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.325747 (E_RNA)
where:
Base-Base interactions energy: -799.268
where: short stacking energy: -326.511
Base-Backbone interact. energy: -0.860
local terms energy: -337.197710
where:
bonds (distance) C4'-P energy: -57.115
bonds (distance) P-C4' energy: -63.301
flat angles C4'-P-C4' energy: -68.089
flat angles P-C4'-P energy: -56.694
tors. eta vs tors. theta energy: -92.000
Dist. restrs. and SS energy: 8.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -1123.704231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.704231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.518249 (E_RNA)
where:
Base-Base interactions energy: -791.664
where: short stacking energy: -321.407
Base-Backbone interact. energy: 0.809
local terms energy: -337.773531
where:
bonds (distance) C4'-P energy: -69.255
bonds (distance) P-C4' energy: -70.014
flat angles C4'-P-C4' energy: -57.012
flat angles P-C4'-P energy: -48.718
tors. eta vs tors. theta energy: -92.775
Dist. restrs. and SS energy: 3.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -1021.258875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.258875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.152650 (E_RNA)
where:
Base-Base interactions energy: -748.704
where: short stacking energy: -278.958
Base-Backbone interact. energy: -0.675
local terms energy: -276.883301
where:
bonds (distance) C4'-P energy: -52.367
bonds (distance) P-C4' energy: -58.970
flat angles C4'-P-C4' energy: -63.555
flat angles P-C4'-P energy: -22.947
tors. eta vs tors. theta energy: -79.044
Dist. restrs. and SS energy: 4.894 (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: 7
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -943.483677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.483677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.304319 (E_RNA)
where:
Base-Base interactions energy: -679.113
where: short stacking energy: -257.216
Base-Backbone interact. energy: 2.453
local terms energy: -278.508789
where:
bonds (distance) C4'-P energy: -51.089
bonds (distance) P-C4' energy: -60.676
flat angles C4'-P-C4' energy: -61.532
flat angles P-C4'-P energy: -35.926
tors. eta vs tors. theta energy: -69.286
Dist. restrs. and SS energy: 8.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.865 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -963.333714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.333714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.171244 (E_RNA)
where:
Base-Base interactions energy: -697.468
where: short stacking energy: -277.793
Base-Backbone interact. energy: 1.291
local terms energy: -274.994685
where:
bonds (distance) C4'-P energy: -50.834
bonds (distance) P-C4' energy: -47.253
flat angles C4'-P-C4' energy: -62.137
flat angles P-C4'-P energy: -41.528
tors. eta vs tors. theta energy: -73.243
Dist. restrs. and SS energy: 7.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -926.436450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.436450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.722480 (E_RNA)
where:
Base-Base interactions energy: -656.172
where: short stacking energy: -238.199
Base-Backbone interact. energy: 0.992
local terms energy: -280.621774
where:
bonds (distance) C4'-P energy: -60.576
bonds (distance) P-C4' energy: -57.856
flat angles C4'-P-C4' energy: -66.057
flat angles P-C4'-P energy: -37.765
tors. eta vs tors. theta energy: -58.367
Dist. restrs. and SS energy: 9.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -903.485175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.485175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.438652 (E_RNA)
where:
Base-Base interactions energy: -673.842
where: short stacking energy: -236.981
Base-Backbone interact. energy: -1.053
local terms energy: -243.543929
where:
bonds (distance) C4'-P energy: -41.710
bonds (distance) P-C4' energy: -51.784
flat angles C4'-P-C4' energy: -50.783
flat angles P-C4'-P energy: -38.171
tors. eta vs tors. theta energy: -61.097
Dist. restrs. and SS energy: 14.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -1207.150399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.150399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.929500 (E_RNA)
where:
Base-Base interactions energy: -858.179
where: short stacking energy: -345.829
Base-Backbone interact. energy: -1.000
local terms energy: -350.751121
where:
bonds (distance) C4'-P energy: -63.339
bonds (distance) P-C4' energy: -64.299
flat angles C4'-P-C4' energy: -79.506
flat angles P-C4'-P energy: -47.229
tors. eta vs tors. theta energy: -96.379
Dist. restrs. and SS energy: 2.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -1172.403508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.403508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.241777 (E_RNA)
where:
Base-Base interactions energy: -835.063
where: short stacking energy: -326.129
Base-Backbone interact. energy: -0.275
local terms energy: -343.903698
where:
bonds (distance) C4'-P energy: -66.061
bonds (distance) P-C4' energy: -62.968
flat angles C4'-P-C4' energy: -70.966
flat angles P-C4'-P energy: -52.312
tors. eta vs tors. theta energy: -91.597
Dist. restrs. and SS energy: 6.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -1169.802766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.802766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.244677 (E_RNA)
where:
Base-Base interactions energy: -831.062
where: short stacking energy: -332.424
Base-Backbone interact. energy: -1.345
local terms energy: -338.837330
where:
bonds (distance) C4'-P energy: -57.734
bonds (distance) P-C4' energy: -54.938
flat angles C4'-P-C4' energy: -74.613
flat angles P-C4'-P energy: -55.325
tors. eta vs tors. theta energy: -96.227
Dist. restrs. and SS energy: 1.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -1125.313968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.313968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.653394 (E_RNA)
where:
Base-Base interactions energy: -790.128
where: short stacking energy: -311.164
Base-Backbone interact. energy: -0.248
local terms energy: -341.277599
where:
bonds (distance) C4'-P energy: -66.174
bonds (distance) P-C4' energy: -58.506
flat angles C4'-P-C4' energy: -81.344
flat angles P-C4'-P energy: -47.015
tors. eta vs tors. theta energy: -88.238
Dist. restrs. and SS energy: 6.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -1097.505118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.505118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.948557 (E_RNA)
where:
Base-Base interactions energy: -763.534
where: short stacking energy: -309.961
Base-Backbone interact. energy: 0.695
local terms energy: -341.424538
where:
bonds (distance) C4'-P energy: -65.311
bonds (distance) P-C4' energy: -62.224
flat angles C4'-P-C4' energy: -75.216
flat angles P-C4'-P energy: -53.114
tors. eta vs tors. theta energy: -85.560
Dist. restrs. and SS energy: 6.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -1048.905973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.905973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.357726 (E_RNA)
where:
Base-Base interactions energy: -753.844
where: short stacking energy: -291.719
Base-Backbone interact. energy: -0.218
local terms energy: -302.576964
where:
bonds (distance) C4'-P energy: -55.837
bonds (distance) P-C4' energy: -61.876
flat angles C4'-P-C4' energy: -65.988
flat angles P-C4'-P energy: -38.866
tors. eta vs tors. theta energy: -80.010
Dist. restrs. and SS energy: 7.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -992.324846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.324846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.070485 (E_RNA)
where:
Base-Base interactions energy: -726.937
where: short stacking energy: -277.863
Base-Backbone interact. energy: 6.986
local terms energy: -286.484780
where:
bonds (distance) C4'-P energy: -55.387
bonds (distance) P-C4' energy: -66.163
flat angles C4'-P-C4' energy: -69.893
flat angles P-C4'-P energy: -31.197
tors. eta vs tors. theta energy: -63.844
Dist. restrs. and SS energy: 13.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -926.287342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.287342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.173051 (E_RNA)
where:
Base-Base interactions energy: -653.322
where: short stacking energy: -259.196
Base-Backbone interact. energy: -1.675
local terms energy: -287.175478
where:
bonds (distance) C4'-P energy: -54.034
bonds (distance) P-C4' energy: -50.296
flat angles C4'-P-C4' energy: -62.147
flat angles P-C4'-P energy: -42.310
tors. eta vs tors. theta energy: -78.389
Dist. restrs. and SS energy: 15.886 (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: 1
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -890.535399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.535399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.829173 (E_RNA)
where:
Base-Base interactions energy: -623.745
where: short stacking energy: -238.625
Base-Backbone interact. energy: 2.099
local terms energy: -283.183765
where:
bonds (distance) C4'-P energy: -48.271
bonds (distance) P-C4' energy: -61.973
flat angles C4'-P-C4' energy: -67.736
flat angles P-C4'-P energy: -39.173
tors. eta vs tors. theta energy: -66.031
Dist. restrs. and SS energy: 14.294 (S_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: -880.879272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.879272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.641804 (E_RNA)
where:
Base-Base interactions energy: -648.127
where: short stacking energy: -235.910
Base-Backbone interact. energy: -1.090
local terms energy: -240.424612
where:
bonds (distance) C4'-P energy: -41.649
bonds (distance) P-C4' energy: -55.696
flat angles C4'-P-C4' energy: -51.773
flat angles P-C4'-P energy: -23.855
tors. eta vs tors. theta energy: -67.453
Dist. restrs. and SS energy: 8.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -1219.078687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.078687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.554661 (E_RNA)
where:
Base-Base interactions energy: -850.477
where: short stacking energy: -359.515
Base-Backbone interact. energy: 1.600
local terms energy: -373.677881
where:
bonds (distance) C4'-P energy: -66.062
bonds (distance) P-C4' energy: -60.918
flat angles C4'-P-C4' energy: -83.357
flat angles P-C4'-P energy: -59.143
tors. eta vs tors. theta energy: -104.197
Dist. restrs. and SS energy: 3.476 (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: 3
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -1191.307099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.307099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.772683 (E_RNA)
where:
Base-Base interactions energy: -836.861
where: short stacking energy: -345.709
Base-Backbone interact. energy: -0.528
local terms energy: -360.383679
where:
bonds (distance) C4'-P energy: -65.193
bonds (distance) P-C4' energy: -70.640
flat angles C4'-P-C4' energy: -76.387
flat angles P-C4'-P energy: -47.937
tors. eta vs tors. theta energy: -100.226
Dist. restrs. and SS energy: 6.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -1209.132025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.132025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.579654 (E_RNA)
where:
Base-Base interactions energy: -855.605
where: short stacking energy: -345.355
Base-Backbone interact. energy: -0.573
local terms energy: -355.401042
where:
bonds (distance) C4'-P energy: -68.415
bonds (distance) P-C4' energy: -58.036
flat angles C4'-P-C4' energy: -79.758
flat angles P-C4'-P energy: -48.684
tors. eta vs tors. theta energy: -100.508
Dist. restrs. and SS energy: 2.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -1130.682331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.682331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.161371 (E_RNA)
where:
Base-Base interactions energy: -802.495
where: short stacking energy: -338.613
Base-Backbone interact. energy: -1.097
local terms energy: -331.569959
where:
bonds (distance) C4'-P energy: -57.701
bonds (distance) P-C4' energy: -64.761
flat angles C4'-P-C4' energy: -72.836
flat angles P-C4'-P energy: -42.513
tors. eta vs tors. theta energy: -93.760
Dist. restrs. and SS energy: 4.479 (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: 8
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -1133.580244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.580244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.620710 (E_RNA)
where:
Base-Base interactions energy: -817.728
where: short stacking energy: -330.831
Base-Backbone interact. energy: -0.405
local terms energy: -324.488340
where:
bonds (distance) C4'-P energy: -53.262
bonds (distance) P-C4' energy: -60.866
flat angles C4'-P-C4' energy: -71.495
flat angles P-C4'-P energy: -43.991
tors. eta vs tors. theta energy: -94.874
Dist. restrs. and SS energy: 9.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -1030.167131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.167131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.634255 (E_RNA)
where:
Base-Base interactions energy: -751.861
where: short stacking energy: -288.845
Base-Backbone interact. energy: -1.274
local terms energy: -286.498863
where:
bonds (distance) C4'-P energy: -60.166
bonds (distance) P-C4' energy: -55.643
flat angles C4'-P-C4' energy: -61.430
flat angles P-C4'-P energy: -28.968
tors. eta vs tors. theta energy: -80.292
Dist. restrs. and SS energy: 9.467 (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: 37
Temperature: 1.200000
Total energy: -985.804226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.804226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.117415 (E_RNA)
where:
Base-Base interactions energy: -706.651
where: short stacking energy: -261.243
Base-Backbone interact. energy: -1.718
local terms energy: -286.748285
where:
bonds (distance) C4'-P energy: -55.765
bonds (distance) P-C4' energy: -62.916
flat angles C4'-P-C4' energy: -68.347
flat angles P-C4'-P energy: -37.182
tors. eta vs tors. theta energy: -62.538
Dist. restrs. and SS energy: 9.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -926.449527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.449527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.434588 (E_RNA)
where:
Base-Base interactions energy: -665.417
where: short stacking energy: -254.040
Base-Backbone interact. energy: 0.125
local terms energy: -272.142160
where:
bonds (distance) C4'-P energy: -57.242
bonds (distance) P-C4' energy: -48.986
flat angles C4'-P-C4' energy: -53.274
flat angles P-C4'-P energy: -47.465
tors. eta vs tors. theta energy: -65.175
Dist. restrs. and SS energy: 10.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -885.962550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.962550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.179310 (E_RNA)
where:
Base-Base interactions energy: -654.583
where: short stacking energy: -243.218
Base-Backbone interact. energy: -0.725
local terms energy: -242.871432
where:
bonds (distance) C4'-P energy: -47.446
bonds (distance) P-C4' energy: -46.777
flat angles C4'-P-C4' energy: -52.768
flat angles P-C4'-P energy: -32.084
tors. eta vs tors. theta energy: -63.796
Dist. restrs. and SS energy: 12.217 (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: 9
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -860.285552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.285552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.742753 (E_RNA)
where:
Base-Base interactions energy: -647.437
where: short stacking energy: -250.143
Base-Backbone interact. energy: -2.449
local terms energy: -220.857062
where:
bonds (distance) C4'-P energy: -39.399
bonds (distance) P-C4' energy: -36.387
flat angles C4'-P-C4' energy: -50.519
flat angles P-C4'-P energy: -32.718
tors. eta vs tors. theta energy: -61.833
Dist. restrs. and SS energy: 10.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -1204.044093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.044093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.837810 (E_RNA)
where:
Base-Base interactions energy: -849.368
where: short stacking energy: -338.823
Base-Backbone interact. energy: -0.764
local terms energy: -358.705912
where:
bonds (distance) C4'-P energy: -72.903
bonds (distance) P-C4' energy: -71.151
flat angles C4'-P-C4' energy: -70.409
flat angles P-C4'-P energy: -48.980
tors. eta vs tors. theta energy: -95.262
Dist. restrs. and SS energy: 4.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -1204.463604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.463604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.151289 (E_RNA)
where:
Base-Base interactions energy: -847.057
where: short stacking energy: -352.159
Base-Backbone interact. energy: -0.784
local terms energy: -360.309834
where:
bonds (distance) C4'-P energy: -69.713
bonds (distance) P-C4' energy: -58.523
flat angles C4'-P-C4' energy: -79.590
flat angles P-C4'-P energy: -54.472
tors. eta vs tors. theta energy: -98.012
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: 3, replica: 4
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -1166.320752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.320752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.111621 (E_RNA)
where:
Base-Base interactions energy: -835.718
where: short stacking energy: -333.605
Base-Backbone interact. energy: -1.249
local terms energy: -333.145222
where:
bonds (distance) C4'-P energy: -55.708
bonds (distance) P-C4' energy: -56.749
flat angles C4'-P-C4' energy: -76.951
flat angles P-C4'-P energy: -44.444
tors. eta vs tors. theta energy: -99.293
Dist. restrs. and SS energy: 3.791 (S_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: 38
Temperature: 1.050000
Total energy: -1114.358950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.358950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.622268 (E_RNA)
where:
Base-Base interactions energy: -780.914
where: short stacking energy: -314.362
Base-Backbone interact. energy: 2.457
local terms energy: -339.165129
where:
bonds (distance) C4'-P energy: -66.660
bonds (distance) P-C4' energy: -65.018
flat angles C4'-P-C4' energy: -71.197
flat angles P-C4'-P energy: -50.047
tors. eta vs tors. theta energy: -86.243
Dist. restrs. and SS energy: 3.263 (S_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: 38
Temperature: 1.100000
Total energy: -1043.672329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.672329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.578529 (E_RNA)
where:
Base-Base interactions energy: -754.982
where: short stacking energy: -281.624
Base-Backbone interact. energy: 0.456
local terms energy: -297.052400
where:
bonds (distance) C4'-P energy: -56.733
bonds (distance) P-C4' energy: -61.836
flat angles C4'-P-C4' energy: -63.499
flat angles P-C4'-P energy: -46.193
tors. eta vs tors. theta energy: -68.792
Dist. restrs. and SS energy: 7.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -1102.888922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.888922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.271880 (E_RNA)
where:
Base-Base interactions energy: -766.839
where: short stacking energy: -317.046
Base-Backbone interact. energy: -0.833
local terms energy: -343.599624
where:
bonds (distance) C4'-P energy: -51.884
bonds (distance) P-C4' energy: -62.418
flat angles C4'-P-C4' energy: -76.906
flat angles P-C4'-P energy: -54.377
tors. eta vs tors. theta energy: -98.014
Dist. restrs. and SS energy: 8.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -994.118476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.118476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.933389 (E_RNA)
where:
Base-Base interactions energy: -729.064
where: short stacking energy: -278.984
Base-Backbone interact. energy: 1.167
local terms energy: -275.036521
where:
bonds (distance) C4'-P energy: -48.573
bonds (distance) P-C4' energy: -63.740
flat angles C4'-P-C4' energy: -59.830
flat angles P-C4'-P energy: -34.525
tors. eta vs tors. theta energy: -68.368
Dist. restrs. and SS energy: 8.815 (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: 2
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -938.903284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.903284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.138066 (E_RNA)
where:
Base-Base interactions energy: -695.214
where: short stacking energy: -274.978
Base-Backbone interact. energy: -1.726
local terms energy: -253.198046
where:
bonds (distance) C4'-P energy: -55.795
bonds (distance) P-C4' energy: -55.652
flat angles C4'-P-C4' energy: -42.421
flat angles P-C4'-P energy: -30.729
tors. eta vs tors. theta energy: -68.601
Dist. restrs. and SS energy: 11.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -908.606903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.606903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.062416 (E_RNA)
where:
Base-Base interactions energy: -652.418
where: short stacking energy: -238.828
Base-Backbone interact. energy: -0.660
local terms energy: -266.983716
where:
bonds (distance) C4'-P energy: -53.788
bonds (distance) P-C4' energy: -51.184
flat angles C4'-P-C4' energy: -64.234
flat angles P-C4'-P energy: -31.819
tors. eta vs tors. theta energy: -65.959
Dist. restrs. and SS energy: 11.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -871.405170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.405170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.388379 (E_RNA)
where:
Base-Base interactions energy: -622.552
where: short stacking energy: -235.391
Base-Backbone interact. energy: -1.436
local terms energy: -255.400818
where:
bonds (distance) C4'-P energy: -53.082
bonds (distance) P-C4' energy: -42.692
flat angles C4'-P-C4' energy: -63.595
flat angles P-C4'-P energy: -31.582
tors. eta vs tors. theta energy: -64.450
Dist. restrs. and SS energy: 7.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -1205.003337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.003337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.819293 (E_RNA)
where:
Base-Base interactions energy: -847.620
where: short stacking energy: -351.622
Base-Backbone interact. energy: -1.028
local terms energy: -362.171403
where:
bonds (distance) C4'-P energy: -62.189
bonds (distance) P-C4' energy: -70.646
flat angles C4'-P-C4' energy: -78.202
flat angles P-C4'-P energy: -51.555
tors. eta vs tors. theta energy: -99.579
Dist. restrs. and SS energy: 5.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -1224.490416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.490416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.411908 (E_RNA)
where:
Base-Base interactions energy: -877.325
where: short stacking energy: -353.566
Base-Backbone interact. energy: -0.589
local terms energy: -348.497383
where:
bonds (distance) C4'-P energy: -51.546
bonds (distance) P-C4' energy: -64.659
flat angles C4'-P-C4' energy: -78.577
flat angles P-C4'-P energy: -51.903
tors. eta vs tors. theta energy: -101.813
Dist. restrs. and SS energy: 1.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -1179.196306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.196306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.663020 (E_RNA)
where:
Base-Base interactions energy: -831.697
where: short stacking energy: -345.164
Base-Backbone interact. energy: -0.683
local terms energy: -351.283228
where:
bonds (distance) C4'-P energy: -60.174
bonds (distance) P-C4' energy: -66.762
flat angles C4'-P-C4' energy: -77.806
flat angles P-C4'-P energy: -51.365
tors. eta vs tors. theta energy: -95.176
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: 4, replica: 5
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -1159.852287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.852287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.028726 (E_RNA)
where:
Base-Base interactions energy: -820.946
where: short stacking energy: -343.153
Base-Backbone interact. energy: -0.196
local terms energy: -339.886682
where:
bonds (distance) C4'-P energy: -54.728
bonds (distance) P-C4' energy: -68.673
flat angles C4'-P-C4' energy: -73.753
flat angles P-C4'-P energy: -48.771
tors. eta vs tors. theta energy: -93.962
Dist. restrs. and SS energy: 1.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -1077.880834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.880834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.625666 (E_RNA)
where:
Base-Base interactions energy: -771.549
where: short stacking energy: -309.136
Base-Backbone interact. energy: -1.853
local terms energy: -319.254597
where:
bonds (distance) C4'-P energy: -73.420
bonds (distance) P-C4' energy: -52.771
flat angles C4'-P-C4' energy: -69.906
flat angles P-C4'-P energy: -41.043
tors. eta vs tors. theta energy: -82.114
Dist. restrs. and SS energy: 14.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -1098.190420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.190420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.701351 (E_RNA)
where:
Base-Base interactions energy: -786.199
where: short stacking energy: -312.646
Base-Backbone interact. energy: -0.601
local terms energy: -320.901974
where:
bonds (distance) C4'-P energy: -58.669
bonds (distance) P-C4' energy: -59.966
flat angles C4'-P-C4' energy: -68.733
flat angles P-C4'-P energy: -43.570
tors. eta vs tors. theta energy: -89.964
Dist. restrs. and SS energy: 9.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -948.616843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.616843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.383510 (E_RNA)
where:
Base-Base interactions energy: -677.535
where: short stacking energy: -251.255
Base-Backbone interact. energy: 0.558
local terms energy: -282.405645
where:
bonds (distance) C4'-P energy: -43.279
bonds (distance) P-C4' energy: -71.439
flat angles C4'-P-C4' energy: -63.725
flat angles P-C4'-P energy: -40.797
tors. eta vs tors. theta energy: -63.165
Dist. restrs. and SS energy: 10.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -937.070807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.070807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.231083 (E_RNA)
where:
Base-Base interactions energy: -682.785
where: short stacking energy: -262.746
Base-Backbone interact. energy: -0.553
local terms energy: -266.893473
where:
bonds (distance) C4'-P energy: -54.745
bonds (distance) P-C4' energy: -46.878
flat angles C4'-P-C4' energy: -51.495
flat angles P-C4'-P energy: -43.051
tors. eta vs tors. theta energy: -70.725
Dist. restrs. and SS energy: 13.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -876.403116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.403116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.270131 (E_RNA)
where:
Base-Base interactions energy: -627.092
where: short stacking energy: -253.519
Base-Backbone interact. energy: -1.689
local terms energy: -269.489422
where:
bonds (distance) C4'-P energy: -57.203
bonds (distance) P-C4' energy: -56.116
flat angles C4'-P-C4' energy: -55.989
flat angles P-C4'-P energy: -38.260
tors. eta vs tors. theta energy: -61.921
Dist. restrs. and SS energy: 21.867 (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: 9
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -885.641680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.641680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.363043 (E_RNA)
where:
Base-Base interactions energy: -642.261
where: short stacking energy: -258.902
Base-Backbone interact. energy: 0.047
local terms energy: -249.452402
where:
bonds (distance) C4'-P energy: -51.582
bonds (distance) P-C4' energy: -52.946
flat angles C4'-P-C4' energy: -45.407
flat angles P-C4'-P energy: -33.452
tors. eta vs tors. theta energy: -66.065
Dist. restrs. and SS energy: 5.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -1210.381324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.381324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.916793 (E_RNA)
where:
Base-Base interactions energy: -863.357
where: short stacking energy: -332.832
Base-Backbone interact. energy: -0.327
local terms energy: -351.232290
where:
bonds (distance) C4'-P energy: -69.834
bonds (distance) P-C4' energy: -62.956
flat angles C4'-P-C4' energy: -79.310
flat angles P-C4'-P energy: -45.610
tors. eta vs tors. theta energy: -93.522
Dist. restrs. and SS energy: 4.535 (S_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: -1199.721481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.721481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.061548 (E_RNA)
where:
Base-Base interactions energy: -840.830
where: short stacking energy: -335.641
Base-Backbone interact. energy: -0.560
local terms energy: -362.671977
where:
bonds (distance) C4'-P energy: -66.358
bonds (distance) P-C4' energy: -73.423
flat angles C4'-P-C4' energy: -67.467
flat angles P-C4'-P energy: -56.610
tors. eta vs tors. theta energy: -98.815
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: 3, replica: 10
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -1176.233216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.233216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.490219 (E_RNA)
where:
Base-Base interactions energy: -829.700
where: short stacking energy: -338.472
Base-Backbone interact. energy: -0.675
local terms energy: -351.115338
where:
bonds (distance) C4'-P energy: -60.843
bonds (distance) P-C4' energy: -69.408
flat angles C4'-P-C4' energy: -72.393
flat angles P-C4'-P energy: -51.311
tors. eta vs tors. theta energy: -97.160
Dist. restrs. and SS energy: 5.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -1154.917525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.917525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.980552 (E_RNA)
where:
Base-Base interactions energy: -829.592
where: short stacking energy: -335.600
Base-Backbone interact. energy: 2.867
local terms energy: -334.161978
where:
bonds (distance) C4'-P energy: -57.893
bonds (distance) P-C4' energy: -62.925
flat angles C4'-P-C4' energy: -75.503
flat angles P-C4'-P energy: -53.409
tors. eta vs tors. theta energy: -84.432
Dist. restrs. and SS energy: 5.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -1141.915025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.915025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.812541 (E_RNA)
where:
Base-Base interactions energy: -816.667
where: short stacking energy: -326.609
Base-Backbone interact. energy: -1.149
local terms energy: -324.996908
where:
bonds (distance) C4'-P energy: -57.183
bonds (distance) P-C4' energy: -59.427
flat angles C4'-P-C4' energy: -68.166
flat angles P-C4'-P energy: -43.893
tors. eta vs tors. theta energy: -96.327
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: 6, replica: 6
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -1041.297238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.297238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.770546 (E_RNA)
where:
Base-Base interactions energy: -730.830
where: short stacking energy: -276.275
Base-Backbone interact. energy: -0.490
local terms energy: -318.450610
where:
bonds (distance) C4'-P energy: -54.829
bonds (distance) P-C4' energy: -73.550
flat angles C4'-P-C4' energy: -66.854
flat angles P-C4'-P energy: -41.537
tors. eta vs tors. theta energy: -81.680
Dist. restrs. and SS energy: 8.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -959.797229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.797229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.136937 (E_RNA)
where:
Base-Base interactions energy: -695.517
where: short stacking energy: -253.601
Base-Backbone interact. energy: -0.226
local terms energy: -277.964496
where:
bonds (distance) C4'-P energy: -48.841
bonds (distance) P-C4' energy: -59.879
flat angles C4'-P-C4' energy: -59.696
flat angles P-C4'-P energy: -40.317
tors. eta vs tors. theta energy: -69.231
Dist. restrs. and SS energy: 13.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -973.174317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.174317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.502979 (E_RNA)
where:
Base-Base interactions energy: -701.504
where: short stacking energy: -265.596
Base-Backbone interact. energy: 0.563
local terms energy: -277.561880
where:
bonds (distance) C4'-P energy: -43.675
bonds (distance) P-C4' energy: -53.594
flat angles C4'-P-C4' energy: -69.005
flat angles P-C4'-P energy: -35.431
tors. eta vs tors. theta energy: -75.857
Dist. restrs. and SS energy: 5.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -865.877546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.877546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.081660 (E_RNA)
where:
Base-Base interactions energy: -630.266
where: short stacking energy: -254.483
Base-Backbone interact. energy: -0.084
local terms energy: -249.731453
where:
bonds (distance) C4'-P energy: -48.836
bonds (distance) P-C4' energy: -55.739
flat angles C4'-P-C4' energy: -55.994
flat angles P-C4'-P energy: -30.809
tors. eta vs tors. theta energy: -58.353
Dist. restrs. and SS energy: 14.204 (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: 9
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -839.586009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.586009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.689641 (E_RNA)
where:
Base-Base interactions energy: -597.320
where: short stacking energy: -236.150
Base-Backbone interact. energy: -0.566
local terms energy: -255.803935
where:
bonds (distance) C4'-P energy: -55.237
bonds (distance) P-C4' energy: -33.424
flat angles C4'-P-C4' energy: -53.743
flat angles P-C4'-P energy: -50.872
tors. eta vs tors. theta energy: -62.528
Dist. restrs. and SS energy: 14.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -1209.694930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.694930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.499710 (E_RNA)
where:
Base-Base interactions energy: -853.551
where: short stacking energy: -350.461
Base-Backbone interact. energy: -0.499
local terms energy: -360.449211
where:
bonds (distance) C4'-P energy: -71.877
bonds (distance) P-C4' energy: -70.745
flat angles C4'-P-C4' energy: -75.425
flat angles P-C4'-P energy: -48.255
tors. eta vs tors. theta energy: -94.147
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: 2, replica: 4
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -1215.141200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.141200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.152371 (E_RNA)
where:
Base-Base interactions energy: -850.154
where: short stacking energy: -352.207
Base-Backbone interact. energy: -0.963
local terms energy: -367.035831
where:
bonds (distance) C4'-P energy: -65.321
bonds (distance) P-C4' energy: -71.653
flat angles C4'-P-C4' energy: -76.659
flat angles P-C4'-P energy: -50.565
tors. eta vs tors. theta energy: -102.839
Dist. restrs. and SS energy: 3.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -1162.651076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.651076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.876346 (E_RNA)
where:
Base-Base interactions energy: -829.528
where: short stacking energy: -329.772
Base-Backbone interact. energy: -1.088
local terms energy: -335.259916
where:
bonds (distance) C4'-P energy: -65.699
bonds (distance) P-C4' energy: -54.903
flat angles C4'-P-C4' energy: -72.876
flat angles P-C4'-P energy: -49.545
tors. eta vs tors. theta energy: -92.236
Dist. restrs. and SS energy: 3.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -1179.653429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.653429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.918698 (E_RNA)
where:
Base-Base interactions energy: -835.250
where: short stacking energy: -341.862
Base-Backbone interact. energy: -0.744
local terms energy: -345.187344
where:
bonds (distance) C4'-P energy: -63.216
bonds (distance) P-C4' energy: -63.594
flat angles C4'-P-C4' energy: -77.244
flat angles P-C4'-P energy: -41.283
tors. eta vs tors. theta energy: -99.850
Dist. restrs. and SS energy: 1.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -1169.297295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.297295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.236995 (E_RNA)
where:
Base-Base interactions energy: -833.022
where: short stacking energy: -335.161
Base-Backbone interact. energy: 0.361
local terms energy: -337.576471
where:
bonds (distance) C4'-P energy: -54.774
bonds (distance) P-C4' energy: -65.877
flat angles C4'-P-C4' energy: -71.781
flat angles P-C4'-P energy: -51.313
tors. eta vs tors. theta energy: -93.832
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: 6, replica: 6
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -1081.267818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.267818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.996007 (E_RNA)
where:
Base-Base interactions energy: -768.603
where: short stacking energy: -287.719
Base-Backbone interact. energy: 0.851
local terms energy: -322.244417
where:
bonds (distance) C4'-P energy: -63.599
bonds (distance) P-C4' energy: -67.779
flat angles C4'-P-C4' energy: -64.011
flat angles P-C4'-P energy: -42.989
tors. eta vs tors. theta energy: -83.866
Dist. restrs. and SS energy: 8.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -999.802539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.802539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.542126 (E_RNA)
where:
Base-Base interactions energy: -730.226
where: short stacking energy: -286.825
Base-Backbone interact. energy: 0.667
local terms energy: -281.982593
where:
bonds (distance) C4'-P energy: -59.215
bonds (distance) P-C4' energy: -51.310
flat angles C4'-P-C4' energy: -61.544
flat angles P-C4'-P energy: -38.879
tors. eta vs tors. theta energy: -71.035
Dist. restrs. and SS energy: 11.740 (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: 2
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -982.092405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.092405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.536582 (E_RNA)
where:
Base-Base interactions energy: -721.383
where: short stacking energy: -259.715
Base-Backbone interact. energy: 4.935
local terms energy: -280.088506
where:
bonds (distance) C4'-P energy: -56.284
bonds (distance) P-C4' energy: -59.876
flat angles C4'-P-C4' energy: -47.643
flat angles P-C4'-P energy: -38.503
tors. eta vs tors. theta energy: -77.783
Dist. restrs. and SS energy: 14.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -882.611573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.611573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.373984 (E_RNA)
where:
Base-Base interactions energy: -624.388
where: short stacking energy: -233.442
Base-Backbone interact. energy: 2.419
local terms energy: -268.405349
where:
bonds (distance) C4'-P energy: -52.390
bonds (distance) P-C4' energy: -60.367
flat angles C4'-P-C4' energy: -73.215
flat angles P-C4'-P energy: -27.037
tors. eta vs tors. theta energy: -55.396
Dist. restrs. and SS energy: 7.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -867.156631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.156631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.644269 (E_RNA)
where:
Base-Base interactions energy: -624.697
where: short stacking energy: -231.221
Base-Backbone interact. energy: 0.442
local terms energy: -256.389066
where:
bonds (distance) C4'-P energy: -52.965
bonds (distance) P-C4' energy: -37.525
flat angles C4'-P-C4' energy: -65.725
flat angles P-C4'-P energy: -38.622
tors. eta vs tors. theta energy: -61.552
Dist. restrs. and SS energy: 13.488 (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: 3
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -1212.030057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.030057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.219608 (E_RNA)
where:
Base-Base interactions energy: -866.567
where: short stacking energy: -356.548
Base-Backbone interact. energy: 0.942
local terms energy: -349.595123
where:
bonds (distance) C4'-P energy: -59.432
bonds (distance) P-C4' energy: -61.820
flat angles C4'-P-C4' energy: -79.955
flat angles P-C4'-P energy: -50.225
tors. eta vs tors. theta energy: -98.163
Dist. restrs. and SS energy: 3.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -1209.864987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.864987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.070268 (E_RNA)
where:
Base-Base interactions energy: -855.350
where: short stacking energy: -351.107
Base-Backbone interact. energy: -0.142
local terms energy: -358.578026
where:
bonds (distance) C4'-P energy: -56.616
bonds (distance) P-C4' energy: -72.314
flat angles C4'-P-C4' energy: -74.063
flat angles P-C4'-P energy: -55.704
tors. eta vs tors. theta energy: -99.881
Dist. restrs. and SS energy: 4.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -1211.706876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.706876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.788199 (E_RNA)
where:
Base-Base interactions energy: -849.122
where: short stacking energy: -366.641
Base-Backbone interact. energy: -0.310
local terms energy: -363.356142
where:
bonds (distance) C4'-P energy: -64.259
bonds (distance) P-C4' energy: -74.797
flat angles C4'-P-C4' energy: -68.056
flat angles P-C4'-P energy: -54.390
tors. eta vs tors. theta energy: -101.854
Dist. restrs. and SS energy: 1.081 (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: 10
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -1157.534769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.534769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.735676 (E_RNA)
where:
Base-Base interactions energy: -829.588
where: short stacking energy: -346.579
Base-Backbone interact. energy: -0.014
local terms energy: -332.133465
where:
bonds (distance) C4'-P energy: -55.139
bonds (distance) P-C4' energy: -68.590
flat angles C4'-P-C4' energy: -70.048
flat angles P-C4'-P energy: -42.207
tors. eta vs tors. theta energy: -96.149
Dist. restrs. and SS energy: 4.201 (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: 8
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -1160.734506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.734506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.704006 (E_RNA)
where:
Base-Base interactions energy: -841.057
where: short stacking energy: -342.297
Base-Backbone interact. energy: -1.226
local terms energy: -319.421001
where:
bonds (distance) C4'-P energy: -51.015
bonds (distance) P-C4' energy: -60.779
flat angles C4'-P-C4' energy: -67.297
flat angles P-C4'-P energy: -46.368
tors. eta vs tors. theta energy: -93.961
Dist. restrs. and SS energy: 0.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -1082.188958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.188958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.408939 (E_RNA)
where:
Base-Base interactions energy: -766.131
where: short stacking energy: -312.204
Base-Backbone interact. energy: -0.584
local terms energy: -318.694578
where:
bonds (distance) C4'-P energy: -53.488
bonds (distance) P-C4' energy: -56.757
flat angles C4'-P-C4' energy: -69.644
flat angles P-C4'-P energy: -45.019
tors. eta vs tors. theta energy: -93.787
Dist. restrs. and SS energy: 3.220 (S_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: 42
Temperature: 1.200000
Total energy: -1008.530516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.530516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.998223 (E_RNA)
where:
Base-Base interactions energy: -740.389
where: short stacking energy: -274.559
Base-Backbone interact. energy: -0.802
local terms energy: -277.807338
where:
bonds (distance) C4'-P energy: -49.222
bonds (distance) P-C4' energy: -57.373
flat angles C4'-P-C4' energy: -57.453
flat angles P-C4'-P energy: -37.385
tors. eta vs tors. theta energy: -76.373
Dist. restrs. and SS energy: 10.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -992.556985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.556985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.186023 (E_RNA)
where:
Base-Base interactions energy: -706.342
where: short stacking energy: -277.138
Base-Backbone interact. energy: 2.388
local terms energy: -295.232154
where:
bonds (distance) C4'-P energy: -51.744
bonds (distance) P-C4' energy: -66.262
flat angles C4'-P-C4' energy: -64.142
flat angles P-C4'-P energy: -41.167
tors. eta vs tors. theta energy: -71.917
Dist. restrs. and SS energy: 6.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -870.127791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.127791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.799585 (E_RNA)
where:
Base-Base interactions energy: -639.626
where: short stacking energy: -246.313
Base-Backbone interact. energy: 0.458
local terms energy: -239.631269
where:
bonds (distance) C4'-P energy: -44.998
bonds (distance) P-C4' energy: -43.323
flat angles C4'-P-C4' energy: -50.565
flat angles P-C4'-P energy: -38.284
tors. eta vs tors. theta energy: -62.462
Dist. restrs. and SS energy: 8.672 (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: 9
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -887.162594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.162594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.261729 (E_RNA)
where:
Base-Base interactions energy: -622.644
where: short stacking energy: -249.698
Base-Backbone interact. energy: -0.820
local terms energy: -273.797878
where:
bonds (distance) C4'-P energy: -54.426
bonds (distance) P-C4' energy: -64.981
flat angles C4'-P-C4' energy: -53.705
flat angles P-C4'-P energy: -40.096
tors. eta vs tors. theta energy: -60.589
Dist. restrs. and SS energy: 10.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -1214.190015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.190015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.668232 (E_RNA)
where:
Base-Base interactions energy: -870.084
where: short stacking energy: -347.352
Base-Backbone interact. energy: 1.082
local terms energy: -347.666989
where:
bonds (distance) C4'-P energy: -58.896
bonds (distance) P-C4' energy: -62.438
flat angles C4'-P-C4' energy: -78.101
flat angles P-C4'-P energy: -48.389
tors. eta vs tors. theta energy: -99.844
Dist. restrs. and SS energy: 2.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -1241.020856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.020856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.223294 (E_RNA)
where:
Base-Base interactions energy: -879.128
where: short stacking energy: -356.891
Base-Backbone interact. energy: -0.930
local terms energy: -362.165506
where:
bonds (distance) C4'-P energy: -61.652
bonds (distance) P-C4' energy: -63.646
flat angles C4'-P-C4' energy: -79.581
flat angles P-C4'-P energy: -58.511
tors. eta vs tors. theta energy: -98.776
Dist. restrs. and SS energy: 1.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -1182.790611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.790611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.100381 (E_RNA)
where:
Base-Base interactions energy: -845.400
where: short stacking energy: -334.408
Base-Backbone interact. energy: -0.294
local terms energy: -340.406169
where:
bonds (distance) C4'-P energy: -60.828
bonds (distance) P-C4' energy: -65.378
flat angles C4'-P-C4' energy: -70.994
flat angles P-C4'-P energy: -48.212
tors. eta vs tors. theta energy: -94.995
Dist. restrs. and SS energy: 3.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -1144.347444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.347444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.990995 (E_RNA)
where:
Base-Base interactions energy: -822.925
where: short stacking energy: -337.901
Base-Backbone interact. energy: -0.433
local terms energy: -327.633205
where:
bonds (distance) C4'-P energy: -72.425
bonds (distance) P-C4' energy: -63.593
flat angles C4'-P-C4' energy: -62.791
flat angles P-C4'-P energy: -36.023
tors. eta vs tors. theta energy: -92.801
Dist. restrs. and SS energy: 6.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -1141.326177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.326177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.453308 (E_RNA)
where:
Base-Base interactions energy: -821.649
where: short stacking energy: -324.256
Base-Backbone interact. energy: 0.172
local terms energy: -320.976578
where:
bonds (distance) C4'-P energy: -61.949
bonds (distance) P-C4' energy: -47.678
flat angles C4'-P-C4' energy: -71.330
flat angles P-C4'-P energy: -45.552
tors. eta vs tors. theta energy: -94.467
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: 6, replica: 6
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -1083.412815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.412815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.458146 (E_RNA)
where:
Base-Base interactions energy: -790.850
where: short stacking energy: -314.878
Base-Backbone interact. energy: 0.480
local terms energy: -295.322040
where:
bonds (distance) C4'-P energy: -48.010
bonds (distance) P-C4' energy: -56.066
flat angles C4'-P-C4' energy: -75.297
flat angles P-C4'-P energy: -40.081
tors. eta vs tors. theta energy: -75.868
Dist. restrs. and SS energy: 2.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -978.634036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.634036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.980151 (E_RNA)
where:
Base-Base interactions energy: -712.930
where: short stacking energy: -283.714
Base-Backbone interact. energy: 2.810
local terms energy: -274.860232
where:
bonds (distance) C4'-P energy: -54.317
bonds (distance) P-C4' energy: -50.416
flat angles C4'-P-C4' energy: -51.394
flat angles P-C4'-P energy: -45.133
tors. eta vs tors. theta energy: -73.601
Dist. restrs. and SS energy: 6.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -974.699555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.699555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.860769 (E_RNA)
where:
Base-Base interactions energy: -706.869
where: short stacking energy: -280.755
Base-Backbone interact. energy: 1.792
local terms energy: -277.970060
where:
bonds (distance) C4'-P energy: -51.657
bonds (distance) P-C4' energy: -62.240
flat angles C4'-P-C4' energy: -61.788
flat angles P-C4'-P energy: -36.100
tors. eta vs tors. theta energy: -66.186
Dist. restrs. and SS energy: 8.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -888.863890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.863890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.666282 (E_RNA)
where:
Base-Base interactions energy: -664.583
where: short stacking energy: -263.053
Base-Backbone interact. energy: 0.384
local terms energy: -237.467830
where:
bonds (distance) C4'-P energy: -49.826
bonds (distance) P-C4' energy: -41.739
flat angles C4'-P-C4' energy: -46.462
flat angles P-C4'-P energy: -30.017
tors. eta vs tors. theta energy: -69.425
Dist. restrs. and SS energy: 12.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -889.305055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.305055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.121787 (E_RNA)
where:
Base-Base interactions energy: -635.214
where: short stacking energy: -259.739
Base-Backbone interact. energy: 4.738
local terms energy: -275.645555
where:
bonds (distance) C4'-P energy: -68.655
bonds (distance) P-C4' energy: -49.133
flat angles C4'-P-C4' energy: -56.715
flat angles P-C4'-P energy: -28.906
tors. eta vs tors. theta energy: -72.237
Dist. restrs. and SS energy: 16.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -1257.172292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.172292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.557307 (E_RNA)
where:
Base-Base interactions energy: -891.487
where: short stacking energy: -361.272
Base-Backbone interact. energy: -0.662
local terms energy: -366.407580
where:
bonds (distance) C4'-P energy: -60.061
bonds (distance) P-C4' energy: -66.294
flat angles C4'-P-C4' energy: -81.009
flat angles P-C4'-P energy: -51.413
tors. eta vs tors. theta energy: -107.630
Dist. restrs. and SS energy: 1.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -1193.454825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.454825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.435354 (E_RNA)
where:
Base-Base interactions energy: -837.502
where: short stacking energy: -326.825
Base-Backbone interact. energy: -0.210
local terms energy: -361.723453
where:
bonds (distance) C4'-P energy: -67.671
bonds (distance) P-C4' energy: -64.307
flat angles C4'-P-C4' energy: -74.079
flat angles P-C4'-P energy: -56.750
tors. eta vs tors. theta energy: -98.916
Dist. restrs. and SS energy: 5.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -1173.686739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.686739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.948919 (E_RNA)
where:
Base-Base interactions energy: -836.837
where: short stacking energy: -342.211
Base-Backbone interact. energy: -0.479
local terms energy: -338.633274
where:
bonds (distance) C4'-P energy: -66.754
bonds (distance) P-C4' energy: -67.524
flat angles C4'-P-C4' energy: -70.489
flat angles P-C4'-P energy: -40.546
tors. eta vs tors. theta energy: -93.321
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: 4, replica: 10
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -1141.844171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.844171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.849747 (E_RNA)
where:
Base-Base interactions energy: -827.635
where: short stacking energy: -330.505
Base-Backbone interact. energy: 0.452
local terms energy: -316.667263
where:
bonds (distance) C4'-P energy: -56.420
bonds (distance) P-C4' energy: -47.313
flat angles C4'-P-C4' energy: -72.608
flat angles P-C4'-P energy: -44.519
tors. eta vs tors. theta energy: -95.808
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: 5, replica: 6
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -1096.872917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.872917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.906237 (E_RNA)
where:
Base-Base interactions energy: -777.857
where: short stacking energy: -313.164
Base-Backbone interact. energy: 0.236
local terms energy: -325.284882
where:
bonds (distance) C4'-P energy: -64.788
bonds (distance) P-C4' energy: -67.615
flat angles C4'-P-C4' energy: -64.394
flat angles P-C4'-P energy: -46.073
tors. eta vs tors. theta energy: -82.414
Dist. restrs. and SS energy: 6.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -1131.501868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.501868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.017401 (E_RNA)
where:
Base-Base interactions energy: -789.970
where: short stacking energy: -309.997
Base-Backbone interact. energy: -0.318
local terms energy: -342.729965
where:
bonds (distance) C4'-P energy: -66.683
bonds (distance) P-C4' energy: -61.910
flat angles C4'-P-C4' energy: -70.083
flat angles P-C4'-P energy: -52.666
tors. eta vs tors. theta energy: -91.388
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: 7, replica: 2
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -972.841372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.841372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.720806 (E_RNA)
where:
Base-Base interactions energy: -701.836
where: short stacking energy: -268.486
Base-Backbone interact. energy: -0.167
local terms energy: -279.717814
where:
bonds (distance) C4'-P energy: -57.300
bonds (distance) P-C4' energy: -49.508
flat angles C4'-P-C4' energy: -57.420
flat angles P-C4'-P energy: -34.221
tors. eta vs tors. theta energy: -81.269
Dist. restrs. and SS energy: 8.879 (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: 7
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -942.185264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.185264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.892585 (E_RNA)
where:
Base-Base interactions energy: -687.881
where: short stacking energy: -271.695
Base-Backbone interact. energy: -0.520
local terms energy: -264.491166
where:
bonds (distance) C4'-P energy: -43.174
bonds (distance) P-C4' energy: -43.903
flat angles C4'-P-C4' energy: -69.350
flat angles P-C4'-P energy: -40.930
tors. eta vs tors. theta energy: -67.135
Dist. restrs. and SS energy: 10.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -921.363250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.363250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.583388 (E_RNA)
where:
Base-Base interactions energy: -671.581
where: short stacking energy: -264.653
Base-Backbone interact. energy: -0.766
local terms energy: -262.236399
where:
bonds (distance) C4'-P energy: -47.379
bonds (distance) P-C4' energy: -54.622
flat angles C4'-P-C4' energy: -50.124
flat angles P-C4'-P energy: -40.605
tors. eta vs tors. theta energy: -69.506
Dist. restrs. and SS energy: 13.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -857.319525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.319525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.724337 (E_RNA)
where:
Base-Base interactions energy: -621.005
where: short stacking energy: -247.205
Base-Backbone interact. energy: 1.149
local terms energy: -253.869259
where:
bonds (distance) C4'-P energy: -50.246
bonds (distance) P-C4' energy: -56.015
flat angles C4'-P-C4' energy: -45.918
flat angles P-C4'-P energy: -41.262
tors. eta vs tors. theta energy: -60.429
Dist. restrs. and SS energy: 16.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -1271.587601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.587601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.417635 (E_RNA)
where:
Base-Base interactions energy: -912.924
where: short stacking energy: -365.786
Base-Backbone interact. energy: 4.556
local terms energy: -364.049322
where:
bonds (distance) C4'-P energy: -61.996
bonds (distance) P-C4' energy: -65.620
flat angles C4'-P-C4' energy: -77.464
flat angles P-C4'-P energy: -59.979
tors. eta vs tors. theta energy: -98.991
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: 2, replica: 4
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -1211.267324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.267324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.834813 (E_RNA)
where:
Base-Base interactions energy: -854.204
where: short stacking energy: -339.676
Base-Backbone interact. energy: -1.917
local terms energy: -356.714072
where:
bonds (distance) C4'-P energy: -69.042
bonds (distance) P-C4' energy: -61.668
flat angles C4'-P-C4' energy: -71.405
flat angles P-C4'-P energy: -55.006
tors. eta vs tors. theta energy: -99.591
Dist. restrs. and SS energy: 1.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -1166.783814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.783814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.150865 (E_RNA)
where:
Base-Base interactions energy: -823.431
where: short stacking energy: -329.365
Base-Backbone interact. energy: -0.236
local terms energy: -350.483096
where:
bonds (distance) C4'-P energy: -55.826
bonds (distance) P-C4' energy: -67.448
flat angles C4'-P-C4' energy: -80.608
flat angles P-C4'-P energy: -50.660
tors. eta vs tors. theta energy: -95.941
Dist. restrs. and SS energy: 7.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -1142.601012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.601012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.026266 (E_RNA)
where:
Base-Base interactions energy: -801.362
where: short stacking energy: -328.619
Base-Backbone interact. energy: -0.714
local terms energy: -346.248637
where:
bonds (distance) C4'-P energy: -61.314
bonds (distance) P-C4' energy: -67.519
flat angles C4'-P-C4' energy: -77.076
flat angles P-C4'-P energy: -49.722
tors. eta vs tors. theta energy: -90.618
Dist. restrs. and SS energy: 5.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -1125.254136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.254136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.905520 (E_RNA)
where:
Base-Base interactions energy: -796.040
where: short stacking energy: -322.158
Base-Backbone interact. energy: -1.243
local terms energy: -333.622933
where:
bonds (distance) C4'-P energy: -64.779
bonds (distance) P-C4' energy: -65.517
flat angles C4'-P-C4' energy: -65.614
flat angles P-C4'-P energy: -40.409
tors. eta vs tors. theta energy: -97.302
Dist. restrs. and SS energy: 5.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -1144.590966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.590966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.335630 (E_RNA)
where:
Base-Base interactions energy: -818.241
where: short stacking energy: -342.221
Base-Backbone interact. energy: -0.323
local terms energy: -327.771248
where:
bonds (distance) C4'-P energy: -53.070
bonds (distance) P-C4' energy: -60.085
flat angles C4'-P-C4' energy: -65.203
flat angles P-C4'-P energy: -49.582
tors. eta vs tors. theta energy: -99.832
Dist. restrs. and SS energy: 1.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -990.935151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.935151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.217757 (E_RNA)
where:
Base-Base interactions energy: -703.714
where: short stacking energy: -282.332
Base-Backbone interact. energy: 1.828
local terms energy: -305.332317
where:
bonds (distance) C4'-P energy: -48.035
bonds (distance) P-C4' energy: -71.532
flat angles C4'-P-C4' energy: -57.092
flat angles P-C4'-P energy: -53.108
tors. eta vs tors. theta energy: -75.566
Dist. restrs. and SS energy: 16.283 (S_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: -993.308388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.308388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.591121 (E_RNA)
where:
Base-Base interactions energy: -709.441
where: short stacking energy: -257.061
Base-Backbone interact. energy: -1.640
local terms energy: -294.510527
where:
bonds (distance) C4'-P energy: -62.947
bonds (distance) P-C4' energy: -54.240
flat angles C4'-P-C4' energy: -70.514
flat angles P-C4'-P energy: -34.257
tors. eta vs tors. theta energy: -72.553
Dist. restrs. and SS energy: 12.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -936.834146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.834146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.426184 (E_RNA)
where:
Base-Base interactions energy: -689.860
where: short stacking energy: -265.102
Base-Backbone interact. energy: -0.371
local terms energy: -259.194768
where:
bonds (distance) C4'-P energy: -46.180
bonds (distance) P-C4' energy: -55.441
flat angles C4'-P-C4' energy: -58.081
flat angles P-C4'-P energy: -37.989
tors. eta vs tors. theta energy: -61.504
Dist. restrs. and SS energy: 12.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -903.308847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.308847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.539316 (E_RNA)
where:
Base-Base interactions energy: -660.495
where: short stacking energy: -256.347
Base-Backbone interact. energy: 3.989
local terms energy: -261.033834
where:
bonds (distance) C4'-P energy: -55.939
bonds (distance) P-C4' energy: -57.982
flat angles C4'-P-C4' energy: -50.464
flat angles P-C4'-P energy: -29.444
tors. eta vs tors. theta energy: -67.204
Dist. restrs. and SS energy: 14.230 (S_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: 46
Temperature: 0.900000
Total energy: -1279.651901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.651901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.948876 (E_RNA)
where:
Base-Base interactions energy: -883.366
where: short stacking energy: -365.127
Base-Backbone interact. energy: -0.638
local terms energy: -396.944476
where:
bonds (distance) C4'-P energy: -72.336
bonds (distance) P-C4' energy: -78.444
flat angles C4'-P-C4' energy: -83.343
flat angles P-C4'-P energy: -51.916
tors. eta vs tors. theta energy: -110.906
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: 2, replica: 4
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -1206.128021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.128021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.907335 (E_RNA)
where:
Base-Base interactions energy: -858.476
where: short stacking energy: -347.473
Base-Backbone interact. energy: -0.374
local terms energy: -349.057789
where:
bonds (distance) C4'-P energy: -71.186
bonds (distance) P-C4' energy: -69.266
flat angles C4'-P-C4' energy: -70.260
flat angles P-C4'-P energy: -45.410
tors. eta vs tors. theta energy: -92.936
Dist. restrs. and SS energy: 1.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -1196.343688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.343688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.773686 (E_RNA)
where:
Base-Base interactions energy: -847.696
where: short stacking energy: -341.266
Base-Backbone interact. energy: 0.517
local terms energy: -351.594773
where:
bonds (distance) C4'-P energy: -60.625
bonds (distance) P-C4' energy: -70.016
flat angles C4'-P-C4' energy: -75.847
flat angles P-C4'-P energy: -44.333
tors. eta vs tors. theta energy: -100.774
Dist. restrs. and SS energy: 2.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -1135.136143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.136143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.176500 (E_RNA)
where:
Base-Base interactions energy: -822.093
where: short stacking energy: -314.045
Base-Backbone interact. energy: -0.504
local terms energy: -316.580162
where:
bonds (distance) C4'-P energy: -58.638
bonds (distance) P-C4' energy: -61.102
flat angles C4'-P-C4' energy: -66.831
flat angles P-C4'-P energy: -46.172
tors. eta vs tors. theta energy: -83.837
Dist. restrs. and SS energy: 4.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -1175.524044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.524044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.488242 (E_RNA)
where:
Base-Base interactions energy: -827.610
where: short stacking energy: -342.092
Base-Backbone interact. energy: -1.405
local terms energy: -347.473668
where:
bonds (distance) C4'-P energy: -61.206
bonds (distance) P-C4' energy: -63.184
flat angles C4'-P-C4' energy: -71.285
flat angles P-C4'-P energy: -49.490
tors. eta vs tors. theta energy: -102.309
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: 6, replica: 6
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -1072.516130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.516130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.522950 (E_RNA)
where:
Base-Base interactions energy: -757.140
where: short stacking energy: -293.336
Base-Backbone interact. energy: -1.330
local terms energy: -320.053218
where:
bonds (distance) C4'-P energy: -60.052
bonds (distance) P-C4' energy: -55.547
flat angles C4'-P-C4' energy: -70.067
flat angles P-C4'-P energy: -48.604
tors. eta vs tors. theta energy: -85.783
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: 7, replica: 1
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -1028.519899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.519899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.120169 (E_RNA)
where:
Base-Base interactions energy: -736.557
where: short stacking energy: -282.234
Base-Backbone interact. energy: -0.574
local terms energy: -298.989609
where:
bonds (distance) C4'-P energy: -56.036
bonds (distance) P-C4' energy: -65.209
flat angles C4'-P-C4' energy: -61.382
flat angles P-C4'-P energy: -38.577
tors. eta vs tors. theta energy: -77.786
Dist. restrs. and SS energy: 7.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -953.223831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.223831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.105861 (E_RNA)
where:
Base-Base interactions energy: -677.004
where: short stacking energy: -264.175
Base-Backbone interact. energy: 1.573
local terms energy: -289.675053
where:
bonds (distance) C4'-P energy: -56.779
bonds (distance) P-C4' energy: -57.639
flat angles C4'-P-C4' energy: -59.989
flat angles P-C4'-P energy: -34.297
tors. eta vs tors. theta energy: -80.970
Dist. restrs. and SS energy: 11.882 (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: 7
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -951.950223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.950223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.057204 (E_RNA)
where:
Base-Base interactions energy: -691.923
where: short stacking energy: -227.708
Base-Backbone interact. energy: 0.120
local terms energy: -265.253828
where:
bonds (distance) C4'-P energy: -46.612
bonds (distance) P-C4' energy: -61.164
flat angles C4'-P-C4' energy: -54.511
flat angles P-C4'-P energy: -45.502
tors. eta vs tors. theta energy: -57.466
Dist. restrs. and SS energy: 5.107 (S_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: 46
Temperature: 1.350000
Total energy: -911.482463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.482463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.431397 (E_RNA)
where:
Base-Base interactions energy: -659.397
where: short stacking energy: -267.882
Base-Backbone interact. energy: 0.931
local terms energy: -274.965416
where:
bonds (distance) C4'-P energy: -44.131
bonds (distance) P-C4' energy: -57.928
flat angles C4'-P-C4' energy: -59.381
flat angles P-C4'-P energy: -43.899
tors. eta vs tors. theta energy: -69.626
Dist. restrs. and SS energy: 21.949 (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: 5
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -1268.950300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.950300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.026421 (E_RNA)
where:
Base-Base interactions energy: -893.173
where: short stacking energy: -363.042
Base-Backbone interact. energy: -0.009
local terms energy: -376.845114
where:
bonds (distance) C4'-P energy: -69.616
bonds (distance) P-C4' energy: -62.058
flat angles C4'-P-C4' energy: -87.904
flat angles P-C4'-P energy: -52.108
tors. eta vs tors. theta energy: -105.159
Dist. restrs. and SS energy: 1.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -1229.476727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.476727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.714387 (E_RNA)
where:
Base-Base interactions energy: -871.359
where: short stacking energy: -353.864
Base-Backbone interact. energy: 0.822
local terms energy: -361.177181
where:
bonds (distance) C4'-P energy: -68.878
bonds (distance) P-C4' energy: -61.984
flat angles C4'-P-C4' energy: -77.152
flat angles P-C4'-P energy: -56.304
tors. eta vs tors. theta energy: -96.859
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: 3, replica: 10
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -1200.539582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.539582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.135598 (E_RNA)
where:
Base-Base interactions energy: -839.470
where: short stacking energy: -341.485
Base-Backbone interact. energy: -0.609
local terms energy: -363.056981
where:
bonds (distance) C4'-P energy: -62.851
bonds (distance) P-C4' energy: -66.649
flat angles C4'-P-C4' energy: -74.689
flat angles P-C4'-P energy: -57.868
tors. eta vs tors. theta energy: -101.001
Dist. restrs. and SS energy: 2.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -1182.769792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.769792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.129446 (E_RNA)
where:
Base-Base interactions energy: -848.557
where: short stacking energy: -335.986
Base-Backbone interact. energy: -1.290
local terms energy: -334.282300
where:
bonds (distance) C4'-P energy: -47.879
bonds (distance) P-C4' energy: -66.963
flat angles C4'-P-C4' energy: -68.718
flat angles P-C4'-P energy: -53.501
tors. eta vs tors. theta energy: -97.221
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: 5, replica: 3
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -1105.350539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.350539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.268959 (E_RNA)
where:
Base-Base interactions energy: -788.073
where: short stacking energy: -310.726
Base-Backbone interact. energy: 0.892
local terms energy: -322.088017
where:
bonds (distance) C4'-P energy: -61.138
bonds (distance) P-C4' energy: -57.962
flat angles C4'-P-C4' energy: -75.993
flat angles P-C4'-P energy: -42.782
tors. eta vs tors. theta energy: -84.212
Dist. restrs. and SS energy: 3.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -1075.941210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.941210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.853206 (E_RNA)
where:
Base-Base interactions energy: -779.776
where: short stacking energy: -306.914
Base-Backbone interact. energy: 0.597
local terms energy: -300.674082
where:
bonds (distance) C4'-P energy: -56.835
bonds (distance) P-C4' energy: -45.981
flat angles C4'-P-C4' energy: -72.927
flat angles P-C4'-P energy: -42.767
tors. eta vs tors. theta energy: -82.163
Dist. restrs. and SS energy: 3.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -1012.067753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.067753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.113130 (E_RNA)
where:
Base-Base interactions energy: -721.536
where: short stacking energy: -282.392
Base-Backbone interact. energy: -1.287
local terms energy: -299.290028
where:
bonds (distance) C4'-P energy: -50.536
bonds (distance) P-C4' energy: -51.606
flat angles C4'-P-C4' energy: -67.403
flat angles P-C4'-P energy: -52.171
tors. eta vs tors. theta energy: -77.574
Dist. restrs. and SS energy: 10.045 (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: 47
Temperature: 1.250000
Total energy: -947.235899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.235899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.081932 (E_RNA)
where:
Base-Base interactions energy: -674.336
where: short stacking energy: -260.653
Base-Backbone interact. energy: -0.534
local terms energy: -280.212241
where:
bonds (distance) C4'-P energy: -46.800
bonds (distance) P-C4' energy: -52.938
flat angles C4'-P-C4' energy: -66.549
flat angles P-C4'-P energy: -43.320
tors. eta vs tors. theta energy: -70.606
Dist. restrs. and SS energy: 7.846 (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: 2
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -888.539545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.539545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.871453 (E_RNA)
where:
Base-Base interactions energy: -626.033
where: short stacking energy: -235.961
Base-Backbone interact. energy: 0.882
local terms energy: -273.720491
where:
bonds (distance) C4'-P energy: -52.414
bonds (distance) P-C4' energy: -46.785
flat angles C4'-P-C4' energy: -53.743
flat angles P-C4'-P energy: -49.776
tors. eta vs tors. theta energy: -71.003
Dist. restrs. and SS energy: 10.332 (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: 9
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -887.497991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.497991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.992120 (E_RNA)
where:
Base-Base interactions energy: -633.876
where: short stacking energy: -240.681
Base-Backbone interact. energy: 1.583
local terms energy: -269.699379
where:
bonds (distance) C4'-P energy: -52.726
bonds (distance) P-C4' energy: -52.065
flat angles C4'-P-C4' energy: -51.497
flat angles P-C4'-P energy: -45.050
tors. eta vs tors. theta energy: -68.362
Dist. restrs. and SS energy: 14.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -1288.720429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.720429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.754939 (E_RNA)
where:
Base-Base interactions energy: -909.850
where: short stacking energy: -367.846
Base-Backbone interact. energy: 0.026
local terms energy: -380.235914
where:
bonds (distance) C4'-P energy: -71.482
bonds (distance) P-C4' energy: -67.662
flat angles C4'-P-C4' energy: -78.735
flat angles P-C4'-P energy: -57.850
tors. eta vs tors. theta energy: -104.507
Dist. restrs. and SS energy: 1.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -1213.237001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.237001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.066556 (E_RNA)
where:
Base-Base interactions energy: -856.736
where: short stacking energy: -342.710
Base-Backbone interact. energy: -0.507
local terms energy: -357.823077
where:
bonds (distance) C4'-P energy: -61.015
bonds (distance) P-C4' energy: -69.617
flat angles C4'-P-C4' energy: -72.851
flat angles P-C4'-P energy: -51.602
tors. eta vs tors. theta energy: -102.739
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: 3, replica: 8
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -1232.944262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.944262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.066530 (E_RNA)
where:
Base-Base interactions energy: -872.410
where: short stacking energy: -359.423
Base-Backbone interact. energy: -0.802
local terms energy: -360.854734
where:
bonds (distance) C4'-P energy: -56.669
bonds (distance) P-C4' energy: -67.557
flat angles C4'-P-C4' energy: -70.285
flat angles P-C4'-P energy: -54.127
tors. eta vs tors. theta energy: -112.216
Dist. restrs. and SS energy: 1.122 (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: 10
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -1145.049171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.049171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.555616 (E_RNA)
where:
Base-Base interactions energy: -816.568
where: short stacking energy: -325.120
Base-Backbone interact. energy: -0.220
local terms energy: -329.768005
where:
bonds (distance) C4'-P energy: -58.554
bonds (distance) P-C4' energy: -53.706
flat angles C4'-P-C4' energy: -69.359
flat angles P-C4'-P energy: -53.111
tors. eta vs tors. theta energy: -95.037
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: 48
Temperature: 1.100000
Total energy: -1076.259934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.259934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.982815 (E_RNA)
where:
Base-Base interactions energy: -770.128
where: short stacking energy: -309.863
Base-Backbone interact. energy: -1.055
local terms energy: -310.799057
where:
bonds (distance) C4'-P energy: -63.186
bonds (distance) P-C4' energy: -51.408
flat angles C4'-P-C4' energy: -61.682
flat angles P-C4'-P energy: -43.813
tors. eta vs tors. theta energy: -90.710
Dist. restrs. and SS energy: 5.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -1066.407909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.407909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.401822 (E_RNA)
where:
Base-Base interactions energy: -767.348
where: short stacking energy: -298.465
Base-Backbone interact. energy: 5.666
local terms energy: -308.720239
where:
bonds (distance) C4'-P energy: -55.122
bonds (distance) P-C4' energy: -62.056
flat angles C4'-P-C4' energy: -69.644
flat angles P-C4'-P energy: -42.355
tors. eta vs tors. theta energy: -79.542
Dist. restrs. and SS energy: 3.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -990.048908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.048908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.894664 (E_RNA)
where:
Base-Base interactions energy: -725.475
where: short stacking energy: -281.885
Base-Backbone interact. energy: 6.486
local terms energy: -281.905394
where:
bonds (distance) C4'-P energy: -58.815
bonds (distance) P-C4' energy: -55.252
flat angles C4'-P-C4' energy: -59.593
flat angles P-C4'-P energy: -37.480
tors. eta vs tors. theta energy: -70.765
Dist. restrs. and SS energy: 10.846 (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: 1
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -962.726938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.726938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.601858 (E_RNA)
where:
Base-Base interactions energy: -694.675
where: short stacking energy: -270.712
Base-Backbone interact. energy: -1.500
local terms energy: -283.426395
where:
bonds (distance) C4'-P energy: -57.060
bonds (distance) P-C4' energy: -47.266
flat angles C4'-P-C4' energy: -60.841
flat angles P-C4'-P energy: -42.438
tors. eta vs tors. theta energy: -75.821
Dist. restrs. and SS energy: 16.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -887.627429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.627429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.386480 (E_RNA)
where:
Base-Base interactions energy: -642.212
where: short stacking energy: -230.115
Base-Backbone interact. energy: -0.447
local terms energy: -252.727638
where:
bonds (distance) C4'-P energy: -46.414
bonds (distance) P-C4' energy: -49.825
flat angles C4'-P-C4' energy: -58.812
flat angles P-C4'-P energy: -41.558
tors. eta vs tors. theta energy: -56.120
Dist. restrs. and SS energy: 7.759 (S_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: 48
Temperature: 1.350000
Total energy: -877.636733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.636733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.232018 (E_RNA)
where:
Base-Base interactions energy: -638.948
where: short stacking energy: -243.125
Base-Backbone interact. energy: -1.135
local terms energy: -252.514900
where:
bonds (distance) C4'-P energy: -52.647
bonds (distance) P-C4' energy: -56.283
flat angles C4'-P-C4' energy: -51.651
flat angles P-C4'-P energy: -23.607
tors. eta vs tors. theta energy: -68.328
Dist. restrs. and SS energy: 13.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -1286.328934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.328934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.507332 (E_RNA)
where:
Base-Base interactions energy: -908.031
where: short stacking energy: -380.558
Base-Backbone interact. energy: 3.028
local terms energy: -382.625612
where:
bonds (distance) C4'-P energy: -61.419
bonds (distance) P-C4' energy: -73.518
flat angles C4'-P-C4' energy: -77.247
flat angles P-C4'-P energy: -59.741
tors. eta vs tors. theta energy: -110.701
Dist. restrs. and SS energy: 1.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -1243.834310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.834310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.861604 (E_RNA)
where:
Base-Base interactions energy: -884.198
where: short stacking energy: -344.990
Base-Backbone interact. energy: -0.997
local terms energy: -359.665880
where:
bonds (distance) C4'-P energy: -63.190
bonds (distance) P-C4' energy: -63.296
flat angles C4'-P-C4' energy: -68.470
flat angles P-C4'-P energy: -60.527
tors. eta vs tors. theta energy: -104.183
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: 3, replica: 4
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -1189.753827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.753827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.304843 (E_RNA)
where:
Base-Base interactions energy: -835.731
where: short stacking energy: -335.640
Base-Backbone interact. energy: -0.644
local terms energy: -355.929406
where:
bonds (distance) C4'-P energy: -57.814
bonds (distance) P-C4' energy: -69.157
flat angles C4'-P-C4' energy: -80.161
flat angles P-C4'-P energy: -53.976
tors. eta vs tors. theta energy: -94.820
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: 4, replica: 10
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -1155.728552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.728552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.310924 (E_RNA)
where:
Base-Base interactions energy: -825.298
where: short stacking energy: -341.437
Base-Backbone interact. energy: -0.647
local terms energy: -334.365627
where:
bonds (distance) C4'-P energy: -54.825
bonds (distance) P-C4' energy: -60.530
flat angles C4'-P-C4' energy: -71.888
flat angles P-C4'-P energy: -43.243
tors. eta vs tors. theta energy: -103.880
Dist. restrs. and SS energy: 4.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -1074.339178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.339178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.704871 (E_RNA)
where:
Base-Base interactions energy: -749.216
where: short stacking energy: -286.888
Base-Backbone interact. energy: -0.557
local terms energy: -327.931438
where:
bonds (distance) C4'-P energy: -58.689
bonds (distance) P-C4' energy: -54.418
flat angles C4'-P-C4' energy: -74.456
flat angles P-C4'-P energy: -51.896
tors. eta vs tors. theta energy: -88.473
Dist. restrs. and SS energy: 3.366 (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: 6
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -1096.933937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.933937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.242941 (E_RNA)
where:
Base-Base interactions energy: -786.249
where: short stacking energy: -322.168
Base-Backbone interact. energy: 1.721
local terms energy: -319.715126
where:
bonds (distance) C4'-P energy: -47.536
bonds (distance) P-C4' energy: -66.362
flat angles C4'-P-C4' energy: -72.385
flat angles P-C4'-P energy: -46.034
tors. eta vs tors. theta energy: -87.398
Dist. restrs. and SS energy: 7.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -974.009977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.009977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.843777 (E_RNA)
where:
Base-Base interactions energy: -707.069
where: short stacking energy: -277.644
Base-Backbone interact. energy: 0.486
local terms energy: -276.260621
where:
bonds (distance) C4'-P energy: -57.342
bonds (distance) P-C4' energy: -58.033
flat angles C4'-P-C4' energy: -55.424
flat angles P-C4'-P energy: -37.853
tors. eta vs tors. theta energy: -67.609
Dist. restrs. and SS energy: 8.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -974.311129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.311129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.937835 (E_RNA)
where:
Base-Base interactions energy: -685.705
where: short stacking energy: -267.731
Base-Backbone interact. energy: -0.603
local terms energy: -294.630197
where:
bonds (distance) C4'-P energy: -63.869
bonds (distance) P-C4' energy: -62.206
flat angles C4'-P-C4' energy: -65.800
flat angles P-C4'-P energy: -32.188
tors. eta vs tors. theta energy: -70.567
Dist. restrs. and SS energy: 6.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -930.061693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.061693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.311022 (E_RNA)
where:
Base-Base interactions energy: -664.333
where: short stacking energy: -247.183
Base-Backbone interact. energy: 1.211
local terms energy: -274.189192
where:
bonds (distance) C4'-P energy: -51.470
bonds (distance) P-C4' energy: -55.545
flat angles C4'-P-C4' energy: -60.412
flat angles P-C4'-P energy: -41.811
tors. eta vs tors. theta energy: -64.952
Dist. restrs. and SS energy: 7.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -905.514594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.514594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.837958 (E_RNA)
where:
Base-Base interactions energy: -639.466
where: short stacking energy: -253.048
Base-Backbone interact. energy: 0.484
local terms energy: -284.642130
where:
bonds (distance) C4'-P energy: -58.056
bonds (distance) P-C4' energy: -52.878
flat angles C4'-P-C4' energy: -59.780
flat angles P-C4'-P energy: -34.744
tors. eta vs tors. theta energy: -79.185
Dist. restrs. and SS energy: 17.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -1277.838887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.838887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.483262 (E_RNA)
where:
Base-Base interactions energy: -896.840
where: short stacking energy: -369.137
Base-Backbone interact. energy: -0.509
local terms energy: -381.134835
where:
bonds (distance) C4'-P energy: -63.325
bonds (distance) P-C4' energy: -66.659
flat angles C4'-P-C4' energy: -77.226
flat angles P-C4'-P energy: -56.583
tors. eta vs tors. theta energy: -117.342
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: 2, replica: 5
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -1254.919334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.919334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.481323 (E_RNA)
where:
Base-Base interactions energy: -891.011
where: short stacking energy: -358.009
Base-Backbone interact. energy: -0.838
local terms energy: -363.631547
where:
bonds (distance) C4'-P energy: -63.169
bonds (distance) P-C4' energy: -78.253
flat angles C4'-P-C4' energy: -69.478
flat angles P-C4'-P energy: -45.543
tors. eta vs tors. theta energy: -107.189
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: 3, replica: 4
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -1170.394354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.394354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.132908 (E_RNA)
where:
Base-Base interactions energy: -833.024
where: short stacking energy: -339.342
Base-Backbone interact. energy: -0.191
local terms energy: -340.918672
where:
bonds (distance) C4'-P energy: -60.492
bonds (distance) P-C4' energy: -57.082
flat angles C4'-P-C4' energy: -75.886
flat angles P-C4'-P energy: -49.726
tors. eta vs tors. theta energy: -97.733
Dist. restrs. and SS energy: 3.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -1141.723997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.723997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.475664 (E_RNA)
where:
Base-Base interactions energy: -808.620
where: short stacking energy: -328.227
Base-Backbone interact. energy: -1.025
local terms energy: -336.830445
where:
bonds (distance) C4'-P energy: -61.163
bonds (distance) P-C4' energy: -67.026
flat angles C4'-P-C4' energy: -73.588
flat angles P-C4'-P energy: -37.782
tors. eta vs tors. theta energy: -97.271
Dist. restrs. and SS energy: 4.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -1127.070300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.070300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.395575 (E_RNA)
where:
Base-Base interactions energy: -819.503
where: short stacking energy: -323.950
Base-Backbone interact. energy: 0.858
local terms energy: -311.750234
where:
bonds (distance) C4'-P energy: -55.305
bonds (distance) P-C4' energy: -64.802
flat angles C4'-P-C4' energy: -64.087
flat angles P-C4'-P energy: -43.061
tors. eta vs tors. theta energy: -84.495
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: 6, replica: 3
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -1022.981678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.981678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.652921 (E_RNA)
where:
Base-Base interactions energy: -737.562
where: short stacking energy: -278.012
Base-Backbone interact. energy: -1.208
local terms energy: -288.882897
where:
bonds (distance) C4'-P energy: -58.296
bonds (distance) P-C4' energy: -62.309
flat angles C4'-P-C4' energy: -57.802
flat angles P-C4'-P energy: -34.671
tors. eta vs tors. theta energy: -75.804
Dist. restrs. and SS energy: 4.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -966.839169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.839169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.295849 (E_RNA)
where:
Base-Base interactions energy: -694.150
where: short stacking energy: -277.477
Base-Backbone interact. energy: -1.783
local terms energy: -280.362610
where:
bonds (distance) C4'-P energy: -44.744
bonds (distance) P-C4' energy: -63.499
flat angles C4'-P-C4' energy: -60.674
flat angles P-C4'-P energy: -46.960
tors. eta vs tors. theta energy: -64.485
Dist. restrs. and SS energy: 9.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -978.623970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.623970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.275308 (E_RNA)
where:
Base-Base interactions energy: -698.551
where: short stacking energy: -255.371
Base-Backbone interact. energy: -1.578
local terms energy: -283.147112
where:
bonds (distance) C4'-P energy: -44.722
bonds (distance) P-C4' energy: -59.460
flat angles C4'-P-C4' energy: -62.647
flat angles P-C4'-P energy: -40.201
tors. eta vs tors. theta energy: -76.118
Dist. restrs. and SS energy: 4.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -953.187975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.187975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.177567 (E_RNA)
where:
Base-Base interactions energy: -673.839
where: short stacking energy: -253.362
Base-Backbone interact. energy: -2.190
local terms energy: -291.117230
where:
bonds (distance) C4'-P energy: -60.550
bonds (distance) P-C4' energy: -57.360
flat angles C4'-P-C4' energy: -69.054
flat angles P-C4'-P energy: -29.723
tors. eta vs tors. theta energy: -74.429
Dist. restrs. and SS energy: 12.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -909.420095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.420095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.020316 (E_RNA)
where:
Base-Base interactions energy: -645.912
where: short stacking energy: -255.202
Base-Backbone interact. energy: -0.055
local terms energy: -272.053789
where:
bonds (distance) C4'-P energy: -58.898
bonds (distance) P-C4' energy: -41.426
flat angles C4'-P-C4' energy: -54.457
flat angles P-C4'-P energy: -40.471
tors. eta vs tors. theta energy: -76.802
Dist. restrs. and SS energy: 8.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -1278.493063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.493063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.151755 (E_RNA)
where:
Base-Base interactions energy: -902.548
where: short stacking energy: -386.044
Base-Backbone interact. energy: -0.515
local terms energy: -376.088866
where:
bonds (distance) C4'-P energy: -66.752
bonds (distance) P-C4' energy: -67.434
flat angles C4'-P-C4' energy: -72.030
flat angles P-C4'-P energy: -54.661
tors. eta vs tors. theta energy: -115.211
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: 2, replica: 5
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -1247.897714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.897714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.112257 (E_RNA)
where:
Base-Base interactions energy: -899.610
where: short stacking energy: -363.810
Base-Backbone interact. energy: -0.378
local terms energy: -349.173972
where:
bonds (distance) C4'-P energy: -59.460
bonds (distance) P-C4' energy: -56.256
flat angles C4'-P-C4' energy: -81.229
flat angles P-C4'-P energy: -50.074
tors. eta vs tors. theta energy: -102.154
Dist. restrs. and SS energy: 1.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -1195.877738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.877738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.928216 (E_RNA)
where:
Base-Base interactions energy: -838.326
where: short stacking energy: -347.608
Base-Backbone interact. energy: -0.484
local terms energy: -361.117550
where:
bonds (distance) C4'-P energy: -71.578
bonds (distance) P-C4' energy: -64.905
flat angles C4'-P-C4' energy: -72.658
flat angles P-C4'-P energy: -50.293
tors. eta vs tors. theta energy: -101.683
Dist. restrs. and SS energy: 4.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -1160.095788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.095788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.645884 (E_RNA)
where:
Base-Base interactions energy: -826.958
where: short stacking energy: -330.930
Base-Backbone interact. energy: -0.972
local terms energy: -333.716108
where:
bonds (distance) C4'-P energy: -57.561
bonds (distance) P-C4' energy: -64.530
flat angles C4'-P-C4' energy: -69.443
flat angles P-C4'-P energy: -47.259
tors. eta vs tors. theta energy: -94.923
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: 5, replica: 6
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -1122.983797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.983797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.652019 (E_RNA)
where:
Base-Base interactions energy: -807.213
where: short stacking energy: -325.466
Base-Backbone interact. energy: -0.028
local terms energy: -320.410201
where:
bonds (distance) C4'-P energy: -53.915
bonds (distance) P-C4' energy: -58.624
flat angles C4'-P-C4' energy: -74.935
flat angles P-C4'-P energy: -41.034
tors. eta vs tors. theta energy: -91.902
Dist. restrs. and SS energy: 4.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -1058.366086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.366086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.667599 (E_RNA)
where:
Base-Base interactions energy: -746.201
where: short stacking energy: -288.766
Base-Backbone interact. energy: -0.885
local terms energy: -320.582128
where:
bonds (distance) C4'-P energy: -59.904
bonds (distance) P-C4' energy: -62.531
flat angles C4'-P-C4' energy: -67.612
flat angles P-C4'-P energy: -44.929
tors. eta vs tors. theta energy: -85.606
Dist. restrs. and SS energy: 9.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -976.651718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.651718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.098237 (E_RNA)
where:
Base-Base interactions energy: -696.112
where: short stacking energy: -263.742
Base-Backbone interact. energy: 0.392
local terms energy: -287.378169
where:
bonds (distance) C4'-P energy: -52.348
bonds (distance) P-C4' energy: -62.095
flat angles C4'-P-C4' energy: -64.604
flat angles P-C4'-P energy: -48.648
tors. eta vs tors. theta energy: -59.684
Dist. restrs. and SS energy: 6.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -979.263033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.263033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.417502 (E_RNA)
where:
Base-Base interactions energy: -698.426
where: short stacking energy: -277.772
Base-Backbone interact. energy: 0.729
local terms energy: -290.720599
where:
bonds (distance) C4'-P energy: -50.067
bonds (distance) P-C4' energy: -61.947
flat angles C4'-P-C4' energy: -65.303
flat angles P-C4'-P energy: -27.059
tors. eta vs tors. theta energy: -86.344
Dist. restrs. and SS energy: 9.154 (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: 51
Temperature: 1.300000
Total energy: -937.052625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.052625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.624620 (E_RNA)
where:
Base-Base interactions energy: -690.070
where: short stacking energy: -272.686
Base-Backbone interact. energy: 0.479
local terms energy: -255.033658
where:
bonds (distance) C4'-P energy: -51.203
bonds (distance) P-C4' energy: -49.603
flat angles C4'-P-C4' energy: -51.521
flat angles P-C4'-P energy: -28.601
tors. eta vs tors. theta energy: -74.106
Dist. restrs. and SS energy: 7.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -891.238572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.238572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.029152 (E_RNA)
where:
Base-Base interactions energy: -641.711
where: short stacking energy: -233.108
Base-Backbone interact. energy: -0.771
local terms energy: -257.547225
where:
bonds (distance) C4'-P energy: -54.867
bonds (distance) P-C4' energy: -58.931
flat angles C4'-P-C4' energy: -48.589
flat angles P-C4'-P energy: -30.282
tors. eta vs tors. theta energy: -64.879
Dist. restrs. and SS energy: 8.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -1267.719197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.719197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.955748 (E_RNA)
where:
Base-Base interactions energy: -906.479
where: short stacking energy: -371.110
Base-Backbone interact. energy: 0.029
local terms energy: -362.505808
where:
bonds (distance) C4'-P energy: -59.211
bonds (distance) P-C4' energy: -62.172
flat angles C4'-P-C4' energy: -76.806
flat angles P-C4'-P energy: -59.299
tors. eta vs tors. theta energy: -105.018
Dist. restrs. and SS energy: 1.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -1266.801755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.801755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.010624 (E_RNA)
where:
Base-Base interactions energy: -902.841
where: short stacking energy: -377.614
Base-Backbone interact. energy: -0.228
local terms energy: -364.942457
where:
bonds (distance) C4'-P energy: -58.729
bonds (distance) P-C4' energy: -52.496
flat angles C4'-P-C4' energy: -79.539
flat angles P-C4'-P energy: -65.200
tors. eta vs tors. theta energy: -108.979
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: 3, replica: 10
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -1187.571470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.571470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.324480 (E_RNA)
where:
Base-Base interactions energy: -839.416
where: short stacking energy: -345.325
Base-Backbone interact. energy: 0.458
local terms energy: -350.366393
where:
bonds (distance) C4'-P energy: -65.090
bonds (distance) P-C4' energy: -53.833
flat angles C4'-P-C4' energy: -68.127
flat angles P-C4'-P energy: -60.587
tors. eta vs tors. theta energy: -102.729
Dist. restrs. and SS energy: 1.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -1170.458100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.458100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.016220 (E_RNA)
where:
Base-Base interactions energy: -824.707
where: short stacking energy: -321.558
Base-Backbone interact. energy: 0.150
local terms energy: -350.459537
where:
bonds (distance) C4'-P energy: -71.991
bonds (distance) P-C4' energy: -64.202
flat angles C4'-P-C4' energy: -71.897
flat angles P-C4'-P energy: -51.623
tors. eta vs tors. theta energy: -90.747
Dist. restrs. and SS energy: 4.558 (S_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: -1143.048999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.048999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.752398 (E_RNA)
where:
Base-Base interactions energy: -810.007
where: short stacking energy: -328.905
Base-Backbone interact. energy: -1.081
local terms energy: -341.664863
where:
bonds (distance) C4'-P energy: -58.574
bonds (distance) P-C4' energy: -71.607
flat angles C4'-P-C4' energy: -77.567
flat angles P-C4'-P energy: -45.758
tors. eta vs tors. theta energy: -88.159
Dist. restrs. and SS energy: 9.703 (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: 3
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -1049.465188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.465188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.929422 (E_RNA)
where:
Base-Base interactions energy: -755.451
where: short stacking energy: -299.416
Base-Backbone interact. energy: -0.818
local terms energy: -303.660164
where:
bonds (distance) C4'-P energy: -65.648
bonds (distance) P-C4' energy: -57.971
flat angles C4'-P-C4' energy: -60.411
flat angles P-C4'-P energy: -39.374
tors. eta vs tors. theta energy: -80.256
Dist. restrs. and SS energy: 10.464 (S_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: 52
Temperature: 1.200000
Total energy: -968.536112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.536112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.661946 (E_RNA)
where:
Base-Base interactions energy: -696.350
where: short stacking energy: -268.065
Base-Backbone interact. energy: 1.590
local terms energy: -277.901408
where:
bonds (distance) C4'-P energy: -45.927
bonds (distance) P-C4' energy: -57.908
flat angles C4'-P-C4' energy: -67.147
flat angles P-C4'-P energy: -32.919
tors. eta vs tors. theta energy: -74.000
Dist. restrs. and SS energy: 4.126 (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: 9
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -969.738535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.738535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.438493 (E_RNA)
where:
Base-Base interactions energy: -698.682
where: short stacking energy: -258.015
Base-Backbone interact. energy: 1.111
local terms energy: -276.867342
where:
bonds (distance) C4'-P energy: -49.236
bonds (distance) P-C4' energy: -56.633
flat angles C4'-P-C4' energy: -66.482
flat angles P-C4'-P energy: -34.171
tors. eta vs tors. theta energy: -70.345
Dist. restrs. and SS energy: 4.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -899.036918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.036918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.469516 (E_RNA)
where:
Base-Base interactions energy: -631.592
where: short stacking energy: -253.016
Base-Backbone interact. energy: 1.221
local terms energy: -282.098928
where:
bonds (distance) C4'-P energy: -55.547
bonds (distance) P-C4' energy: -65.372
flat angles C4'-P-C4' energy: -63.430
flat angles P-C4'-P energy: -31.237
tors. eta vs tors. theta energy: -66.513
Dist. restrs. and SS energy: 13.433 (S_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: 52
Temperature: 1.350000
Total energy: -864.468384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.468384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.354962 (E_RNA)
where:
Base-Base interactions energy: -611.430
where: short stacking energy: -249.288
Base-Backbone interact. energy: 0.938
local terms energy: -272.862782
where:
bonds (distance) C4'-P energy: -54.736
bonds (distance) P-C4' energy: -60.228
flat angles C4'-P-C4' energy: -54.114
flat angles P-C4'-P energy: -37.584
tors. eta vs tors. theta energy: -66.201
Dist. restrs. and SS energy: 18.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -1264.835013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.835013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.849794 (E_RNA)
where:
Base-Base interactions energy: -908.750
where: short stacking energy: -378.322
Base-Backbone interact. energy: 1.346
local terms energy: -359.445750
where:
bonds (distance) C4'-P energy: -65.356
bonds (distance) P-C4' energy: -57.299
flat angles C4'-P-C4' energy: -75.939
flat angles P-C4'-P energy: -60.632
tors. eta vs tors. theta energy: -100.219
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: 2, replica: 8
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -1268.349374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.349374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.921838 (E_RNA)
where:
Base-Base interactions energy: -891.323
where: short stacking energy: -374.164
Base-Backbone interact. energy: -0.035
local terms energy: -377.563287
where:
bonds (distance) C4'-P energy: -61.102
bonds (distance) P-C4' energy: -59.008
flat angles C4'-P-C4' energy: -82.206
flat angles P-C4'-P energy: -55.518
tors. eta vs tors. theta energy: -119.729
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: 3, replica: 10
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -1193.947696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.947696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.520759 (E_RNA)
where:
Base-Base interactions energy: -841.276
where: short stacking energy: -345.913
Base-Backbone interact. energy: -0.385
local terms energy: -354.860118
where:
bonds (distance) C4'-P energy: -72.069
bonds (distance) P-C4' energy: -54.476
flat angles C4'-P-C4' energy: -76.880
flat angles P-C4'-P energy: -52.577
tors. eta vs tors. theta energy: -98.857
Dist. restrs. and SS energy: 2.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -1134.149271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.149271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.231979 (E_RNA)
where:
Base-Base interactions energy: -823.031
where: short stacking energy: -330.202
Base-Backbone interact. energy: 0.621
local terms energy: -317.821764
where:
bonds (distance) C4'-P energy: -63.968
bonds (distance) P-C4' energy: -51.259
flat angles C4'-P-C4' energy: -66.296
flat angles P-C4'-P energy: -53.018
tors. eta vs tors. theta energy: -83.281
Dist. restrs. and SS energy: 6.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -1144.917626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.917626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.956133 (E_RNA)
where:
Base-Base interactions energy: -820.090
where: short stacking energy: -315.039
Base-Backbone interact. energy: -0.359
local terms energy: -332.506838
where:
bonds (distance) C4'-P energy: -62.341
bonds (distance) P-C4' energy: -59.722
flat angles C4'-P-C4' energy: -69.642
flat angles P-C4'-P energy: -56.076
tors. eta vs tors. theta energy: -84.725
Dist. restrs. and SS energy: 8.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -1010.576434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.576434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.022356 (E_RNA)
where:
Base-Base interactions energy: -741.535
where: short stacking energy: -310.329
Base-Backbone interact. energy: -0.316
local terms energy: -281.170821
where:
bonds (distance) C4'-P energy: -59.779
bonds (distance) P-C4' energy: -50.511
flat angles C4'-P-C4' energy: -52.307
flat angles P-C4'-P energy: -35.740
tors. eta vs tors. theta energy: -82.833
Dist. restrs. and SS energy: 12.446 (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: 7
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -1012.263398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.263398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.032710 (E_RNA)
where:
Base-Base interactions energy: -738.423
where: short stacking energy: -261.455
Base-Backbone interact. energy: -0.879
local terms energy: -277.730911
where:
bonds (distance) C4'-P energy: -48.421
bonds (distance) P-C4' energy: -61.148
flat angles C4'-P-C4' energy: -62.135
flat angles P-C4'-P energy: -39.240
tors. eta vs tors. theta energy: -66.788
Dist. restrs. and SS energy: 4.769 (S_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: 53
Temperature: 1.250000
Total energy: -915.611192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.611192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.145573 (E_RNA)
where:
Base-Base interactions energy: -685.793
where: short stacking energy: -242.011
Base-Backbone interact. energy: 0.046
local terms energy: -239.398196
where:
bonds (distance) C4'-P energy: -54.853
bonds (distance) P-C4' energy: -38.484
flat angles C4'-P-C4' energy: -53.423
flat angles P-C4'-P energy: -37.775
tors. eta vs tors. theta energy: -54.863
Dist. restrs. and SS energy: 9.534 (S_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: 53
Temperature: 1.300000
Total energy: -948.795086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.795086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.914207 (E_RNA)
where:
Base-Base interactions energy: -678.556
where: short stacking energy: -267.059
Base-Backbone interact. energy: -0.107
local terms energy: -282.251594
where:
bonds (distance) C4'-P energy: -64.366
bonds (distance) P-C4' energy: -50.757
flat angles C4'-P-C4' energy: -54.334
flat angles P-C4'-P energy: -39.332
tors. eta vs tors. theta energy: -73.462
Dist. restrs. and SS energy: 12.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -880.511438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.511438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.804293 (E_RNA)
where:
Base-Base interactions energy: -632.572
where: short stacking energy: -245.933
Base-Backbone interact. energy: 2.190
local terms energy: -258.422756
where:
bonds (distance) C4'-P energy: -47.401
bonds (distance) P-C4' energy: -56.334
flat angles C4'-P-C4' energy: -61.344
flat angles P-C4'-P energy: -31.731
tors. eta vs tors. theta energy: -61.612
Dist. restrs. and SS energy: 8.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -1290.112516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.112516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.651640 (E_RNA)
where:
Base-Base interactions energy: -909.297
where: short stacking energy: -388.384
Base-Backbone interact. energy: -1.325
local terms energy: -380.029235
where:
bonds (distance) C4'-P energy: -68.779
bonds (distance) P-C4' energy: -65.008
flat angles C4'-P-C4' energy: -74.928
flat angles P-C4'-P energy: -54.519
tors. eta vs tors. theta energy: -116.796
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: 5
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -1242.169879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.169879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.392609 (E_RNA)
where:
Base-Base interactions energy: -887.531
where: short stacking energy: -351.720
Base-Backbone interact. energy: 0.613
local terms energy: -356.475269
where:
bonds (distance) C4'-P energy: -67.109
bonds (distance) P-C4' energy: -70.069
flat angles C4'-P-C4' energy: -65.602
flat angles P-C4'-P energy: -51.135
tors. eta vs tors. theta energy: -102.560
Dist. restrs. and SS energy: 1.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -1177.364973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.364973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.102310 (E_RNA)
where:
Base-Base interactions energy: -830.414
where: short stacking energy: -340.908
Base-Backbone interact. energy: 1.394
local terms energy: -350.083092
where:
bonds (distance) C4'-P energy: -56.812
bonds (distance) P-C4' energy: -70.317
flat angles C4'-P-C4' energy: -79.662
flat angles P-C4'-P energy: -48.801
tors. eta vs tors. theta energy: -94.491
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: 4, replica: 6
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -1136.426806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.426806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.165186 (E_RNA)
where:
Base-Base interactions energy: -815.891
where: short stacking energy: -329.448
Base-Backbone interact. energy: -0.611
local terms energy: -325.662727
where:
bonds (distance) C4'-P energy: -53.941
bonds (distance) P-C4' energy: -63.714
flat angles C4'-P-C4' energy: -75.687
flat angles P-C4'-P energy: -40.237
tors. eta vs tors. theta energy: -92.084
Dist. restrs. and SS energy: 5.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -1150.241389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.241389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.935140 (E_RNA)
where:
Base-Base interactions energy: -818.583
where: short stacking energy: -338.360
Base-Backbone interact. energy: -0.584
local terms energy: -333.768501
where:
bonds (distance) C4'-P energy: -52.785
bonds (distance) P-C4' energy: -68.231
flat angles C4'-P-C4' energy: -64.315
flat angles P-C4'-P energy: -50.494
tors. eta vs tors. theta energy: -97.944
Dist. restrs. and SS energy: 2.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -1032.074644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.074644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.814251 (E_RNA)
where:
Base-Base interactions energy: -741.864
where: short stacking energy: -300.475
Base-Backbone interact. energy: -2.267
local terms energy: -302.683445
where:
bonds (distance) C4'-P energy: -59.547
bonds (distance) P-C4' energy: -62.161
flat angles C4'-P-C4' energy: -58.328
flat angles P-C4'-P energy: -38.155
tors. eta vs tors. theta energy: -84.493
Dist. restrs. and SS energy: 14.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -1000.060038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.060038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.779367 (E_RNA)
where:
Base-Base interactions energy: -706.412
where: short stacking energy: -277.641
Base-Backbone interact. energy: -0.965
local terms energy: -298.401828
where:
bonds (distance) C4'-P energy: -60.286
bonds (distance) P-C4' energy: -65.118
flat angles C4'-P-C4' energy: -65.154
flat angles P-C4'-P energy: -38.684
tors. eta vs tors. theta energy: -69.160
Dist. restrs. and SS energy: 5.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -952.427718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.427718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.835536 (E_RNA)
where:
Base-Base interactions energy: -667.569
where: short stacking energy: -253.422
Base-Backbone interact. energy: 0.914
local terms energy: -290.180895
where:
bonds (distance) C4'-P energy: -57.104
bonds (distance) P-C4' energy: -60.951
flat angles C4'-P-C4' energy: -56.845
flat angles P-C4'-P energy: -41.082
tors. eta vs tors. theta energy: -74.199
Dist. restrs. and SS energy: 4.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -985.210622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.210622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.588867 (E_RNA)
where:
Base-Base interactions energy: -697.070
where: short stacking energy: -267.060
Base-Backbone interact. energy: -0.991
local terms energy: -294.528425
where:
bonds (distance) C4'-P energy: -61.120
bonds (distance) P-C4' energy: -54.297
flat angles C4'-P-C4' energy: -71.466
flat angles P-C4'-P energy: -31.380
tors. eta vs tors. theta energy: -76.264
Dist. restrs. and SS energy: 7.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -903.324945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.324945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.614960 (E_RNA)
where:
Base-Base interactions energy: -653.921
where: short stacking energy: -228.610
Base-Backbone interact. energy: -1.449
local terms energy: -251.244205
where:
bonds (distance) C4'-P energy: -55.295
bonds (distance) P-C4' energy: -50.250
flat angles C4'-P-C4' energy: -52.034
flat angles P-C4'-P energy: -29.704
tors. eta vs tors. theta energy: -63.961
Dist. restrs. and SS energy: 3.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -1293.890181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.890181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.657122 (E_RNA)
where:
Base-Base interactions energy: -906.748
where: short stacking energy: -384.278
Base-Backbone interact. energy: 0.440
local terms energy: -388.349144
where:
bonds (distance) C4'-P energy: -66.683
bonds (distance) P-C4' energy: -70.478
flat angles C4'-P-C4' energy: -81.309
flat angles P-C4'-P energy: -62.955
tors. eta vs tors. theta energy: -106.925
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: 2, replica: 5
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -1264.523718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.523718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.306590 (E_RNA)
where:
Base-Base interactions energy: -889.163
where: short stacking energy: -369.864
Base-Backbone interact. energy: 0.682
local terms energy: -376.826126
where:
bonds (distance) C4'-P energy: -72.613
bonds (distance) P-C4' energy: -66.372
flat angles C4'-P-C4' energy: -77.160
flat angles P-C4'-P energy: -52.661
tors. eta vs tors. theta energy: -108.020
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -1156.195320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.195320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.000572 (E_RNA)
where:
Base-Base interactions energy: -824.646
where: short stacking energy: -323.962
Base-Backbone interact. energy: -0.740
local terms energy: -331.614931
where:
bonds (distance) C4'-P energy: -53.736
bonds (distance) P-C4' energy: -68.436
flat angles C4'-P-C4' energy: -69.958
flat angles P-C4'-P energy: -53.588
tors. eta vs tors. theta energy: -85.897
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -1163.199607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.199607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.831185 (E_RNA)
where:
Base-Base interactions energy: -824.246
where: short stacking energy: -334.898
Base-Backbone interact. energy: -0.848
local terms energy: -340.737004
where:
bonds (distance) C4'-P energy: -60.297
bonds (distance) P-C4' energy: -60.680
flat angles C4'-P-C4' energy: -72.305
flat angles P-C4'-P energy: -51.259
tors. eta vs tors. theta energy: -96.196
Dist. restrs. and SS energy: 2.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -1132.982524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.982524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.871825 (E_RNA)
where:
Base-Base interactions energy: -825.049
where: short stacking energy: -316.423
Base-Backbone interact. energy: -0.906
local terms energy: -314.916822
where:
bonds (distance) C4'-P energy: -51.248
bonds (distance) P-C4' energy: -65.877
flat angles C4'-P-C4' energy: -64.956
flat angles P-C4'-P energy: -43.589
tors. eta vs tors. theta energy: -89.247
Dist. restrs. and SS energy: 7.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -1069.528788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.528788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.492059 (E_RNA)
where:
Base-Base interactions energy: -748.953
where: short stacking energy: -309.734
Base-Backbone interact. energy: -0.096
local terms energy: -329.443071
where:
bonds (distance) C4'-P energy: -60.295
bonds (distance) P-C4' energy: -63.126
flat angles C4'-P-C4' energy: -71.859
flat angles P-C4'-P energy: -45.745
tors. eta vs tors. theta energy: -88.418
Dist. restrs. and SS energy: 8.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -1040.399101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.399101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.486105 (E_RNA)
where:
Base-Base interactions energy: -733.824
where: short stacking energy: -276.276
Base-Backbone interact. energy: -2.246
local terms energy: -309.959656
where:
bonds (distance) C4'-P energy: -49.520
bonds (distance) P-C4' energy: -63.215
flat angles C4'-P-C4' energy: -68.522
flat angles P-C4'-P energy: -44.965
tors. eta vs tors. theta energy: -83.738
Dist. restrs. and SS energy: 5.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -975.539193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.539193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.494999 (E_RNA)
where:
Base-Base interactions energy: -692.073
where: short stacking energy: -260.937
Base-Backbone interact. energy: 0.487
local terms energy: -292.908191
where:
bonds (distance) C4'-P energy: -53.634
bonds (distance) P-C4' energy: -62.986
flat angles C4'-P-C4' energy: -61.171
flat angles P-C4'-P energy: -46.809
tors. eta vs tors. theta energy: -68.308
Dist. restrs. and SS energy: 8.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -940.308983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.308983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.796044 (E_RNA)
where:
Base-Base interactions energy: -666.895
where: short stacking energy: -242.773
Base-Backbone interact. energy: -0.198
local terms energy: -283.702896
where:
bonds (distance) C4'-P energy: -52.287
bonds (distance) P-C4' energy: -54.857
flat angles C4'-P-C4' energy: -65.402
flat angles P-C4'-P energy: -37.832
tors. eta vs tors. theta energy: -73.325
Dist. restrs. and SS energy: 10.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -909.177633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.177633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.955504 (E_RNA)
where:
Base-Base interactions energy: -641.990
where: short stacking energy: -247.703
Base-Backbone interact. energy: -1.079
local terms energy: -272.886242
where:
bonds (distance) C4'-P energy: -51.928
bonds (distance) P-C4' energy: -44.962
flat angles C4'-P-C4' energy: -55.285
flat angles P-C4'-P energy: -53.515
tors. eta vs tors. theta energy: -67.197
Dist. restrs. and SS energy: 6.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -1286.463299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.463299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.142202 (E_RNA)
where:
Base-Base interactions energy: -906.050
where: short stacking energy: -367.893
Base-Backbone interact. energy: -1.519
local terms energy: -380.573300
where:
bonds (distance) C4'-P energy: -72.993
bonds (distance) P-C4' energy: -63.922
flat angles C4'-P-C4' energy: -76.101
flat angles P-C4'-P energy: -55.219
tors. eta vs tors. theta energy: -112.338
Dist. restrs. and SS energy: 1.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -1279.618387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.618387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.986255 (E_RNA)
where:
Base-Base interactions energy: -910.479
where: short stacking energy: -376.496
Base-Backbone interact. energy: 1.587
local terms energy: -371.093967
where:
bonds (distance) C4'-P energy: -63.531
bonds (distance) P-C4' energy: -63.039
flat angles C4'-P-C4' energy: -84.607
flat angles P-C4'-P energy: -52.167
tors. eta vs tors. theta energy: -107.749
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: 3, replica: 4
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -1177.752025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.752025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.744520 (E_RNA)
where:
Base-Base interactions energy: -840.287
where: short stacking energy: -344.661
Base-Backbone interact. energy: -1.200
local terms energy: -339.257721
where:
bonds (distance) C4'-P energy: -59.737
bonds (distance) P-C4' energy: -68.709
flat angles C4'-P-C4' energy: -71.210
flat angles P-C4'-P energy: -45.497
tors. eta vs tors. theta energy: -94.105
Dist. restrs. and SS energy: 2.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -1171.156641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.156641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.026426 (E_RNA)
where:
Base-Base interactions energy: -831.550
where: short stacking energy: -320.879
Base-Backbone interact. energy: 2.078
local terms energy: -343.554717
where:
bonds (distance) C4'-P energy: -71.234
bonds (distance) P-C4' energy: -58.633
flat angles C4'-P-C4' energy: -75.939
flat angles P-C4'-P energy: -52.800
tors. eta vs tors. theta energy: -84.949
Dist. restrs. and SS energy: 1.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -1107.629318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.629318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.468682 (E_RNA)
where:
Base-Base interactions energy: -804.550
where: short stacking energy: -308.652
Base-Backbone interact. energy: -1.954
local terms energy: -309.964944
where:
bonds (distance) C4'-P energy: -57.596
bonds (distance) P-C4' energy: -64.563
flat angles C4'-P-C4' energy: -68.542
flat angles P-C4'-P energy: -37.455
tors. eta vs tors. theta energy: -81.809
Dist. restrs. and SS energy: 8.839 (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: 56
Temperature: 1.150000
Total energy: -1064.061415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.061415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.150833 (E_RNA)
where:
Base-Base interactions energy: -755.620
where: short stacking energy: -302.054
Base-Backbone interact. energy: 0.292
local terms energy: -319.822323
where:
bonds (distance) C4'-P energy: -55.129
bonds (distance) P-C4' energy: -61.669
flat angles C4'-P-C4' energy: -65.150
flat angles P-C4'-P energy: -47.223
tors. eta vs tors. theta energy: -90.652
Dist. restrs. and SS energy: 11.089 (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: 7
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -1054.193226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.193226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.038968 (E_RNA)
where:
Base-Base interactions energy: -746.910
where: short stacking energy: -284.510
Base-Backbone interact. energy: 0.406
local terms energy: -312.535160
where:
bonds (distance) C4'-P energy: -61.729
bonds (distance) P-C4' energy: -54.267
flat angles C4'-P-C4' energy: -61.271
flat angles P-C4'-P energy: -51.143
tors. eta vs tors. theta energy: -84.126
Dist. restrs. and SS energy: 4.846 (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: 56
Temperature: 1.250000
Total energy: -1014.759303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.759303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.681363 (E_RNA)
where:
Base-Base interactions energy: -729.607
where: short stacking energy: -276.112
Base-Backbone interact. energy: 0.837
local terms energy: -290.911180
where:
bonds (distance) C4'-P energy: -64.713
bonds (distance) P-C4' energy: -50.549
flat angles C4'-P-C4' energy: -61.676
flat angles P-C4'-P energy: -41.911
tors. eta vs tors. theta energy: -72.062
Dist. restrs. and SS energy: 4.922 (S_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: 56
Temperature: 1.300000
Total energy: -947.301011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.301011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.662347 (E_RNA)
where:
Base-Base interactions energy: -675.002
where: short stacking energy: -248.760
Base-Backbone interact. energy: 0.082
local terms energy: -276.742116
where:
bonds (distance) C4'-P energy: -46.171
bonds (distance) P-C4' energy: -57.746
flat angles C4'-P-C4' energy: -68.450
flat angles P-C4'-P energy: -41.413
tors. eta vs tors. theta energy: -62.961
Dist. restrs. and SS energy: 4.361 (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: 2
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -867.945059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.945059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.489373 (E_RNA)
where:
Base-Base interactions energy: -618.963
where: short stacking energy: -256.128
Base-Backbone interact. energy: 1.111
local terms energy: -269.637699
where:
bonds (distance) C4'-P energy: -60.505
bonds (distance) P-C4' energy: -47.589
flat angles C4'-P-C4' energy: -61.841
flat angles P-C4'-P energy: -38.482
tors. eta vs tors. theta energy: -61.221
Dist. restrs. and SS energy: 19.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -1287.329831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.329831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.149406 (E_RNA)
where:
Base-Base interactions energy: -897.819
where: short stacking energy: -370.803
Base-Backbone interact. energy: -0.967
local terms energy: -389.363300
where:
bonds (distance) C4'-P energy: -65.607
bonds (distance) P-C4' energy: -75.760
flat angles C4'-P-C4' energy: -76.912
flat angles P-C4'-P energy: -57.421
tors. eta vs tors. theta energy: -113.664
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: 2, replica: 5
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -1260.672001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.672001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.845112 (E_RNA)
where:
Base-Base interactions energy: -896.134
where: short stacking energy: -363.204
Base-Backbone interact. energy: 2.122
local terms energy: -367.832177
where:
bonds (distance) C4'-P energy: -66.416
bonds (distance) P-C4' energy: -68.287
flat angles C4'-P-C4' energy: -77.017
flat angles P-C4'-P energy: -47.480
tors. eta vs tors. theta energy: -108.633
Dist. restrs. and SS energy: 1.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -1194.770654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.770654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.758581 (E_RNA)
where:
Base-Base interactions energy: -847.715
where: short stacking energy: -339.299
Base-Backbone interact. energy: -0.442
local terms energy: -348.601070
where:
bonds (distance) C4'-P energy: -59.841
bonds (distance) P-C4' energy: -65.734
flat angles C4'-P-C4' energy: -70.987
flat angles P-C4'-P energy: -52.617
tors. eta vs tors. theta energy: -99.423
Dist. restrs. and SS energy: 1.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -1150.724045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.724045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.574070 (E_RNA)
where:
Base-Base interactions energy: -807.426
where: short stacking energy: -332.994
Base-Backbone interact. energy: -1.380
local terms energy: -346.767597
where:
bonds (distance) C4'-P energy: -69.756
bonds (distance) P-C4' energy: -69.212
flat angles C4'-P-C4' energy: -73.692
flat angles P-C4'-P energy: -46.296
tors. eta vs tors. theta energy: -87.812
Dist. restrs. and SS energy: 4.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -1113.959898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.959898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.587368 (E_RNA)
where:
Base-Base interactions energy: -791.695
where: short stacking energy: -311.749
Base-Backbone interact. energy: -0.944
local terms energy: -326.948285
where:
bonds (distance) C4'-P energy: -55.529
bonds (distance) P-C4' energy: -67.519
flat angles C4'-P-C4' energy: -63.381
flat angles P-C4'-P energy: -51.586
tors. eta vs tors. theta energy: -88.933
Dist. restrs. and SS energy: 5.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -1033.657136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.657136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.581156 (E_RNA)
where:
Base-Base interactions energy: -746.633
where: short stacking energy: -301.870
Base-Backbone interact. energy: -1.066
local terms energy: -292.882460
where:
bonds (distance) C4'-P energy: -63.814
bonds (distance) P-C4' energy: -63.013
flat angles C4'-P-C4' energy: -52.874
flat angles P-C4'-P energy: -29.282
tors. eta vs tors. theta energy: -83.900
Dist. restrs. and SS energy: 6.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -1014.122382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.122382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.108195 (E_RNA)
where:
Base-Base interactions energy: -727.103
where: short stacking energy: -269.817
Base-Backbone interact. energy: -0.266
local terms energy: -293.738914
where:
bonds (distance) C4'-P energy: -61.989
bonds (distance) P-C4' energy: -64.257
flat angles C4'-P-C4' energy: -60.400
flat angles P-C4'-P energy: -33.154
tors. eta vs tors. theta energy: -73.938
Dist. restrs. and SS energy: 6.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -950.408712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.408712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.265578 (E_RNA)
where:
Base-Base interactions energy: -687.019
where: short stacking energy: -268.168
Base-Backbone interact. energy: -0.841
local terms energy: -269.405564
where:
bonds (distance) C4'-P energy: -50.263
bonds (distance) P-C4' energy: -41.740
flat angles C4'-P-C4' energy: -67.746
flat angles P-C4'-P energy: -38.843
tors. eta vs tors. theta energy: -70.814
Dist. restrs. and SS energy: 6.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -972.933139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.933139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.800914 (E_RNA)
where:
Base-Base interactions energy: -692.524
where: short stacking energy: -262.376
Base-Backbone interact. energy: -0.206
local terms energy: -288.070120
where:
bonds (distance) C4'-P energy: -53.526
bonds (distance) P-C4' energy: -56.927
flat angles C4'-P-C4' energy: -65.167
flat angles P-C4'-P energy: -40.753
tors. eta vs tors. theta energy: -71.697
Dist. restrs. and SS energy: 7.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -840.903040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.903040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.197412 (E_RNA)
where:
Base-Base interactions energy: -608.639
where: short stacking energy: -235.806
Base-Backbone interact. energy: 2.578
local terms energy: -250.136498
where:
bonds (distance) C4'-P energy: -62.056
bonds (distance) P-C4' energy: -65.157
flat angles C4'-P-C4' energy: -57.550
flat angles P-C4'-P energy: -13.391
tors. eta vs tors. theta energy: -51.983
Dist. restrs. and SS energy: 15.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -1284.926154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.926154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.658718 (E_RNA)
where:
Base-Base interactions energy: -912.009
where: short stacking energy: -370.897
Base-Backbone interact. energy: -0.533
local terms energy: -373.117033
where:
bonds (distance) C4'-P energy: -64.566
bonds (distance) P-C4' energy: -63.044
flat angles C4'-P-C4' energy: -73.803
flat angles P-C4'-P energy: -57.910
tors. eta vs tors. theta energy: -113.795
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: 2, replica: 5
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -1263.560131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.560131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.386771 (E_RNA)
where:
Base-Base interactions energy: -892.117
where: short stacking energy: -362.634
Base-Backbone interact. energy: 1.347
local terms energy: -373.616885
where:
bonds (distance) C4'-P energy: -57.752
bonds (distance) P-C4' energy: -76.593
flat angles C4'-P-C4' energy: -79.773
flat angles P-C4'-P energy: -55.653
tors. eta vs tors. theta energy: -103.846
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: 3, replica: 10
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -1185.552905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.552905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.160847 (E_RNA)
where:
Base-Base interactions energy: -842.992
where: short stacking energy: -346.584
Base-Backbone interact. energy: 2.553
local terms energy: -346.721851
where:
bonds (distance) C4'-P energy: -61.971
bonds (distance) P-C4' energy: -69.025
flat angles C4'-P-C4' energy: -68.361
flat angles P-C4'-P energy: -50.191
tors. eta vs tors. theta energy: -97.173
Dist. restrs. and SS energy: 1.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -1158.936583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.936583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.944596 (E_RNA)
where:
Base-Base interactions energy: -817.112
where: short stacking energy: -315.188
Base-Backbone interact. energy: -0.872
local terms energy: -342.960159
where:
bonds (distance) C4'-P energy: -66.638
bonds (distance) P-C4' energy: -67.594
flat angles C4'-P-C4' energy: -66.262
flat angles P-C4'-P energy: -44.554
tors. eta vs tors. theta energy: -97.913
Dist. restrs. and SS energy: 2.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -1096.158697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.158697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.345714 (E_RNA)
where:
Base-Base interactions energy: -774.089
where: short stacking energy: -308.529
Base-Backbone interact. energy: -0.663
local terms energy: -327.593727
where:
bonds (distance) C4'-P energy: -66.135
bonds (distance) P-C4' energy: -60.419
flat angles C4'-P-C4' energy: -74.745
flat angles P-C4'-P energy: -34.610
tors. eta vs tors. theta energy: -91.685
Dist. restrs. and SS energy: 6.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -1029.094457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.094457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.647373 (E_RNA)
where:
Base-Base interactions energy: -719.620
where: short stacking energy: -283.461
Base-Backbone interact. energy: 1.196
local terms energy: -321.222850
where:
bonds (distance) C4'-P energy: -62.551
bonds (distance) P-C4' energy: -60.813
flat angles C4'-P-C4' energy: -71.781
flat angles P-C4'-P energy: -53.541
tors. eta vs tors. theta energy: -72.538
Dist. restrs. and SS energy: 10.553 (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: 7
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -1027.235211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.235211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.917609 (E_RNA)
where:
Base-Base interactions energy: -736.409
where: short stacking energy: -283.434
Base-Backbone interact. energy: -0.814
local terms energy: -294.694672
where:
bonds (distance) C4'-P energy: -59.105
bonds (distance) P-C4' energy: -41.640
flat angles C4'-P-C4' energy: -64.166
flat angles P-C4'-P energy: -45.249
tors. eta vs tors. theta energy: -84.535
Dist. restrs. and SS energy: 4.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -1019.321142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.321142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.276436 (E_RNA)
where:
Base-Base interactions energy: -734.424
where: short stacking energy: -292.768
Base-Backbone interact. energy: -1.011
local terms energy: -291.841773
where:
bonds (distance) C4'-P energy: -51.461
bonds (distance) P-C4' energy: -54.664
flat angles C4'-P-C4' energy: -64.727
flat angles P-C4'-P energy: -45.778
tors. eta vs tors. theta energy: -75.211
Dist. restrs. and SS energy: 7.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -951.204921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.204921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.178014 (E_RNA)
where:
Base-Base interactions energy: -692.143
where: short stacking energy: -272.879
Base-Backbone interact. energy: 1.183
local terms energy: -273.218278
where:
bonds (distance) C4'-P energy: -47.712
bonds (distance) P-C4' energy: -63.127
flat angles C4'-P-C4' energy: -58.744
flat angles P-C4'-P energy: -38.654
tors. eta vs tors. theta energy: -64.982
Dist. restrs. and SS energy: 12.973 (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: 2
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -878.529159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.529159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.808226 (E_RNA)
where:
Base-Base interactions energy: -623.137
where: short stacking energy: -240.174
Base-Backbone interact. energy: -0.657
local terms energy: -270.014746
where:
bonds (distance) C4'-P energy: -39.182
bonds (distance) P-C4' energy: -58.614
flat angles C4'-P-C4' energy: -62.912
flat angles P-C4'-P energy: -39.167
tors. eta vs tors. theta energy: -70.141
Dist. restrs. and SS energy: 15.279 (S_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: 59
Temperature: 0.900000
Total energy: -1287.777629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.777629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.412960 (E_RNA)
where:
Base-Base interactions energy: -905.944
where: short stacking energy: -371.531
Base-Backbone interact. energy: 0.404
local terms energy: -382.872893
where:
bonds (distance) C4'-P energy: -62.237
bonds (distance) P-C4' energy: -68.377
flat angles C4'-P-C4' energy: -79.496
flat angles P-C4'-P energy: -55.450
tors. eta vs tors. theta energy: -117.313
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -1274.820967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.820967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.620678 (E_RNA)
where:
Base-Base interactions energy: -898.747
where: short stacking energy: -371.179
Base-Backbone interact. energy: -0.265
local terms energy: -376.609147
where:
bonds (distance) C4'-P energy: -68.933
bonds (distance) P-C4' energy: -72.203
flat angles C4'-P-C4' energy: -72.950
flat angles P-C4'-P energy: -52.011
tors. eta vs tors. theta energy: -110.512
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: 3, replica: 10
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -1181.481134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.481134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.270729 (E_RNA)
where:
Base-Base interactions energy: -842.567
where: short stacking energy: -344.420
Base-Backbone interact. energy: 0.290
local terms energy: -340.994596
where:
bonds (distance) C4'-P energy: -64.527
bonds (distance) P-C4' energy: -60.942
flat angles C4'-P-C4' energy: -69.227
flat angles P-C4'-P energy: -41.319
tors. eta vs tors. theta energy: -104.979
Dist. restrs. and SS energy: 1.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -1126.955932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.955932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.484395 (E_RNA)
where:
Base-Base interactions energy: -815.666
where: short stacking energy: -320.315
Base-Backbone interact. energy: -0.291
local terms energy: -314.746678
where:
bonds (distance) C4'-P energy: -57.002
bonds (distance) P-C4' energy: -56.362
flat angles C4'-P-C4' energy: -65.581
flat angles P-C4'-P energy: -43.333
tors. eta vs tors. theta energy: -92.468
Dist. restrs. and SS energy: 2.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -1109.074486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.074486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.489070 (E_RNA)
where:
Base-Base interactions energy: -789.940
where: short stacking energy: -321.714
Base-Backbone interact. energy: 1.311
local terms energy: -332.860638
where:
bonds (distance) C4'-P energy: -67.389
bonds (distance) P-C4' energy: -59.901
flat angles C4'-P-C4' energy: -68.497
flat angles P-C4'-P energy: -47.808
tors. eta vs tors. theta energy: -89.265
Dist. restrs. and SS energy: 12.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -1016.073440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.073440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.022983 (E_RNA)
where:
Base-Base interactions energy: -735.482
where: short stacking energy: -279.562
Base-Backbone interact. energy: -2.381
local terms energy: -288.160258
where:
bonds (distance) C4'-P energy: -55.765
bonds (distance) P-C4' energy: -61.298
flat angles C4'-P-C4' energy: -58.540
flat angles P-C4'-P energy: -39.644
tors. eta vs tors. theta energy: -72.914
Dist. restrs. and SS energy: 9.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -995.348247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.348247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.990147 (E_RNA)
where:
Base-Base interactions energy: -695.359
where: short stacking energy: -272.210
Base-Backbone interact. energy: -0.321
local terms energy: -305.610313
where:
bonds (distance) C4'-P energy: -47.435
bonds (distance) P-C4' energy: -62.879
flat angles C4'-P-C4' energy: -70.602
flat angles P-C4'-P energy: -48.655
tors. eta vs tors. theta energy: -76.040
Dist. restrs. and SS energy: 5.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -981.958007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.958007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.338079 (E_RNA)
where:
Base-Base interactions energy: -717.293
where: short stacking energy: -272.606
Base-Backbone interact. energy: 5.395
local terms energy: -275.439972
where:
bonds (distance) C4'-P energy: -60.987
bonds (distance) P-C4' energy: -58.424
flat angles C4'-P-C4' energy: -39.898
flat angles P-C4'-P energy: -41.883
tors. eta vs tors. theta energy: -74.248
Dist. restrs. and SS energy: 5.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -974.289126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.289126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.838140 (E_RNA)
where:
Base-Base interactions energy: -691.254
where: short stacking energy: -286.736
Base-Backbone interact. energy: 1.530
local terms energy: -293.113822
where:
bonds (distance) C4'-P energy: -62.108
bonds (distance) P-C4' energy: -54.411
flat angles C4'-P-C4' energy: -62.242
flat angles P-C4'-P energy: -38.440
tors. eta vs tors. theta energy: -75.912
Dist. restrs. and SS energy: 8.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -904.899220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.899220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.815081 (E_RNA)
where:
Base-Base interactions energy: -651.225
where: short stacking energy: -260.777
Base-Backbone interact. energy: -2.807
local terms energy: -264.782709
where:
bonds (distance) C4'-P energy: -55.916
bonds (distance) P-C4' energy: -42.442
flat angles C4'-P-C4' energy: -46.291
flat angles P-C4'-P energy: -45.497
tors. eta vs tors. theta energy: -74.638
Dist. restrs. and SS energy: 13.916 (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: 60
Temperature: 0.900000
Total energy: -1288.105932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.105932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.141428 (E_RNA)
where:
Base-Base interactions energy: -901.376
where: short stacking energy: -377.729
Base-Backbone interact. energy: -0.434
local terms energy: -387.331146
where:
bonds (distance) C4'-P energy: -63.696
bonds (distance) P-C4' energy: -72.478
flat angles C4'-P-C4' energy: -79.045
flat angles P-C4'-P energy: -56.676
tors. eta vs tors. theta energy: -115.436
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: 2, replica: 8
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -1274.163223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.163223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.801876 (E_RNA)
where:
Base-Base interactions energy: -903.372
where: short stacking energy: -370.998
Base-Backbone interact. energy: -0.290
local terms energy: -371.140279
where:
bonds (distance) C4'-P energy: -62.288
bonds (distance) P-C4' energy: -69.099
flat angles C4'-P-C4' energy: -75.693
flat angles P-C4'-P energy: -51.042
tors. eta vs tors. theta energy: -113.019
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: 3, replica: 10
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -1200.935684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.935684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.822034 (E_RNA)
where:
Base-Base interactions energy: -843.738
where: short stacking energy: -341.820
Base-Backbone interact. energy: -1.933
local terms energy: -357.150489
where:
bonds (distance) C4'-P energy: -62.738
bonds (distance) P-C4' energy: -70.680
flat angles C4'-P-C4' energy: -74.607
flat angles P-C4'-P energy: -49.283
tors. eta vs tors. theta energy: -99.843
Dist. restrs. and SS energy: 1.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -1138.797436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.797436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.608156 (E_RNA)
where:
Base-Base interactions energy: -810.331
where: short stacking energy: -326.020
Base-Backbone interact. energy: -1.027
local terms energy: -330.250363
where:
bonds (distance) C4'-P energy: -50.544
bonds (distance) P-C4' energy: -63.080
flat angles C4'-P-C4' energy: -68.513
flat angles P-C4'-P energy: -54.010
tors. eta vs tors. theta energy: -94.104
Dist. restrs. and SS energy: 2.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -1063.275124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.275124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.175778 (E_RNA)
where:
Base-Base interactions energy: -743.241
where: short stacking energy: -285.345
Base-Backbone interact. energy: -2.500
local terms energy: -324.434520
where:
bonds (distance) C4'-P energy: -57.496
bonds (distance) P-C4' energy: -69.160
flat angles C4'-P-C4' energy: -75.811
flat angles P-C4'-P energy: -46.438
tors. eta vs tors. theta energy: -75.530
Dist. restrs. and SS energy: 6.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -988.220554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.220554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.989538 (E_RNA)
where:
Base-Base interactions energy: -717.246
where: short stacking energy: -293.317
Base-Backbone interact. energy: -0.982
local terms energy: -277.761670
where:
bonds (distance) C4'-P energy: -61.353
bonds (distance) P-C4' energy: -51.846
flat angles C4'-P-C4' energy: -62.279
flat angles P-C4'-P energy: -29.525
tors. eta vs tors. theta energy: -72.758
Dist. restrs. and SS energy: 7.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -1005.505122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.505122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.632375 (E_RNA)
where:
Base-Base interactions energy: -715.944
where: short stacking energy: -274.854
Base-Backbone interact. energy: 1.005
local terms energy: -297.693713
where:
bonds (distance) C4'-P energy: -48.083
bonds (distance) P-C4' energy: -65.576
flat angles C4'-P-C4' energy: -63.948
flat angles P-C4'-P energy: -40.404
tors. eta vs tors. theta energy: -79.682
Dist. restrs. and SS energy: 7.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -985.713482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.713482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.533872 (E_RNA)
where:
Base-Base interactions energy: -715.736
where: short stacking energy: -272.919
Base-Backbone interact. energy: -1.228
local terms energy: -276.570034
where:
bonds (distance) C4'-P energy: -59.334
bonds (distance) P-C4' energy: -58.911
flat angles C4'-P-C4' energy: -50.202
flat angles P-C4'-P energy: -40.620
tors. eta vs tors. theta energy: -67.504
Dist. restrs. and SS energy: 7.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -959.650552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.650552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.446192 (E_RNA)
where:
Base-Base interactions energy: -687.749
where: short stacking energy: -239.760
Base-Backbone interact. energy: -1.393
local terms energy: -275.303932
where:
bonds (distance) C4'-P energy: -56.687
bonds (distance) P-C4' energy: -49.745
flat angles C4'-P-C4' energy: -62.659
flat angles P-C4'-P energy: -41.193
tors. eta vs tors. theta energy: -65.020
Dist. restrs. and SS energy: 4.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -899.572516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.572516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.778203 (E_RNA)
where:
Base-Base interactions energy: -640.571
where: short stacking energy: -243.902
Base-Backbone interact. energy: -0.767
local terms energy: -272.440733
where:
bonds (distance) C4'-P energy: -57.492
bonds (distance) P-C4' energy: -54.808
flat angles C4'-P-C4' energy: -49.953
flat angles P-C4'-P energy: -42.381
tors. eta vs tors. theta energy: -67.806
Dist. restrs. and SS energy: 14.206 (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: 5
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -1274.397063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.397063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.772155 (E_RNA)
where:
Base-Base interactions energy: -899.859
where: short stacking energy: -370.212
Base-Backbone interact. energy: -0.028
local terms energy: -374.884755
where:
bonds (distance) C4'-P energy: -65.300
bonds (distance) P-C4' energy: -67.891
flat angles C4'-P-C4' energy: -80.919
flat angles P-C4'-P energy: -53.237
tors. eta vs tors. theta energy: -107.538
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: 2, replica: 8
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -1267.302023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.302023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.693944 (E_RNA)
where:
Base-Base interactions energy: -891.341
where: short stacking energy: -366.405
Base-Backbone interact. energy: -0.646
local terms energy: -375.706430
where:
bonds (distance) C4'-P energy: -66.622
bonds (distance) P-C4' energy: -59.150
flat angles C4'-P-C4' energy: -81.610
flat angles P-C4'-P energy: -55.750
tors. eta vs tors. theta energy: -112.575
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: 3, replica: 10
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -1205.144374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.144374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.249089 (E_RNA)
where:
Base-Base interactions energy: -858.397
where: short stacking energy: -350.211
Base-Backbone interact. energy: -2.432
local terms energy: -346.420185
where:
bonds (distance) C4'-P energy: -57.866
bonds (distance) P-C4' energy: -68.380
flat angles C4'-P-C4' energy: -69.426
flat angles P-C4'-P energy: -47.390
tors. eta vs tors. theta energy: -103.357
Dist. restrs. and SS energy: 2.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -1122.714419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.714419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.293285 (E_RNA)
where:
Base-Base interactions energy: -807.252
where: short stacking energy: -327.006
Base-Backbone interact. energy: -0.227
local terms energy: -320.815071
where:
bonds (distance) C4'-P energy: -61.315
bonds (distance) P-C4' energy: -53.823
flat angles C4'-P-C4' energy: -73.416
flat angles P-C4'-P energy: -46.945
tors. eta vs tors. theta energy: -85.317
Dist. restrs. and SS energy: 5.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -1116.020941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.020941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.886864 (E_RNA)
where:
Base-Base interactions energy: -799.101
where: short stacking energy: -306.866
Base-Backbone interact. energy: -0.958
local terms energy: -321.828106
where:
bonds (distance) C4'-P energy: -64.976
bonds (distance) P-C4' energy: -52.158
flat angles C4'-P-C4' energy: -73.440
flat angles P-C4'-P energy: -43.918
tors. eta vs tors. theta energy: -87.336
Dist. restrs. and SS energy: 5.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -1023.026000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.026000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.036221 (E_RNA)
where:
Base-Base interactions energy: -710.702
where: short stacking energy: -265.385
Base-Backbone interact. energy: -0.316
local terms energy: -320.018978
where:
bonds (distance) C4'-P energy: -51.717
bonds (distance) P-C4' energy: -67.746
flat angles C4'-P-C4' energy: -73.786
flat angles P-C4'-P energy: -48.315
tors. eta vs tors. theta energy: -78.455
Dist. restrs. and SS energy: 8.010 (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: 3
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -950.070091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.070091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.664703 (E_RNA)
where:
Base-Base interactions energy: -674.024
where: short stacking energy: -278.717
Base-Backbone interact. energy: -0.236
local terms energy: -284.404453
where:
bonds (distance) C4'-P energy: -50.077
bonds (distance) P-C4' energy: -52.354
flat angles C4'-P-C4' energy: -57.452
flat angles P-C4'-P energy: -43.844
tors. eta vs tors. theta energy: -80.677
Dist. restrs. and SS energy: 8.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -979.574030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.574030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.593239 (E_RNA)
where:
Base-Base interactions energy: -716.317
where: short stacking energy: -267.601
Base-Backbone interact. energy: -1.091
local terms energy: -272.185832
where:
bonds (distance) C4'-P energy: -53.619
bonds (distance) P-C4' energy: -54.148
flat angles C4'-P-C4' energy: -49.596
flat angles P-C4'-P energy: -36.918
tors. eta vs tors. theta energy: -77.904
Dist. restrs. and SS energy: 10.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -943.094375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.094375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.201496 (E_RNA)
where:
Base-Base interactions energy: -660.385
where: short stacking energy: -247.784
Base-Backbone interact. energy: 2.621
local terms energy: -294.437219
where:
bonds (distance) C4'-P energy: -55.021
bonds (distance) P-C4' energy: -61.649
flat angles C4'-P-C4' energy: -69.699
flat angles P-C4'-P energy: -37.722
tors. eta vs tors. theta energy: -70.346
Dist. restrs. and SS energy: 9.107 (S_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: 61
Temperature: 1.350000
Total energy: -906.247822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.247822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.018981 (E_RNA)
where:
Base-Base interactions energy: -631.774
where: short stacking energy: -254.368
Base-Backbone interact. energy: -0.521
local terms energy: -290.724496
where:
bonds (distance) C4'-P energy: -71.714
bonds (distance) P-C4' energy: -49.879
flat angles C4'-P-C4' energy: -68.455
flat angles P-C4'-P energy: -32.099
tors. eta vs tors. theta energy: -68.577
Dist. restrs. and SS energy: 16.771 (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: 8
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -1272.727057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.727057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.968106 (E_RNA)
where:
Base-Base interactions energy: -902.807
where: short stacking energy: -372.334
Base-Backbone interact. energy: -0.381
local terms energy: -370.780069
where:
bonds (distance) C4'-P energy: -59.211
bonds (distance) P-C4' energy: -66.646
flat angles C4'-P-C4' energy: -80.014
flat angles P-C4'-P energy: -56.262
tors. eta vs tors. theta energy: -108.647
Dist. restrs. and SS energy: 1.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -1241.885753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.885753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.054033 (E_RNA)
where:
Base-Base interactions energy: -885.087
where: short stacking energy: -360.648
Base-Backbone interact. energy: 2.349
local terms energy: -361.436613
where:
bonds (distance) C4'-P energy: -62.326
bonds (distance) P-C4' energy: -61.950
flat angles C4'-P-C4' energy: -74.052
flat angles P-C4'-P energy: -53.281
tors. eta vs tors. theta energy: -109.828
Dist. restrs. and SS energy: 1.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -1198.567137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.567137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.884372 (E_RNA)
where:
Base-Base interactions energy: -847.262
where: short stacking energy: -325.491
Base-Backbone interact. energy: 0.358
local terms energy: -353.980077
where:
bonds (distance) C4'-P energy: -67.070
bonds (distance) P-C4' energy: -59.295
flat angles C4'-P-C4' energy: -73.526
flat angles P-C4'-P energy: -48.778
tors. eta vs tors. theta energy: -105.311
Dist. restrs. and SS energy: 2.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -1101.555792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.555792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.909121 (E_RNA)
where:
Base-Base interactions energy: -772.011
where: short stacking energy: -313.749
Base-Backbone interact. energy: -0.087
local terms energy: -334.810200
where:
bonds (distance) C4'-P energy: -62.354
bonds (distance) P-C4' energy: -66.398
flat angles C4'-P-C4' energy: -71.065
flat angles P-C4'-P energy: -42.657
tors. eta vs tors. theta energy: -92.336
Dist. restrs. and SS energy: 5.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -1094.165144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.165144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.384993 (E_RNA)
where:
Base-Base interactions energy: -769.746
where: short stacking energy: -294.487
Base-Backbone interact. energy: 0.494
local terms energy: -326.133408
where:
bonds (distance) C4'-P energy: -65.799
bonds (distance) P-C4' energy: -53.612
flat angles C4'-P-C4' energy: -62.772
flat angles P-C4'-P energy: -48.409
tors. eta vs tors. theta energy: -95.541
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: 6, replica: 7
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -1023.335135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.335135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.546512 (E_RNA)
where:
Base-Base interactions energy: -738.710
where: short stacking energy: -259.990
Base-Backbone interact. energy: 1.540
local terms energy: -293.376990
where:
bonds (distance) C4'-P energy: -57.120
bonds (distance) P-C4' energy: -54.784
flat angles C4'-P-C4' energy: -60.419
flat angles P-C4'-P energy: -50.267
tors. eta vs tors. theta energy: -70.787
Dist. restrs. and SS energy: 7.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -1019.354106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.354106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.244277 (E_RNA)
where:
Base-Base interactions energy: -729.082
where: short stacking energy: -285.414
Base-Backbone interact. energy: -0.969
local terms energy: -298.194245
where:
bonds (distance) C4'-P energy: -52.442
bonds (distance) P-C4' energy: -62.176
flat angles C4'-P-C4' energy: -70.551
flat angles P-C4'-P energy: -42.107
tors. eta vs tors. theta energy: -70.917
Dist. restrs. and SS energy: 8.890 (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: 3
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -921.439079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.439079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.057671 (E_RNA)
where:
Base-Base interactions energy: -674.291
where: short stacking energy: -256.991
Base-Backbone interact. energy: 0.735
local terms energy: -258.502190
where:
bonds (distance) C4'-P energy: -45.984
bonds (distance) P-C4' energy: -49.931
flat angles C4'-P-C4' energy: -58.941
flat angles P-C4'-P energy: -40.235
tors. eta vs tors. theta energy: -63.410
Dist. restrs. and SS energy: 10.619 (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: 9
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -972.401843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.401843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.449268 (E_RNA)
where:
Base-Base interactions energy: -696.820
where: short stacking energy: -276.090
Base-Backbone interact. energy: 0.727
local terms energy: -287.254209
where:
bonds (distance) C4'-P energy: -48.344
bonds (distance) P-C4' energy: -71.749
flat angles C4'-P-C4' energy: -54.259
flat angles P-C4'-P energy: -45.094
tors. eta vs tors. theta energy: -67.808
Dist. restrs. and SS energy: 7.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.898 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -915.368548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.368548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.316844 (E_RNA)
where:
Base-Base interactions energy: -668.312
where: short stacking energy: -230.015
Base-Backbone interact. energy: -2.383
local terms energy: -250.621140
where:
bonds (distance) C4'-P energy: -49.381
bonds (distance) P-C4' energy: -62.026
flat angles C4'-P-C4' energy: -50.699
flat angles P-C4'-P energy: -32.344
tors. eta vs tors. theta energy: -56.171
Dist. restrs. and SS energy: 5.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -1284.156649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.156649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.779752 (E_RNA)
where:
Base-Base interactions energy: -915.313
where: short stacking energy: -377.381
Base-Backbone interact. energy: -0.467
local terms energy: -369.000286
where:
bonds (distance) C4'-P energy: -62.807
bonds (distance) P-C4' energy: -71.762
flat angles C4'-P-C4' energy: -79.396
flat angles P-C4'-P energy: -46.946
tors. eta vs tors. theta energy: -108.089
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: 2, replica: 5
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -1259.665270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.665270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.600716 (E_RNA)
where:
Base-Base interactions energy: -887.531
where: short stacking energy: -365.074
Base-Backbone interact. energy: 0.828
local terms energy: -373.897722
where:
bonds (distance) C4'-P energy: -64.568
bonds (distance) P-C4' energy: -66.837
flat angles C4'-P-C4' energy: -77.149
flat angles P-C4'-P energy: -52.673
tors. eta vs tors. theta energy: -112.671
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -1174.921483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.921483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.072370 (E_RNA)
where:
Base-Base interactions energy: -816.860
where: short stacking energy: -324.682
Base-Backbone interact. energy: 0.153
local terms energy: -359.365513
where:
bonds (distance) C4'-P energy: -63.007
bonds (distance) P-C4' energy: -71.870
flat angles C4'-P-C4' energy: -79.534
flat angles P-C4'-P energy: -51.512
tors. eta vs tors. theta energy: -93.441
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: 4, replica: 6
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -1109.430136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.430136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.321279 (E_RNA)
where:
Base-Base interactions energy: -805.107
where: short stacking energy: -292.063
Base-Backbone interact. energy: -0.023
local terms energy: -307.190795
where:
bonds (distance) C4'-P energy: -50.470
bonds (distance) P-C4' energy: -61.387
flat angles C4'-P-C4' energy: -63.153
flat angles P-C4'-P energy: -47.447
tors. eta vs tors. theta energy: -84.734
Dist. restrs. and SS energy: 2.891 (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: 63
Temperature: 1.100000
Total energy: -1124.467047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.467047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.862952 (E_RNA)
where:
Base-Base interactions energy: -814.237
where: short stacking energy: -326.034
Base-Backbone interact. energy: 8.751
local terms energy: -320.376305
where:
bonds (distance) C4'-P energy: -51.173
bonds (distance) P-C4' energy: -70.278
flat angles C4'-P-C4' energy: -65.830
flat angles P-C4'-P energy: -38.333
tors. eta vs tors. theta energy: -94.763
Dist. restrs. and SS energy: 1.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -1041.281435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.281435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.393415 (E_RNA)
where:
Base-Base interactions energy: -734.305
where: short stacking energy: -280.337
Base-Backbone interact. energy: 1.875
local terms energy: -314.963131
where:
bonds (distance) C4'-P energy: -47.363
bonds (distance) P-C4' energy: -70.808
flat angles C4'-P-C4' energy: -75.238
flat angles P-C4'-P energy: -43.633
tors. eta vs tors. theta energy: -77.921
Dist. restrs. and SS energy: 6.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -975.913733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.913733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.435155 (E_RNA)
where:
Base-Base interactions energy: -700.864
where: short stacking energy: -261.470
Base-Backbone interact. energy: 2.688
local terms energy: -288.259230
where:
bonds (distance) C4'-P energy: -55.729
bonds (distance) P-C4' energy: -56.424
flat angles C4'-P-C4' energy: -63.599
flat angles P-C4'-P energy: -46.644
tors. eta vs tors. theta energy: -65.864
Dist. restrs. and SS energy: 10.521 (S_DIST_RNA)
chem. 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: -970.110655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.110655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.007442 (E_RNA)
where:
Base-Base interactions energy: -691.954
where: short stacking energy: -261.466
Base-Backbone interact. energy: -1.412
local terms energy: -283.642136
where:
bonds (distance) C4'-P energy: -60.400
bonds (distance) P-C4' energy: -53.743
flat angles C4'-P-C4' energy: -61.004
flat angles P-C4'-P energy: -43.068
tors. eta vs tors. theta energy: -65.427
Dist. restrs. and SS energy: 6.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -925.106536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.106536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.657810 (E_RNA)
where:
Base-Base interactions energy: -656.325
where: short stacking energy: -251.921
Base-Backbone interact. energy: -1.624
local terms energy: -278.709007
where:
bonds (distance) C4'-P energy: -62.320
bonds (distance) P-C4' energy: -49.672
flat angles C4'-P-C4' energy: -58.041
flat angles P-C4'-P energy: -45.020
tors. eta vs tors. theta energy: -63.656
Dist. restrs. and SS energy: 11.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -893.491286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.491286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.910331 (E_RNA)
where:
Base-Base interactions energy: -643.312
where: short stacking energy: -237.568
Base-Backbone interact. energy: 1.713
local terms energy: -263.311388
where:
bonds (distance) C4'-P energy: -54.813
bonds (distance) P-C4' energy: -50.476
flat angles C4'-P-C4' energy: -61.070
flat angles P-C4'-P energy: -33.798
tors. eta vs tors. theta energy: -63.155
Dist. restrs. and SS energy: 11.419 (S_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: 64
Temperature: 0.900000
Total energy: -1270.084474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.084474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.460395 (E_RNA)
where:
Base-Base interactions energy: -896.436
where: short stacking energy: -364.970
Base-Backbone interact. energy: -1.459
local terms energy: -372.565448
where:
bonds (distance) C4'-P energy: -64.064
bonds (distance) P-C4' energy: -65.121
flat angles C4'-P-C4' energy: -79.124
flat angles P-C4'-P energy: -55.270
tors. eta vs tors. theta energy: -108.987
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: 2, replica: 5
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -1252.507431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.507431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.597962 (E_RNA)
where:
Base-Base interactions energy: -879.378
where: short stacking energy: -366.428
Base-Backbone interact. energy: -0.420
local terms energy: -373.799917
where:
bonds (distance) C4'-P energy: -64.688
bonds (distance) P-C4' energy: -73.130
flat angles C4'-P-C4' energy: -72.124
flat angles P-C4'-P energy: -58.495
tors. eta vs tors. theta energy: -105.362
Dist. restrs. and SS energy: 1.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -1197.195335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.195335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.772234 (E_RNA)
where:
Base-Base interactions energy: -844.543
where: short stacking energy: -342.569
Base-Backbone interact. energy: -2.578
local terms energy: -353.651444
where:
bonds (distance) C4'-P energy: -68.313
bonds (distance) P-C4' energy: -65.744
flat angles C4'-P-C4' energy: -69.617
flat angles P-C4'-P energy: -46.512
tors. eta vs tors. theta energy: -103.467
Dist. restrs. and SS energy: 3.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -1125.672285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.672285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.577557 (E_RNA)
where:
Base-Base interactions energy: -823.166
where: short stacking energy: -324.646
Base-Backbone interact. energy: -1.183
local terms energy: -310.229245
where:
bonds (distance) C4'-P energy: -50.835
bonds (distance) P-C4' energy: -65.064
flat angles C4'-P-C4' energy: -67.429
flat angles P-C4'-P energy: -40.796
tors. eta vs tors. theta energy: -86.106
Dist. restrs. and SS energy: 8.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -1129.249330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.249330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.124557 (E_RNA)
where:
Base-Base interactions energy: -804.647
where: short stacking energy: -315.320
Base-Backbone interact. energy: -1.583
local terms energy: -326.894042
where:
bonds (distance) C4'-P energy: -49.580
bonds (distance) P-C4' energy: -66.327
flat angles C4'-P-C4' energy: -71.672
flat angles P-C4'-P energy: -53.368
tors. eta vs tors. theta energy: -85.947
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: 6, replica: 1
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -1043.404862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.404862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.988176 (E_RNA)
where:
Base-Base interactions energy: -730.465
where: short stacking energy: -290.493
Base-Backbone interact. energy: 1.193
local terms energy: -319.715323
where:
bonds (distance) C4'-P energy: -52.359
bonds (distance) P-C4' energy: -69.880
flat angles C4'-P-C4' energy: -64.273
flat angles P-C4'-P energy: -51.106
tors. eta vs tors. theta energy: -82.097
Dist. restrs. and SS energy: 5.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -1003.871387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.871387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.617810 (E_RNA)
where:
Base-Base interactions energy: -714.391
where: short stacking energy: -285.231
Base-Backbone interact. energy: 1.653
local terms energy: -300.880233
where:
bonds (distance) C4'-P energy: -52.876
bonds (distance) P-C4' energy: -60.929
flat angles C4'-P-C4' energy: -72.822
flat angles P-C4'-P energy: -44.328
tors. eta vs tors. theta energy: -69.925
Dist. restrs. and SS energy: 9.746 (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: 7
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -964.399941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.399941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.543884 (E_RNA)
where:
Base-Base interactions energy: -679.350
where: short stacking energy: -270.984
Base-Backbone interact. energy: -1.087
local terms energy: -296.106891
where:
bonds (distance) C4'-P energy: -61.728
bonds (distance) P-C4' energy: -54.633
flat angles C4'-P-C4' energy: -66.253
flat angles P-C4'-P energy: -40.447
tors. eta vs tors. theta energy: -73.046
Dist. restrs. and SS energy: 12.144 (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: 3
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -901.348826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.348826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.105090 (E_RNA)
where:
Base-Base interactions energy: -660.163
where: short stacking energy: -248.987
Base-Backbone interact. energy: 0.808
local terms energy: -250.749870
where:
bonds (distance) C4'-P energy: -40.146
bonds (distance) P-C4' energy: -58.118
flat angles C4'-P-C4' energy: -58.525
flat angles P-C4'-P energy: -35.091
tors. eta vs tors. theta energy: -58.870
Dist. restrs. and SS energy: 8.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -875.718970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.718970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.927680 (E_RNA)
where:
Base-Base interactions energy: -636.795
where: short stacking energy: -248.253
Base-Backbone interact. energy: -1.441
local terms energy: -249.691283
where:
bonds (distance) C4'-P energy: -58.658
bonds (distance) P-C4' energy: -42.003
flat angles C4'-P-C4' energy: -68.441
flat angles P-C4'-P energy: -29.682
tors. eta vs tors. theta energy: -50.908
Dist. restrs. and SS energy: 12.209 (S_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: 65
Temperature: 0.900000
Total energy: -1283.689274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.689274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.559778 (E_RNA)
where:
Base-Base interactions energy: -917.034
where: short stacking energy: -375.108
Base-Backbone interact. energy: -1.505
local terms energy: -366.020890
where:
bonds (distance) C4'-P energy: -61.489
bonds (distance) P-C4' energy: -67.008
flat angles C4'-P-C4' energy: -70.097
flat angles P-C4'-P energy: -56.711
tors. eta vs tors. theta energy: -110.716
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: 2, replica: 5
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -1260.424033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.424033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.870344 (E_RNA)
where:
Base-Base interactions energy: -896.842
where: short stacking energy: -366.671
Base-Backbone interact. energy: -0.496
local terms energy: -363.532606
where:
bonds (distance) C4'-P energy: -67.382
bonds (distance) P-C4' energy: -57.485
flat angles C4'-P-C4' energy: -80.928
flat angles P-C4'-P energy: -56.473
tors. eta vs tors. theta energy: -101.265
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -1201.182515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.182515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.839118 (E_RNA)
where:
Base-Base interactions energy: -856.662
where: short stacking energy: -339.286
Base-Backbone interact. energy: 0.245
local terms energy: -346.422311
where:
bonds (distance) C4'-P energy: -69.555
bonds (distance) P-C4' energy: -60.626
flat angles C4'-P-C4' energy: -68.639
flat angles P-C4'-P energy: -53.719
tors. eta vs tors. theta energy: -93.883
Dist. restrs. and SS energy: 1.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -1160.070391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.070391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.420659 (E_RNA)
where:
Base-Base interactions energy: -827.492
where: short stacking energy: -329.634
Base-Backbone interact. energy: -1.140
local terms energy: -334.788476
where:
bonds (distance) C4'-P energy: -56.320
bonds (distance) P-C4' energy: -65.716
flat angles C4'-P-C4' energy: -71.779
flat angles P-C4'-P energy: -44.627
tors. eta vs tors. theta energy: -96.348
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: 5, replica: 6
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -1101.822327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.822327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.128609 (E_RNA)
where:
Base-Base interactions energy: -770.982
where: short stacking energy: -303.287
Base-Backbone interact. energy: 8.693
local terms energy: -345.839785
where:
bonds (distance) C4'-P energy: -50.782
bonds (distance) P-C4' energy: -75.923
flat angles C4'-P-C4' energy: -80.817
flat angles P-C4'-P energy: -49.288
tors. eta vs tors. theta energy: -89.030
Dist. restrs. and SS energy: 6.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -1012.057116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.057116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.464219 (E_RNA)
where:
Base-Base interactions energy: -709.338
where: short stacking energy: -267.870
Base-Backbone interact. energy: -0.500
local terms energy: -311.626190
where:
bonds (distance) C4'-P energy: -61.910
bonds (distance) P-C4' energy: -67.122
flat angles C4'-P-C4' energy: -67.632
flat angles P-C4'-P energy: -41.586
tors. eta vs tors. theta energy: -73.377
Dist. restrs. and SS energy: 9.407 (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: 1
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -1007.756992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.756992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.161523 (E_RNA)
where:
Base-Base interactions energy: -742.491
where: short stacking energy: -297.883
Base-Backbone interact. energy: 1.425
local terms energy: -272.096192
where:
bonds (distance) C4'-P energy: -51.611
bonds (distance) P-C4' energy: -46.283
flat angles C4'-P-C4' energy: -61.744
flat angles P-C4'-P energy: -36.460
tors. eta vs tors. theta energy: -75.998
Dist. restrs. and SS energy: 5.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -946.259710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.259710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.275272 (E_RNA)
where:
Base-Base interactions energy: -684.440
where: short stacking energy: -264.443
Base-Backbone interact. energy: 0.283
local terms energy: -275.118748
where:
bonds (distance) C4'-P energy: -51.360
bonds (distance) P-C4' energy: -61.039
flat angles C4'-P-C4' energy: -55.681
flat angles P-C4'-P energy: -35.878
tors. eta vs tors. theta energy: -71.160
Dist. restrs. and SS energy: 13.016 (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: 3
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -919.524223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.524223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.536907 (E_RNA)
where:
Base-Base interactions energy: -660.150
where: short stacking energy: -262.330
Base-Backbone interact. energy: -0.700
local terms energy: -267.687474
where:
bonds (distance) C4'-P energy: -48.554
bonds (distance) P-C4' energy: -54.570
flat angles C4'-P-C4' energy: -60.604
flat angles P-C4'-P energy: -35.369
tors. eta vs tors. theta energy: -68.591
Dist. restrs. and SS energy: 9.013 (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: 2
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -871.261830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.261830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.561667 (E_RNA)
where:
Base-Base interactions energy: -629.231
where: short stacking energy: -220.631
Base-Backbone interact. energy: -1.643
local terms energy: -261.687601
where:
bonds (distance) C4'-P energy: -49.332
bonds (distance) P-C4' energy: -60.138
flat angles C4'-P-C4' energy: -61.464
flat angles P-C4'-P energy: -37.138
tors. eta vs tors. theta energy: -53.615
Dist. restrs. and SS energy: 21.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -1269.646285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.646285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.910797 (E_RNA)
where:
Base-Base interactions energy: -898.098
where: short stacking energy: -371.816
Base-Backbone interact. energy: -0.151
local terms energy: -371.661541
where:
bonds (distance) C4'-P energy: -63.608
bonds (distance) P-C4' energy: -56.524
flat angles C4'-P-C4' energy: -83.783
flat angles P-C4'-P energy: -58.628
tors. eta vs tors. theta energy: -109.119
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: 5
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -1269.850470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.850470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.686616 (E_RNA)
where:
Base-Base interactions energy: -887.284
where: short stacking energy: -373.763
Base-Backbone interact. energy: -0.341
local terms energy: -383.061431
where:
bonds (distance) C4'-P energy: -63.477
bonds (distance) P-C4' energy: -78.585
flat angles C4'-P-C4' energy: -82.200
flat angles P-C4'-P energy: -53.131
tors. eta vs tors. theta energy: -105.668
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: 3, replica: 4
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -1195.202301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.202301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.536970 (E_RNA)
where:
Base-Base interactions energy: -838.992
where: short stacking energy: -333.749
Base-Backbone interact. energy: 3.269
local terms energy: -361.813983
where:
bonds (distance) C4'-P energy: -65.409
bonds (distance) P-C4' energy: -65.362
flat angles C4'-P-C4' energy: -69.097
flat angles P-C4'-P energy: -62.055
tors. eta vs tors. theta energy: -99.892
Dist. restrs. and SS energy: 2.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -1162.034850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.034850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.097240 (E_RNA)
where:
Base-Base interactions energy: -837.349
where: short stacking energy: -332.537
Base-Backbone interact. energy: 3.024
local terms energy: -332.773055
where:
bonds (distance) C4'-P energy: -58.099
bonds (distance) P-C4' energy: -58.217
flat angles C4'-P-C4' energy: -74.088
flat angles P-C4'-P energy: -49.127
tors. eta vs tors. theta energy: -93.242
Dist. restrs. and SS energy: 5.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -1110.983408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.983408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.727784 (E_RNA)
where:
Base-Base interactions energy: -795.603
where: short stacking energy: -316.941
Base-Backbone interact. energy: -0.373
local terms energy: -320.752079
where:
bonds (distance) C4'-P energy: -54.527
bonds (distance) P-C4' energy: -62.367
flat angles C4'-P-C4' energy: -61.925
flat angles P-C4'-P energy: -46.368
tors. eta vs tors. theta energy: -95.566
Dist. restrs. and SS energy: 5.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -1032.318447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.318447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.347664 (E_RNA)
where:
Base-Base interactions energy: -739.663
where: short stacking energy: -270.749
Base-Backbone interact. energy: -0.088
local terms energy: -300.597078
where:
bonds (distance) C4'-P energy: -58.822
bonds (distance) P-C4' energy: -67.982
flat angles C4'-P-C4' energy: -59.816
flat angles P-C4'-P energy: -44.944
tors. eta vs tors. theta energy: -69.032
Dist. restrs. and SS energy: 8.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -989.201451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.201451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.175013 (E_RNA)
where:
Base-Base interactions energy: -700.385
where: short stacking energy: -252.096
Base-Backbone interact. energy: 1.864
local terms energy: -299.653804
where:
bonds (distance) C4'-P energy: -60.078
bonds (distance) P-C4' energy: -62.710
flat angles C4'-P-C4' energy: -72.283
flat angles P-C4'-P energy: -36.789
tors. eta vs tors. theta energy: -67.794
Dist. restrs. and SS energy: 8.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -970.287485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.287485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.809370 (E_RNA)
where:
Base-Base interactions energy: -724.842
where: short stacking energy: -289.729
Base-Backbone interact. energy: -1.407
local terms energy: -258.560040
where:
bonds (distance) C4'-P energy: -43.750
bonds (distance) P-C4' energy: -60.515
flat angles C4'-P-C4' energy: -47.339
flat angles P-C4'-P energy: -32.763
tors. eta vs tors. theta energy: -74.193
Dist. restrs. and SS energy: 14.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -913.133850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.133850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.664460 (E_RNA)
where:
Base-Base interactions energy: -655.595
where: short stacking energy: -241.867
Base-Backbone interact. energy: 2.586
local terms energy: -268.655592
where:
bonds (distance) C4'-P energy: -68.215
bonds (distance) P-C4' energy: -50.586
flat angles C4'-P-C4' energy: -46.910
flat angles P-C4'-P energy: -41.623
tors. eta vs tors. theta energy: -61.322
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: 10, replica: 2
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -869.849244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.849244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.863038 (E_RNA)
where:
Base-Base interactions energy: -637.748
where: short stacking energy: -240.270
Base-Backbone interact. energy: 5.482
local terms energy: -251.596814
where:
bonds (distance) C4'-P energy: -57.871
bonds (distance) P-C4' energy: -41.937
flat angles C4'-P-C4' energy: -57.663
flat angles P-C4'-P energy: -30.897
tors. eta vs tors. theta energy: -63.229
Dist. restrs. and SS energy: 14.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -1284.538171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.538171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.245794 (E_RNA)
where:
Base-Base interactions energy: -915.838
where: short stacking energy: -362.072
Base-Backbone interact. energy: -0.349
local terms energy: -369.058248
where:
bonds (distance) C4'-P energy: -72.847
bonds (distance) P-C4' energy: -58.312
flat angles C4'-P-C4' energy: -72.817
flat angles P-C4'-P energy: -52.046
tors. eta vs tors. theta energy: -113.036
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: 2, replica: 5
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -1259.705799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.705799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.026034 (E_RNA)
where:
Base-Base interactions energy: -895.288
where: short stacking energy: -372.043
Base-Backbone interact. energy: -0.892
local terms energy: -364.846288
where:
bonds (distance) C4'-P energy: -67.398
bonds (distance) P-C4' energy: -68.337
flat angles C4'-P-C4' energy: -75.039
flat angles P-C4'-P energy: -50.066
tors. eta vs tors. theta energy: -104.006
Dist. restrs. and SS energy: 1.320 (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: 4
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -1189.786557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.786557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.748057 (E_RNA)
where:
Base-Base interactions energy: -845.843
where: short stacking energy: -359.269
Base-Backbone interact. energy: -0.821
local terms energy: -346.083879
where:
bonds (distance) C4'-P energy: -55.270
bonds (distance) P-C4' energy: -52.003
flat angles C4'-P-C4' energy: -80.825
flat angles P-C4'-P energy: -52.075
tors. eta vs tors. theta energy: -105.910
Dist. restrs. and SS energy: 2.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -1160.197162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.197162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.884613 (E_RNA)
where:
Base-Base interactions energy: -827.248
where: short stacking energy: -325.300
Base-Backbone interact. energy: -0.783
local terms energy: -333.853912
where:
bonds (distance) C4'-P energy: -47.013
bonds (distance) P-C4' energy: -69.698
flat angles C4'-P-C4' energy: -70.229
flat angles P-C4'-P energy: -53.759
tors. eta vs tors. theta energy: -93.154
Dist. restrs. and SS energy: 1.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -1112.392726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.392726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.860811 (E_RNA)
where:
Base-Base interactions energy: -797.558
where: short stacking energy: -308.768
Base-Backbone interact. energy: 1.514
local terms energy: -321.816122
where:
bonds (distance) C4'-P energy: -62.422
bonds (distance) P-C4' energy: -43.121
flat angles C4'-P-C4' energy: -73.641
flat angles P-C4'-P energy: -47.732
tors. eta vs tors. theta energy: -94.900
Dist. restrs. and SS energy: 5.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -1021.985824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.985824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.867401 (E_RNA)
where:
Base-Base interactions energy: -747.749
where: short stacking energy: -294.726
Base-Backbone interact. energy: 5.153
local terms energy: -285.271874
where:
bonds (distance) C4'-P energy: -39.051
bonds (distance) P-C4' energy: -61.448
flat angles C4'-P-C4' energy: -64.647
flat angles P-C4'-P energy: -41.393
tors. eta vs tors. theta energy: -78.733
Dist. restrs. and SS energy: 5.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -1021.414711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.414711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.756126 (E_RNA)
where:
Base-Base interactions energy: -732.100
where: short stacking energy: -284.215
Base-Backbone interact. energy: -0.903
local terms energy: -294.752771
where:
bonds (distance) C4'-P energy: -58.987
bonds (distance) P-C4' energy: -60.004
flat angles C4'-P-C4' energy: -63.882
flat angles P-C4'-P energy: -36.883
tors. eta vs tors. theta energy: -74.997
Dist. restrs. and SS energy: 6.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -950.006257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.006257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.043338 (E_RNA)
where:
Base-Base interactions energy: -699.617
where: short stacking energy: -261.036
Base-Backbone interact. energy: -0.975
local terms energy: -256.450697
where:
bonds (distance) C4'-P energy: -50.220
bonds (distance) P-C4' energy: -48.684
flat angles C4'-P-C4' energy: -54.478
flat angles P-C4'-P energy: -30.114
tors. eta vs tors. theta energy: -72.955
Dist. restrs. and SS energy: 7.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -925.133376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.133376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.070121 (E_RNA)
where:
Base-Base interactions energy: -671.436
where: short stacking energy: -247.193
Base-Backbone interact. energy: -0.317
local terms energy: -260.317388
where:
bonds (distance) C4'-P energy: -48.914
bonds (distance) P-C4' energy: -47.807
flat angles C4'-P-C4' energy: -55.749
flat angles P-C4'-P energy: -39.719
tors. eta vs tors. theta energy: -68.127
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: 10, replica: 2
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -914.934105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.934105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.919801 (E_RNA)
where:
Base-Base interactions energy: -662.883
where: short stacking energy: -250.143
Base-Backbone interact. energy: 0.071
local terms energy: -260.107676
where:
bonds (distance) C4'-P energy: -55.576
bonds (distance) P-C4' energy: -54.383
flat angles C4'-P-C4' energy: -54.635
flat angles P-C4'-P energy: -38.380
tors. eta vs tors. theta energy: -57.134
Dist. restrs. and SS energy: 7.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -1296.592784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.592784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.531333 (E_RNA)
where:
Base-Base interactions energy: -902.902
where: short stacking energy: -377.385
Base-Backbone interact. energy: -0.850
local terms energy: -393.779433
where:
bonds (distance) C4'-P energy: -73.290
bonds (distance) P-C4' energy: -80.533
flat angles C4'-P-C4' energy: -71.000
flat angles P-C4'-P energy: -49.509
tors. eta vs tors. theta energy: -119.448
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: 2, replica: 5
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -1253.282322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.282322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.363775 (E_RNA)
where:
Base-Base interactions energy: -875.060
where: short stacking energy: -366.419
Base-Backbone interact. energy: -0.266
local terms energy: -379.037372
where:
bonds (distance) C4'-P energy: -62.649
bonds (distance) P-C4' energy: -70.711
flat angles C4'-P-C4' energy: -80.122
flat angles P-C4'-P energy: -54.713
tors. eta vs tors. theta energy: -110.843
Dist. restrs. and SS energy: 1.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -1171.488689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.488689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.055519 (E_RNA)
where:
Base-Base interactions energy: -839.025
where: short stacking energy: -330.219
Base-Backbone interact. energy: -0.226
local terms energy: -332.804130
where:
bonds (distance) C4'-P energy: -55.671
bonds (distance) P-C4' energy: -64.335
flat angles C4'-P-C4' energy: -77.384
flat angles P-C4'-P energy: -46.507
tors. eta vs tors. theta energy: -88.907
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: 4, replica: 10
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -1129.526746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.526746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.805560 (E_RNA)
where:
Base-Base interactions energy: -804.797
where: short stacking energy: -315.706
Base-Backbone interact. energy: -1.253
local terms energy: -325.755604
where:
bonds (distance) C4'-P energy: -54.579
bonds (distance) P-C4' energy: -64.561
flat angles C4'-P-C4' energy: -67.141
flat angles P-C4'-P energy: -47.882
tors. eta vs tors. theta energy: -91.592
Dist. restrs. and SS energy: 2.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -1131.575301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.575301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.810200 (E_RNA)
where:
Base-Base interactions energy: -807.375
where: short stacking energy: -313.430
Base-Backbone interact. energy: -1.682
local terms energy: -329.753252
where:
bonds (distance) C4'-P energy: -57.556
bonds (distance) P-C4' energy: -57.339
flat angles C4'-P-C4' energy: -76.525
flat angles P-C4'-P energy: -49.265
tors. eta vs tors. theta energy: -89.069
Dist. restrs. and SS energy: 7.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -1034.685336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.685336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.452858 (E_RNA)
where:
Base-Base interactions energy: -747.666
where: short stacking energy: -305.661
Base-Backbone interact. energy: -1.319
local terms energy: -293.467390
where:
bonds (distance) C4'-P energy: -64.007
bonds (distance) P-C4' energy: -54.132
flat angles C4'-P-C4' energy: -55.842
flat angles P-C4'-P energy: -35.866
tors. eta vs tors. theta energy: -83.619
Dist. restrs. and SS energy: 7.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -1027.595437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.595437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.808835 (E_RNA)
where:
Base-Base interactions energy: -731.216
where: short stacking energy: -254.198
Base-Backbone interact. energy: -0.366
local terms energy: -300.226707
where:
bonds (distance) C4'-P energy: -56.986
bonds (distance) P-C4' energy: -62.522
flat angles C4'-P-C4' energy: -60.407
flat angles P-C4'-P energy: -47.021
tors. eta vs tors. theta energy: -73.291
Dist. restrs. and SS energy: 4.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -933.105319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.105319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.231775 (E_RNA)
where:
Base-Base interactions energy: -654.624
where: short stacking energy: -256.385
Base-Backbone interact. energy: -2.590
local terms energy: -291.017183
where:
bonds (distance) C4'-P energy: -67.004
bonds (distance) P-C4' energy: -58.837
flat angles C4'-P-C4' energy: -60.299
flat angles P-C4'-P energy: -34.896
tors. eta vs tors. theta energy: -69.981
Dist. restrs. and SS energy: 15.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -932.098942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.098942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.249384 (E_RNA)
where:
Base-Base interactions energy: -673.822
where: short stacking energy: -268.615
Base-Backbone interact. energy: -0.571
local terms energy: -267.856357
where:
bonds (distance) C4'-P energy: -47.618
bonds (distance) P-C4' energy: -68.136
flat angles C4'-P-C4' energy: -52.559
flat angles P-C4'-P energy: -31.996
tors. eta vs tors. theta energy: -67.548
Dist. restrs. and SS energy: 10.150 (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: 2
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -908.826392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.826392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.173188 (E_RNA)
where:
Base-Base interactions energy: -653.930
where: short stacking energy: -257.119
Base-Backbone interact. energy: -2.335
local terms energy: -269.908189
where:
bonds (distance) C4'-P energy: -61.951
bonds (distance) P-C4' energy: -60.999
flat angles C4'-P-C4' energy: -58.251
flat angles P-C4'-P energy: -26.135
tors. eta vs tors. theta energy: -62.572
Dist. restrs. and SS energy: 17.347 (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: 69
Temperature: 0.900000
Total energy: -1280.328620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.328620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.047182 (E_RNA)
where:
Base-Base interactions energy: -892.840
where: short stacking energy: -372.085
Base-Backbone interact. energy: -0.682
local terms energy: -387.525300
where:
bonds (distance) C4'-P energy: -71.317
bonds (distance) P-C4' energy: -72.526
flat angles C4'-P-C4' energy: -75.294
flat angles P-C4'-P energy: -57.396
tors. eta vs tors. theta energy: -110.992
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -1265.645730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.645730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.698973 (E_RNA)
where:
Base-Base interactions energy: -889.772
where: short stacking energy: -377.078
Base-Backbone interact. energy: -3.445
local terms energy: -373.481890
where:
bonds (distance) C4'-P energy: -64.306
bonds (distance) P-C4' energy: -70.912
flat angles C4'-P-C4' energy: -75.748
flat angles P-C4'-P energy: -58.239
tors. eta vs tors. theta energy: -104.277
Dist. restrs. and SS energy: 1.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -1192.568785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.568785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.275593 (E_RNA)
where:
Base-Base interactions energy: -845.652
where: short stacking energy: -335.360
Base-Backbone interact. energy: -1.344
local terms energy: -349.280035
where:
bonds (distance) C4'-P energy: -54.727
bonds (distance) P-C4' energy: -66.167
flat angles C4'-P-C4' energy: -69.512
flat angles P-C4'-P energy: -55.701
tors. eta vs tors. theta energy: -103.173
Dist. restrs. and SS energy: 3.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -1167.323872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.323872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.574631 (E_RNA)
where:
Base-Base interactions energy: -835.775
where: short stacking energy: -339.648
Base-Backbone interact. energy: 0.391
local terms energy: -334.190183
where:
bonds (distance) C4'-P energy: -49.414
bonds (distance) P-C4' energy: -64.521
flat angles C4'-P-C4' energy: -73.929
flat angles P-C4'-P energy: -46.518
tors. eta vs tors. theta energy: -99.809
Dist. restrs. and SS energy: 2.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -1121.115234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.115234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.561098 (E_RNA)
where:
Base-Base interactions energy: -812.888
where: short stacking energy: -312.025
Base-Backbone interact. energy: 2.152
local terms energy: -316.824797
where:
bonds (distance) C4'-P energy: -51.993
bonds (distance) P-C4' energy: -56.485
flat angles C4'-P-C4' energy: -71.067
flat angles P-C4'-P energy: -54.668
tors. eta vs tors. theta energy: -82.612
Dist. restrs. and SS energy: 6.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -1028.078018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.078018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.101822 (E_RNA)
where:
Base-Base interactions energy: -725.481
where: short stacking energy: -301.090
Base-Backbone interact. energy: -1.893
local terms energy: -312.727587
where:
bonds (distance) C4'-P energy: -61.671
bonds (distance) P-C4' energy: -60.031
flat angles C4'-P-C4' energy: -70.710
flat angles P-C4'-P energy: -42.246
tors. eta vs tors. theta energy: -78.069
Dist. restrs. and SS energy: 12.024 (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: 7
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -972.822250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.822250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.409792 (E_RNA)
where:
Base-Base interactions energy: -687.149
where: short stacking energy: -250.618
Base-Backbone interact. energy: 0.467
local terms energy: -294.727800
where:
bonds (distance) C4'-P energy: -57.072
bonds (distance) P-C4' energy: -65.734
flat angles C4'-P-C4' energy: -61.511
flat angles P-C4'-P energy: -39.525
tors. eta vs tors. theta energy: -70.887
Dist. restrs. and SS energy: 8.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -961.615685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.615685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.738446 (E_RNA)
where:
Base-Base interactions energy: -693.875
where: short stacking energy: -268.783
Base-Backbone interact. energy: -0.105
local terms energy: -273.758441
where:
bonds (distance) C4'-P energy: -49.121
bonds (distance) P-C4' energy: -56.852
flat angles C4'-P-C4' energy: -54.544
flat angles P-C4'-P energy: -34.431
tors. eta vs tors. theta energy: -78.811
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: 9, replica: 1
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -886.755042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.755042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.680328 (E_RNA)
where:
Base-Base interactions energy: -632.528
where: short stacking energy: -250.323
Base-Backbone interact. energy: 0.014
local terms energy: -267.165646
where:
bonds (distance) C4'-P energy: -50.255
bonds (distance) P-C4' energy: -43.834
flat angles C4'-P-C4' energy: -67.929
flat angles P-C4'-P energy: -42.362
tors. eta vs tors. theta energy: -62.786
Dist. restrs. and SS energy: 12.925 (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: 2
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -930.213553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.213553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.412211 (E_RNA)
where:
Base-Base interactions energy: -669.121
where: short stacking energy: -263.247
Base-Backbone interact. energy: -1.081
local terms energy: -265.210633
where:
bonds (distance) C4'-P energy: -52.708
bonds (distance) P-C4' energy: -52.359
flat angles C4'-P-C4' energy: -52.277
flat angles P-C4'-P energy: -45.493
tors. eta vs tors. theta energy: -62.373
Dist. restrs. and SS energy: 5.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -1282.122569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.122569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.589307 (E_RNA)
where:
Base-Base interactions energy: -908.147
where: short stacking energy: -368.861
Base-Backbone interact. energy: -0.080
local terms energy: -374.362535
where:
bonds (distance) C4'-P energy: -68.831
bonds (distance) P-C4' energy: -71.186
flat angles C4'-P-C4' energy: -75.303
flat angles P-C4'-P energy: -52.413
tors. eta vs tors. theta energy: -106.629
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: 2, replica: 5
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -1258.001045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.001045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.118400 (E_RNA)
where:
Base-Base interactions energy: -896.940
where: short stacking energy: -368.938
Base-Backbone interact. energy: 0.359
local terms energy: -362.536618
where:
bonds (distance) C4'-P energy: -58.747
bonds (distance) P-C4' energy: -66.612
flat angles C4'-P-C4' energy: -77.422
flat angles P-C4'-P energy: -54.156
tors. eta vs tors. theta energy: -105.600
Dist. restrs. and SS energy: 1.117 (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: 4
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -1212.136037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.136037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.417730 (E_RNA)
where:
Base-Base interactions energy: -869.463
where: short stacking energy: -351.288
Base-Backbone interact. energy: -1.422
local terms energy: -344.533064
where:
bonds (distance) C4'-P energy: -62.977
bonds (distance) P-C4' energy: -60.180
flat angles C4'-P-C4' energy: -74.202
flat angles P-C4'-P energy: -44.720
tors. eta vs tors. theta energy: -102.454
Dist. restrs. and SS energy: 3.282 (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: 10
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -1163.540867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.540867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.677462 (E_RNA)
where:
Base-Base interactions energy: -828.318
where: short stacking energy: -344.764
Base-Backbone interact. energy: 1.229
local terms energy: -337.589047
where:
bonds (distance) C4'-P energy: -56.941
bonds (distance) P-C4' energy: -62.950
flat angles C4'-P-C4' energy: -73.017
flat angles P-C4'-P energy: -48.536
tors. eta vs tors. theta energy: -96.144
Dist. restrs. and SS energy: 1.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -1122.664657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.664657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.595017 (E_RNA)
where:
Base-Base interactions energy: -816.041
where: short stacking energy: -315.483
Base-Backbone interact. energy: -1.186
local terms energy: -307.367710
where:
bonds (distance) C4'-P energy: -53.842
bonds (distance) P-C4' energy: -49.795
flat angles C4'-P-C4' energy: -68.387
flat angles P-C4'-P energy: -50.201
tors. eta vs tors. theta energy: -85.143
Dist. restrs. and SS energy: 1.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -1018.020101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.020101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.737818 (E_RNA)
where:
Base-Base interactions energy: -738.204
where: short stacking energy: -276.594
Base-Backbone interact. energy: -0.858
local terms energy: -286.675498
where:
bonds (distance) C4'-P energy: -58.692
bonds (distance) P-C4' energy: -63.953
flat angles C4'-P-C4' energy: -58.131
flat angles P-C4'-P energy: -35.446
tors. eta vs tors. theta energy: -70.454
Dist. restrs. and SS energy: 7.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -1008.573096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.573096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.583080 (E_RNA)
where:
Base-Base interactions energy: -732.179
where: short stacking energy: -271.778
Base-Backbone interact. energy: -2.129
local terms energy: -280.275278
where:
bonds (distance) C4'-P energy: -40.761
bonds (distance) P-C4' energy: -58.211
flat angles C4'-P-C4' energy: -79.306
flat angles P-C4'-P energy: -30.941
tors. eta vs tors. theta energy: -71.056
Dist. restrs. and SS energy: 6.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -925.967282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.967282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.039984 (E_RNA)
where:
Base-Base interactions energy: -643.252
where: short stacking energy: -255.276
Base-Backbone interact. energy: -0.634
local terms energy: -290.153897
where:
bonds (distance) C4'-P energy: -59.479
bonds (distance) P-C4' energy: -56.670
flat angles C4'-P-C4' energy: -60.311
flat angles P-C4'-P energy: -36.666
tors. eta vs tors. theta energy: -77.027
Dist. restrs. and SS energy: 8.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -894.579836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.579836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.775142 (E_RNA)
where:
Base-Base interactions energy: -644.733
where: short stacking energy: -241.970
Base-Backbone interact. energy: 0.629
local terms energy: -260.670843
where:
bonds (distance) C4'-P energy: -47.806
bonds (distance) P-C4' energy: -47.725
flat angles C4'-P-C4' energy: -61.958
flat angles P-C4'-P energy: -37.883
tors. eta vs tors. theta energy: -65.299
Dist. restrs. and SS energy: 10.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -878.084323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.084323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.358767 (E_RNA)
where:
Base-Base interactions energy: -633.091
where: short stacking energy: -247.897
Base-Backbone interact. energy: -0.274
local terms energy: -266.993461
where:
bonds (distance) C4'-P energy: -60.019
bonds (distance) P-C4' energy: -54.642
flat angles C4'-P-C4' energy: -55.671
flat angles P-C4'-P energy: -31.041
tors. eta vs tors. theta energy: -65.620
Dist. restrs. and SS energy: 22.274 (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: 71
Temperature: 0.900000
Total energy: -1295.674491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.674491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.005510 (E_RNA)
where:
Base-Base interactions energy: -925.248
where: short stacking energy: -385.304
Base-Backbone interact. energy: -0.730
local terms energy: -370.027440
where:
bonds (distance) C4'-P energy: -64.080
bonds (distance) P-C4' energy: -72.225
flat angles C4'-P-C4' energy: -68.281
flat angles P-C4'-P energy: -54.466
tors. eta vs tors. theta energy: -110.975
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -1253.011600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.011600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.401160 (E_RNA)
where:
Base-Base interactions energy: -888.073
where: short stacking energy: -371.328
Base-Backbone interact. energy: -0.284
local terms energy: -366.677552
where:
bonds (distance) C4'-P energy: -51.364
bonds (distance) P-C4' energy: -67.453
flat angles C4'-P-C4' energy: -76.127
flat angles P-C4'-P energy: -60.476
tors. eta vs tors. theta energy: -111.258
Dist. restrs. and SS energy: 1.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -1216.646741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.646741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.487760 (E_RNA)
where:
Base-Base interactions energy: -880.796
where: short stacking energy: -355.311
Base-Backbone interact. energy: -1.542
local terms energy: -335.150062
where:
bonds (distance) C4'-P energy: -58.786
bonds (distance) P-C4' energy: -53.062
flat angles C4'-P-C4' energy: -76.793
flat angles P-C4'-P energy: -46.304
tors. eta vs tors. theta energy: -100.205
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: 4, replica: 6
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -1148.770875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.770875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.174414 (E_RNA)
where:
Base-Base interactions energy: -808.939
where: short stacking energy: -330.737
Base-Backbone interact. energy: -0.294
local terms energy: -341.941049
where:
bonds (distance) C4'-P energy: -67.672
bonds (distance) P-C4' energy: -60.150
flat angles C4'-P-C4' energy: -68.289
flat angles P-C4'-P energy: -47.406
tors. eta vs tors. theta energy: -98.424
Dist. restrs. and SS energy: 2.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -1159.007331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.007331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.635640 (E_RNA)
where:
Base-Base interactions energy: -819.026
where: short stacking energy: -336.676
Base-Backbone interact. energy: 1.512
local terms energy: -346.121753
where:
bonds (distance) C4'-P energy: -59.718
bonds (distance) P-C4' energy: -61.158
flat angles C4'-P-C4' energy: -71.623
flat angles P-C4'-P energy: -55.347
tors. eta vs tors. theta energy: -98.276
Dist. restrs. and SS energy: 4.628 (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: 71
Temperature: 1.150000
Total energy: -1025.230228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.230228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.564148 (E_RNA)
where:
Base-Base interactions energy: -734.410
where: short stacking energy: -274.451
Base-Backbone interact. energy: -0.401
local terms energy: -296.753603
where:
bonds (distance) C4'-P energy: -57.091
bonds (distance) P-C4' energy: -60.999
flat angles C4'-P-C4' energy: -61.516
flat angles P-C4'-P energy: -39.909
tors. eta vs tors. theta energy: -77.240
Dist. restrs. and SS energy: 6.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -1005.279456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.279456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.821402 (E_RNA)
where:
Base-Base interactions energy: -733.059
where: short stacking energy: -271.214
Base-Backbone interact. energy: -1.431
local terms energy: -280.331933
where:
bonds (distance) C4'-P energy: -51.290
bonds (distance) P-C4' energy: -56.029
flat angles C4'-P-C4' energy: -60.538
flat angles P-C4'-P energy: -37.215
tors. eta vs tors. theta energy: -75.261
Dist. restrs. and SS energy: 9.542 (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: 7
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -954.910943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.910943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.683582 (E_RNA)
where:
Base-Base interactions energy: -678.715
where: short stacking energy: -264.504
Base-Backbone interact. energy: 2.850
local terms energy: -285.818018
where:
bonds (distance) C4'-P energy: -57.178
bonds (distance) P-C4' energy: -62.378
flat angles C4'-P-C4' energy: -65.826
flat angles P-C4'-P energy: -32.628
tors. eta vs tors. theta energy: -67.809
Dist. restrs. and SS energy: 6.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -903.476189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.476189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.764888 (E_RNA)
where:
Base-Base interactions energy: -628.925
where: short stacking energy: -245.203
Base-Backbone interact. energy: -0.459
local terms energy: -284.381588
where:
bonds (distance) C4'-P energy: -47.946
bonds (distance) P-C4' energy: -49.911
flat angles C4'-P-C4' energy: -76.806
flat angles P-C4'-P energy: -35.266
tors. eta vs tors. theta energy: -74.453
Dist. restrs. and SS energy: 10.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -894.206562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.206562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.564293 (E_RNA)
where:
Base-Base interactions energy: -637.476
where: short stacking energy: -240.960
Base-Backbone interact. energy: 1.807
local terms energy: -263.895364
where:
bonds (distance) C4'-P energy: -52.939
bonds (distance) P-C4' energy: -54.422
flat angles C4'-P-C4' energy: -57.378
flat angles P-C4'-P energy: -37.243
tors. eta vs tors. theta energy: -61.913
Dist. restrs. and SS energy: 5.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -1292.469949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.469949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.998645 (E_RNA)
where:
Base-Base interactions energy: -904.387
where: short stacking energy: -373.309
Base-Backbone interact. energy: -0.384
local terms energy: -388.227062
where:
bonds (distance) C4'-P energy: -67.083
bonds (distance) P-C4' energy: -74.096
flat angles C4'-P-C4' energy: -71.766
flat angles P-C4'-P energy: -63.691
tors. eta vs tors. theta energy: -111.591
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: 2, replica: 5
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -1263.848917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.848917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.297240 (E_RNA)
where:
Base-Base interactions energy: -892.302
where: short stacking energy: -369.440
Base-Backbone interact. energy: 2.140
local terms energy: -375.687537
where:
bonds (distance) C4'-P energy: -59.399
bonds (distance) P-C4' energy: -73.194
flat angles C4'-P-C4' energy: -76.078
flat angles P-C4'-P energy: -58.468
tors. eta vs tors. theta energy: -108.548
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -1236.461720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.461720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.767859 (E_RNA)
where:
Base-Base interactions energy: -866.920
where: short stacking energy: -336.843
Base-Backbone interact. energy: -1.997
local terms energy: -368.850621
where:
bonds (distance) C4'-P energy: -65.366
bonds (distance) P-C4' energy: -75.639
flat angles C4'-P-C4' energy: -77.558
flat angles P-C4'-P energy: -48.308
tors. eta vs tors. theta energy: -101.979
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: 4, replica: 6
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -1160.116710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.116710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.005310 (E_RNA)
where:
Base-Base interactions energy: -819.055
where: short stacking energy: -332.616
Base-Backbone interact. energy: 0.234
local terms energy: -344.184256
where:
bonds (distance) C4'-P energy: -65.291
bonds (distance) P-C4' energy: -65.712
flat angles C4'-P-C4' energy: -70.547
flat angles P-C4'-P energy: -44.697
tors. eta vs tors. theta energy: -97.938
Dist. restrs. and SS energy: 2.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -1157.945868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.945868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.352839 (E_RNA)
where:
Base-Base interactions energy: -821.127
where: short stacking energy: -320.747
Base-Backbone interact. energy: -1.392
local terms energy: -336.833225
where:
bonds (distance) C4'-P energy: -64.372
bonds (distance) P-C4' energy: -54.999
flat angles C4'-P-C4' energy: -70.019
flat angles P-C4'-P energy: -48.519
tors. eta vs tors. theta energy: -98.923
Dist. restrs. and SS energy: 1.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -1018.127630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.127630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.463973 (E_RNA)
where:
Base-Base interactions energy: -719.999
where: short stacking energy: -290.511
Base-Backbone interact. energy: -2.507
local terms energy: -304.958627
where:
bonds (distance) C4'-P energy: -58.843
bonds (distance) P-C4' energy: -62.020
flat angles C4'-P-C4' energy: -73.497
flat angles P-C4'-P energy: -39.914
tors. eta vs tors. theta energy: -70.686
Dist. restrs. and SS energy: 9.336 (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: 3
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -1023.083448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.083448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.663505 (E_RNA)
where:
Base-Base interactions energy: -735.845
where: short stacking energy: -293.681
Base-Backbone interact. energy: -0.929
local terms energy: -292.889635
where:
bonds (distance) C4'-P energy: -53.455
bonds (distance) P-C4' energy: -54.353
flat angles C4'-P-C4' energy: -60.551
flat angles P-C4'-P energy: -45.605
tors. eta vs tors. theta energy: -78.926
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: 8, replica: 7
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -962.487826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.487826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.470557 (E_RNA)
where:
Base-Base interactions energy: -680.513
where: short stacking energy: -252.501
Base-Backbone interact. energy: -0.509
local terms energy: -290.449465
where:
bonds (distance) C4'-P energy: -59.226
bonds (distance) P-C4' energy: -61.716
flat angles C4'-P-C4' energy: -62.325
flat angles P-C4'-P energy: -41.017
tors. eta vs tors. theta energy: -66.165
Dist. restrs. and SS energy: 8.983 (S_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: 72
Temperature: 1.300000
Total energy: -947.186988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.186988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.999971 (E_RNA)
where:
Base-Base interactions energy: -680.909
where: short stacking energy: -251.563
Base-Backbone interact. energy: -0.124
local terms energy: -271.967345
where:
bonds (distance) C4'-P energy: -59.801
bonds (distance) P-C4' energy: -54.796
flat angles C4'-P-C4' energy: -56.809
flat angles P-C4'-P energy: -37.440
tors. eta vs tors. theta energy: -63.122
Dist. restrs. and SS energy: 5.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -919.723091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.723091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.118915 (E_RNA)
where:
Base-Base interactions energy: -669.084
where: short stacking energy: -262.844
Base-Backbone interact. energy: 6.885
local terms energy: -266.919843
where:
bonds (distance) C4'-P energy: -52.214
bonds (distance) P-C4' energy: -54.791
flat angles C4'-P-C4' energy: -58.308
flat angles P-C4'-P energy: -30.963
tors. eta vs tors. theta energy: -70.643
Dist. restrs. and SS energy: 9.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -1276.717652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.717652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.421672 (E_RNA)
where:
Base-Base interactions energy: -897.000
where: short stacking energy: -379.883
Base-Backbone interact. energy: -0.043
local terms energy: -380.378660
where:
bonds (distance) C4'-P energy: -64.016
bonds (distance) P-C4' energy: -69.527
flat angles C4'-P-C4' energy: -72.777
flat angles P-C4'-P energy: -56.859
tors. eta vs tors. theta energy: -117.200
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: 2, replica: 5
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -1258.349454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.349454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.941008 (E_RNA)
where:
Base-Base interactions energy: -903.873
where: short stacking energy: -364.936
Base-Backbone interact. energy: 3.571
local terms energy: -358.666067
where:
bonds (distance) C4'-P energy: -59.234
bonds (distance) P-C4' energy: -68.599
flat angles C4'-P-C4' energy: -77.125
flat angles P-C4'-P energy: -51.148
tors. eta vs tors. theta energy: -102.560
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -1233.503195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.503195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.680476 (E_RNA)
where:
Base-Base interactions energy: -868.223
where: short stacking energy: -356.402
Base-Backbone interact. energy: 0.452
local terms energy: -367.909163
where:
bonds (distance) C4'-P energy: -62.387
bonds (distance) P-C4' energy: -64.671
flat angles C4'-P-C4' energy: -77.721
flat angles P-C4'-P energy: -56.746
tors. eta vs tors. theta energy: -106.384
Dist. restrs. and SS energy: 2.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -1149.380356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.380356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.613274 (E_RNA)
where:
Base-Base interactions energy: -822.490
where: short stacking energy: -336.736
Base-Backbone interact. energy: -2.418
local terms energy: -327.704503
where:
bonds (distance) C4'-P energy: -60.735
bonds (distance) P-C4' energy: -55.409
flat angles C4'-P-C4' energy: -72.122
flat angles P-C4'-P energy: -46.279
tors. eta vs tors. theta energy: -93.159
Dist. restrs. and SS energy: 3.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -1137.057938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.057938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.752127 (E_RNA)
where:
Base-Base interactions energy: -826.263
where: short stacking energy: -341.569
Base-Backbone interact. energy: -0.035
local terms energy: -313.453399
where:
bonds (distance) C4'-P energy: -50.959
bonds (distance) P-C4' energy: -60.659
flat angles C4'-P-C4' energy: -56.553
flat angles P-C4'-P energy: -50.438
tors. eta vs tors. theta energy: -94.844
Dist. restrs. and SS energy: 2.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -1051.284562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.284562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.048674 (E_RNA)
where:
Base-Base interactions energy: -767.271
where: short stacking energy: -293.622
Base-Backbone interact. energy: 1.539
local terms energy: -290.316513
where:
bonds (distance) C4'-P energy: -52.146
bonds (distance) P-C4' energy: -45.843
flat angles C4'-P-C4' energy: -64.439
flat angles P-C4'-P energy: -41.836
tors. eta vs tors. theta energy: -86.053
Dist. restrs. and SS energy: 4.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -983.519829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.519829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.226015 (E_RNA)
where:
Base-Base interactions energy: -694.159
where: short stacking energy: -271.026
Base-Backbone interact. energy: 2.777
local terms energy: -296.844011
where:
bonds (distance) C4'-P energy: -58.485
bonds (distance) P-C4' energy: -63.393
flat angles C4'-P-C4' energy: -64.530
flat angles P-C4'-P energy: -34.626
tors. eta vs tors. theta energy: -75.810
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: 8, replica: 1
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -1014.334972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.334972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.098482 (E_RNA)
where:
Base-Base interactions energy: -749.435
where: short stacking energy: -300.745
Base-Backbone interact. energy: -0.672
local terms energy: -270.990625
where:
bonds (distance) C4'-P energy: -44.323
bonds (distance) P-C4' energy: -46.706
flat angles C4'-P-C4' energy: -56.715
flat angles P-C4'-P energy: -41.214
tors. eta vs tors. theta energy: -82.033
Dist. restrs. and SS energy: 6.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -930.607752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.607752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.328675 (E_RNA)
where:
Base-Base interactions energy: -634.695
where: short stacking energy: -245.947
Base-Backbone interact. energy: -2.796
local terms energy: -302.837852
where:
bonds (distance) C4'-P energy: -61.755
bonds (distance) P-C4' energy: -56.443
flat angles C4'-P-C4' energy: -71.007
flat angles P-C4'-P energy: -41.427
tors. eta vs tors. theta energy: -72.205
Dist. restrs. and SS energy: 9.721 (S_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: 73
Temperature: 1.350000
Total energy: -930.091998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.091998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.905235 (E_RNA)
where:
Base-Base interactions energy: -655.579
where: short stacking energy: -249.660
Base-Backbone interact. energy: -0.970
local terms energy: -278.355753
where:
bonds (distance) C4'-P energy: -55.128
bonds (distance) P-C4' energy: -57.189
flat angles C4'-P-C4' energy: -52.661
flat angles P-C4'-P energy: -43.131
tors. eta vs tors. theta energy: -70.247
Dist. restrs. and SS energy: 4.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -1292.692056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.692056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.296467 (E_RNA)
where:
Base-Base interactions energy: -914.289
where: short stacking energy: -378.114
Base-Backbone interact. energy: -1.074
local terms energy: -378.932760
where:
bonds (distance) C4'-P energy: -59.129
bonds (distance) P-C4' energy: -71.405
flat angles C4'-P-C4' energy: -76.583
flat angles P-C4'-P energy: -54.988
tors. eta vs tors. theta energy: -116.827
Dist. restrs. and SS energy: 1.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -1259.414048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.414048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.721367 (E_RNA)
where:
Base-Base interactions energy: -906.205
where: short stacking energy: -367.845
Base-Backbone interact. energy: 0.854
local terms energy: -355.370135
where:
bonds (distance) C4'-P energy: -57.643
bonds (distance) P-C4' energy: -59.056
flat angles C4'-P-C4' energy: -79.310
flat angles P-C4'-P energy: -51.242
tors. eta vs tors. theta energy: -108.119
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: 3, replica: 4
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -1212.578502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.578502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.554230 (E_RNA)
where:
Base-Base interactions energy: -860.186
where: short stacking energy: -341.001
Base-Backbone interact. energy: -2.122
local terms energy: -352.246918
where:
bonds (distance) C4'-P energy: -70.332
bonds (distance) P-C4' energy: -53.810
flat angles C4'-P-C4' energy: -76.863
flat angles P-C4'-P energy: -46.546
tors. eta vs tors. theta energy: -104.696
Dist. restrs. and SS energy: 1.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -1156.607293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.607293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.551130 (E_RNA)
where:
Base-Base interactions energy: -817.540
where: short stacking energy: -321.974
Base-Backbone interact. energy: -1.322
local terms energy: -345.689968
where:
bonds (distance) C4'-P energy: -64.541
bonds (distance) P-C4' energy: -68.297
flat angles C4'-P-C4' energy: -63.933
flat angles P-C4'-P energy: -48.022
tors. eta vs tors. theta energy: -100.897
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: 5, replica: 10
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -1150.363843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.363843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.591122 (E_RNA)
where:
Base-Base interactions energy: -817.025
where: short stacking energy: -327.164
Base-Backbone interact. energy: -0.933
local terms energy: -333.632898
where:
bonds (distance) C4'-P energy: -64.183
bonds (distance) P-C4' energy: -61.061
flat angles C4'-P-C4' energy: -71.976
flat angles P-C4'-P energy: -44.608
tors. eta vs tors. theta energy: -91.804
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: 6, replica: 3
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -1050.347254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.347254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.674679 (E_RNA)
where:
Base-Base interactions energy: -749.743
where: short stacking energy: -280.229
Base-Backbone interact. energy: -0.033
local terms energy: -307.899203
where:
bonds (distance) C4'-P energy: -58.000
bonds (distance) P-C4' energy: -67.710
flat angles C4'-P-C4' energy: -66.288
flat angles P-C4'-P energy: -40.082
tors. eta vs tors. theta energy: -75.820
Dist. restrs. and SS energy: 7.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -1030.939636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.939636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.904484 (E_RNA)
where:
Base-Base interactions energy: -746.416
where: short stacking energy: -306.650
Base-Backbone interact. energy: -0.498
local terms energy: -287.990679
where:
bonds (distance) C4'-P energy: -43.837
bonds (distance) P-C4' energy: -58.101
flat angles C4'-P-C4' energy: -60.639
flat angles P-C4'-P energy: -45.538
tors. eta vs tors. theta energy: -79.876
Dist. restrs. and SS energy: 3.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -1012.765998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.765998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.665577 (E_RNA)
where:
Base-Base interactions energy: -724.373
where: short stacking energy: -283.754
Base-Backbone interact. energy: 0.205
local terms energy: -295.496993
where:
bonds (distance) C4'-P energy: -45.208
bonds (distance) P-C4' energy: -57.552
flat angles C4'-P-C4' energy: -69.361
flat angles P-C4'-P energy: -45.940
tors. eta vs tors. theta energy: -77.436
Dist. restrs. and SS energy: 6.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -917.104645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.104645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.751279 (E_RNA)
where:
Base-Base interactions energy: -659.687
where: short stacking energy: -246.206
Base-Backbone interact. energy: 0.058
local terms energy: -269.121713
where:
bonds (distance) C4'-P energy: -49.995
bonds (distance) P-C4' energy: -50.810
flat angles C4'-P-C4' energy: -72.650
flat angles P-C4'-P energy: -29.311
tors. eta vs tors. theta energy: -66.356
Dist. restrs. and SS energy: 11.647 (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: 2
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -934.464245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.464245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.086557 (E_RNA)
where:
Base-Base interactions energy: -673.975
where: short stacking energy: -248.155
Base-Backbone interact. energy: -0.440
local terms energy: -271.671902
where:
bonds (distance) C4'-P energy: -55.733
bonds (distance) P-C4' energy: -56.784
flat angles C4'-P-C4' energy: -49.589
flat angles P-C4'-P energy: -44.714
tors. eta vs tors. theta energy: -64.852
Dist. restrs. and SS energy: 11.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -1297.956172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.956172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.981427 (E_RNA)
where:
Base-Base interactions energy: -905.794
where: short stacking energy: -385.643
Base-Backbone interact. energy: -1.046
local terms energy: -392.141368
where:
bonds (distance) C4'-P energy: -67.641
bonds (distance) P-C4' energy: -72.557
flat angles C4'-P-C4' energy: -78.418
flat angles P-C4'-P energy: -56.147
tors. eta vs tors. theta energy: -117.379
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: 2, replica: 5
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -1275.090673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.090673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.940375 (E_RNA)
where:
Base-Base interactions energy: -898.750
where: short stacking energy: -369.931
Base-Backbone interact. energy: 0.621
local terms energy: -378.581583
where:
bonds (distance) C4'-P energy: -64.878
bonds (distance) P-C4' energy: -70.012
flat angles C4'-P-C4' energy: -80.927
flat angles P-C4'-P energy: -54.495
tors. eta vs tors. theta energy: -108.270
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -1222.242668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.242668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.946348 (E_RNA)
where:
Base-Base interactions energy: -855.971
where: short stacking energy: -341.455
Base-Backbone interact. energy: -0.735
local terms energy: -367.240312
where:
bonds (distance) C4'-P energy: -66.876
bonds (distance) P-C4' energy: -72.691
flat angles C4'-P-C4' energy: -72.005
flat angles P-C4'-P energy: -53.028
tors. eta vs tors. theta energy: -102.640
Dist. restrs. and SS energy: 1.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -1137.075799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.075799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.077437 (E_RNA)
where:
Base-Base interactions energy: -793.992
where: short stacking energy: -325.796
Base-Backbone interact. energy: 0.217
local terms energy: -348.302166
where:
bonds (distance) C4'-P energy: -65.637
bonds (distance) P-C4' energy: -65.720
flat angles C4'-P-C4' energy: -66.585
flat angles P-C4'-P energy: -55.444
tors. eta vs tors. theta energy: -94.916
Dist. restrs. and SS energy: 5.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -1169.581043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.581043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.724022 (E_RNA)
where:
Base-Base interactions energy: -833.791
where: short stacking energy: -325.731
Base-Backbone interact. energy: 1.441
local terms energy: -338.373574
where:
bonds (distance) C4'-P energy: -66.344
bonds (distance) P-C4' energy: -59.001
flat angles C4'-P-C4' energy: -66.892
flat angles P-C4'-P energy: -44.441
tors. eta vs tors. theta energy: -101.696
Dist. restrs. and SS energy: 1.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -1085.537608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.537608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.345495 (E_RNA)
where:
Base-Base interactions energy: -773.912
where: short stacking energy: -309.694
Base-Backbone interact. energy: 2.313
local terms energy: -316.746279
where:
bonds (distance) C4'-P energy: -46.607
bonds (distance) P-C4' energy: -58.219
flat angles C4'-P-C4' energy: -70.401
flat angles P-C4'-P energy: -51.729
tors. eta vs tors. theta energy: -89.790
Dist. restrs. and SS energy: 2.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -1007.706930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.706930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.220064 (E_RNA)
where:
Base-Base interactions energy: -716.731
where: short stacking energy: -267.880
Base-Backbone interact. energy: 0.410
local terms energy: -301.899265
where:
bonds (distance) C4'-P energy: -60.655
bonds (distance) P-C4' energy: -59.029
flat angles C4'-P-C4' energy: -64.045
flat angles P-C4'-P energy: -44.364
tors. eta vs tors. theta energy: -73.807
Dist. restrs. and SS energy: 10.513 (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: 9
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -1003.457892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.457892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.414930 (E_RNA)
where:
Base-Base interactions energy: -712.967
where: short stacking energy: -278.666
Base-Backbone interact. energy: -1.212
local terms energy: -296.236050
where:
bonds (distance) C4'-P energy: -55.676
bonds (distance) P-C4' energy: -59.550
flat angles C4'-P-C4' energy: -60.170
flat angles P-C4'-P energy: -43.081
tors. eta vs tors. theta energy: -77.758
Dist. restrs. and SS energy: 6.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -922.909913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.909913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.236904 (E_RNA)
where:
Base-Base interactions energy: -661.457
where: short stacking energy: -251.212
Base-Backbone interact. energy: 0.102
local terms energy: -270.167297
where:
bonds (distance) C4'-P energy: -50.616
bonds (distance) P-C4' energy: -57.859
flat angles C4'-P-C4' energy: -60.292
flat angles P-C4'-P energy: -40.357
tors. eta vs tors. theta energy: -61.044
Dist. restrs. and SS energy: 8.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -970.025091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.025091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.227801 (E_RNA)
where:
Base-Base interactions energy: -686.719
where: short stacking energy: -289.513
Base-Backbone interact. energy: -3.137
local terms energy: -288.371900
where:
bonds (distance) C4'-P energy: -53.472
bonds (distance) P-C4' energy: -57.459
flat angles C4'-P-C4' energy: -60.802
flat angles P-C4'-P energy: -38.040
tors. eta vs tors. theta energy: -78.598
Dist. restrs. and SS energy: 8.203 (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: 8
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -1304.894334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.894334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.484276 (E_RNA)
where:
Base-Base interactions energy: -910.878
where: short stacking energy: -369.545
Base-Backbone interact. energy: -1.540
local terms energy: -393.066193
where:
bonds (distance) C4'-P energy: -66.845
bonds (distance) P-C4' energy: -73.685
flat angles C4'-P-C4' energy: -79.071
flat angles P-C4'-P energy: -57.892
tors. eta vs tors. theta energy: -115.573
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -1265.849126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.849126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.633886 (E_RNA)
where:
Base-Base interactions energy: -893.942
where: short stacking energy: -361.130
Base-Backbone interact. energy: 5.096
local terms energy: -377.788610
where:
bonds (distance) C4'-P energy: -70.026
bonds (distance) P-C4' energy: -67.045
flat angles C4'-P-C4' energy: -80.121
flat angles P-C4'-P energy: -49.530
tors. eta vs tors. theta energy: -111.067
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: 3, replica: 4
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -1209.000172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.000172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.499806 (E_RNA)
where:
Base-Base interactions energy: -862.577
where: short stacking energy: -345.770
Base-Backbone interact. energy: -0.948
local terms energy: -349.974564
where:
bonds (distance) C4'-P energy: -62.350
bonds (distance) P-C4' energy: -63.949
flat angles C4'-P-C4' energy: -78.612
flat angles P-C4'-P energy: -48.883
tors. eta vs tors. theta energy: -96.182
Dist. restrs. and SS energy: 4.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -1141.188519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.188519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.287102 (E_RNA)
where:
Base-Base interactions energy: -802.870
where: short stacking energy: -319.586
Base-Backbone interact. energy: -1.241
local terms energy: -344.175923
where:
bonds (distance) C4'-P energy: -52.747
bonds (distance) P-C4' energy: -66.005
flat angles C4'-P-C4' energy: -74.103
flat angles P-C4'-P energy: -59.726
tors. eta vs tors. theta energy: -91.594
Dist. restrs. and SS energy: 7.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -1150.913982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.913982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.470618 (E_RNA)
where:
Base-Base interactions energy: -823.862
where: short stacking energy: -324.572
Base-Backbone interact. energy: -1.557
local terms energy: -327.051333
where:
bonds (distance) C4'-P energy: -64.014
bonds (distance) P-C4' energy: -62.774
flat angles C4'-P-C4' energy: -73.355
flat angles P-C4'-P energy: -34.610
tors. eta vs tors. theta energy: -92.299
Dist. restrs. and SS energy: 1.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -1085.209158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.209158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.417070 (E_RNA)
where:
Base-Base interactions energy: -777.135
where: short stacking energy: -300.118
Base-Backbone interact. energy: -1.540
local terms energy: -310.741825
where:
bonds (distance) C4'-P energy: -55.918
bonds (distance) P-C4' energy: -61.458
flat angles C4'-P-C4' energy: -70.861
flat angles P-C4'-P energy: -35.890
tors. eta vs tors. theta energy: -86.613
Dist. restrs. and SS energy: 4.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -1020.082745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.082745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.410900 (E_RNA)
where:
Base-Base interactions energy: -748.160
where: short stacking energy: -282.420
Base-Backbone interact. energy: 0.177
local terms energy: -278.427485
where:
bonds (distance) C4'-P energy: -45.876
bonds (distance) P-C4' energy: -51.493
flat angles C4'-P-C4' energy: -60.949
flat angles P-C4'-P energy: -42.321
tors. eta vs tors. theta energy: -77.789
Dist. restrs. and SS energy: 6.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -955.347216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.347216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.238204 (E_RNA)
where:
Base-Base interactions energy: -697.116
where: short stacking energy: -264.943
Base-Backbone interact. energy: 0.669
local terms energy: -271.791474
where:
bonds (distance) C4'-P energy: -45.969
bonds (distance) P-C4' energy: -46.677
flat angles C4'-P-C4' energy: -66.122
flat angles P-C4'-P energy: -46.732
tors. eta vs tors. theta energy: -66.291
Dist. restrs. and SS energy: 12.891 (S_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: 76
Temperature: 1.300000
Total energy: -965.523001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.523001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.529996 (E_RNA)
where:
Base-Base interactions energy: -700.751
where: short stacking energy: -273.546
Base-Backbone interact. energy: 0.077
local terms energy: -271.855903
where:
bonds (distance) C4'-P energy: -39.125
bonds (distance) P-C4' energy: -49.849
flat angles C4'-P-C4' energy: -61.800
flat angles P-C4'-P energy: -49.349
tors. eta vs tors. theta energy: -71.733
Dist. restrs. and SS energy: 7.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -903.107220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.107220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.612376 (E_RNA)
where:
Base-Base interactions energy: -662.000
where: short stacking energy: -265.468
Base-Backbone interact. energy: -0.143
local terms energy: -254.468653
where:
bonds (distance) C4'-P energy: -59.393
bonds (distance) P-C4' energy: -54.394
flat angles C4'-P-C4' energy: -57.019
flat angles P-C4'-P energy: -21.233
tors. eta vs tors. theta energy: -62.430
Dist. restrs. and SS energy: 13.505 (S_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: -1287.107282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.107282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.575487 (E_RNA)
where:
Base-Base interactions energy: -901.174
where: short stacking energy: -376.006
Base-Backbone interact. energy: -1.324
local terms energy: -385.078188
where:
bonds (distance) C4'-P energy: -66.520
bonds (distance) P-C4' energy: -71.536
flat angles C4'-P-C4' energy: -76.263
flat angles P-C4'-P energy: -59.222
tors. eta vs tors. theta energy: -111.537
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: 2, replica: 5
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -1253.522912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.522912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.187352 (E_RNA)
where:
Base-Base interactions energy: -890.008
where: short stacking energy: -345.239
Base-Backbone interact. energy: -1.004
local terms energy: -363.175594
where:
bonds (distance) C4'-P energy: -65.695
bonds (distance) P-C4' energy: -67.256
flat angles C4'-P-C4' energy: -78.974
flat angles P-C4'-P energy: -47.794
tors. eta vs tors. theta energy: -103.456
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: 3, replica: 4
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -1204.992845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.992845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.363960 (E_RNA)
where:
Base-Base interactions energy: -862.890
where: short stacking energy: -340.386
Base-Backbone interact. energy: 6.715
local terms energy: -350.188697
where:
bonds (distance) C4'-P energy: -58.007
bonds (distance) P-C4' energy: -69.967
flat angles C4'-P-C4' energy: -66.939
flat angles P-C4'-P energy: -48.825
tors. eta vs tors. theta energy: -106.451
Dist. restrs. and SS energy: 1.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -1173.471291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.471291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.700586 (E_RNA)
where:
Base-Base interactions energy: -837.032
where: short stacking energy: -337.268
Base-Backbone interact. energy: -0.169
local terms energy: -337.499998
where:
bonds (distance) C4'-P energy: -54.836
bonds (distance) P-C4' energy: -61.814
flat angles C4'-P-C4' energy: -73.160
flat angles P-C4'-P energy: -53.747
tors. eta vs tors. theta energy: -93.943
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -1115.471738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.471738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.859325 (E_RNA)
where:
Base-Base interactions energy: -798.225
where: short stacking energy: -319.320
Base-Backbone interact. energy: -3.845
local terms energy: -321.788984
where:
bonds (distance) C4'-P energy: -44.370
bonds (distance) P-C4' energy: -67.870
flat angles C4'-P-C4' energy: -68.933
flat angles P-C4'-P energy: -50.563
tors. eta vs tors. theta energy: -90.054
Dist. restrs. and SS energy: 8.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -1085.616579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.616579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.428482 (E_RNA)
where:
Base-Base interactions energy: -784.757
where: short stacking energy: -307.745
Base-Backbone interact. energy: -1.246
local terms energy: -303.425133
where:
bonds (distance) C4'-P energy: -46.557
bonds (distance) P-C4' energy: -57.198
flat angles C4'-P-C4' energy: -65.704
flat angles P-C4'-P energy: -50.536
tors. eta vs tors. theta energy: -83.430
Dist. restrs. and SS energy: 3.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -985.849888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.849888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.820162 (E_RNA)
where:
Base-Base interactions energy: -701.914
where: short stacking energy: -278.774
Base-Backbone interact. energy: 0.021
local terms energy: -291.927054
where:
bonds (distance) C4'-P energy: -57.105
bonds (distance) P-C4' energy: -60.748
flat angles C4'-P-C4' energy: -57.623
flat angles P-C4'-P energy: -42.438
tors. eta vs tors. theta energy: -74.013
Dist. restrs. and SS energy: 7.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -1000.906663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.906663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.443599 (E_RNA)
where:
Base-Base interactions energy: -721.469
where: short stacking energy: -273.213
Base-Backbone interact. energy: -0.764
local terms energy: -283.209854
where:
bonds (distance) C4'-P energy: -56.631
bonds (distance) P-C4' energy: -47.097
flat angles C4'-P-C4' energy: -63.591
flat angles P-C4'-P energy: -36.607
tors. eta vs tors. theta energy: -79.284
Dist. restrs. and SS energy: 4.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -927.858842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.858842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.316708 (E_RNA)
where:
Base-Base interactions energy: -686.169
where: short stacking energy: -254.882
Base-Backbone interact. energy: 1.533
local terms energy: -250.679941
where:
bonds (distance) C4'-P energy: -48.977
bonds (distance) P-C4' energy: -48.785
flat angles C4'-P-C4' energy: -63.307
flat angles P-C4'-P energy: -33.902
tors. eta vs tors. theta energy: -55.710
Dist. restrs. and SS energy: 7.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -909.079572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.079572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.172042 (E_RNA)
where:
Base-Base interactions energy: -664.336
where: short stacking energy: -257.822
Base-Backbone interact. energy: -0.246
local terms energy: -260.589834
where:
bonds (distance) C4'-P energy: -47.448
bonds (distance) P-C4' energy: -46.908
flat angles C4'-P-C4' energy: -55.627
flat angles P-C4'-P energy: -39.881
tors. eta vs tors. theta energy: -70.726
Dist. restrs. and SS energy: 16.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -1275.703745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.703745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.105351 (E_RNA)
where:
Base-Base interactions energy: -904.847
where: short stacking energy: -377.103
Base-Backbone interact. energy: -0.368
local terms energy: -370.889736
where:
bonds (distance) C4'-P energy: -66.751
bonds (distance) P-C4' energy: -55.686
flat angles C4'-P-C4' energy: -83.589
flat angles P-C4'-P energy: -58.083
tors. eta vs tors. theta energy: -106.780
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: 2, replica: 5
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -1244.575246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.575246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.407496 (E_RNA)
where:
Base-Base interactions energy: -882.825
where: short stacking energy: -365.637
Base-Backbone interact. energy: 2.247
local terms energy: -364.829622
where:
bonds (distance) C4'-P energy: -50.647
bonds (distance) P-C4' energy: -74.880
flat angles C4'-P-C4' energy: -77.673
flat angles P-C4'-P energy: -54.779
tors. eta vs tors. theta energy: -106.851
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: 3, replica: 4
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -1218.148569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.148569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.634638 (E_RNA)
where:
Base-Base interactions energy: -854.883
where: short stacking energy: -345.174
Base-Backbone interact. energy: -1.352
local terms energy: -365.399371
where:
bonds (distance) C4'-P energy: -55.713
bonds (distance) P-C4' energy: -75.569
flat angles C4'-P-C4' energy: -74.475
flat angles P-C4'-P energy: -56.838
tors. eta vs tors. theta energy: -102.805
Dist. restrs. and SS energy: 3.486 (S_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: 78
Temperature: 1.050000
Total energy: -1186.700415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.700415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.971735 (E_RNA)
where:
Base-Base interactions energy: -850.007
where: short stacking energy: -341.890
Base-Backbone interact. energy: 0.493
local terms energy: -338.457370
where:
bonds (distance) C4'-P energy: -53.443
bonds (distance) P-C4' energy: -62.297
flat angles C4'-P-C4' energy: -75.319
flat angles P-C4'-P energy: -47.116
tors. eta vs tors. theta energy: -100.282
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: 5, replica: 6
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -1145.909642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.909642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.281827 (E_RNA)
where:
Base-Base interactions energy: -809.769
where: short stacking energy: -320.184
Base-Backbone interact. energy: 5.908
local terms energy: -343.420838
where:
bonds (distance) C4'-P energy: -58.240
bonds (distance) P-C4' energy: -68.079
flat angles C4'-P-C4' energy: -67.559
flat angles P-C4'-P energy: -54.765
tors. eta vs tors. theta energy: -94.777
Dist. restrs. and SS energy: 1.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -1082.696334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.696334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.408708 (E_RNA)
where:
Base-Base interactions energy: -773.922
where: short stacking energy: -286.479
Base-Backbone interact. energy: -0.885
local terms energy: -310.602018
where:
bonds (distance) C4'-P energy: -47.521
bonds (distance) P-C4' energy: -62.124
flat angles C4'-P-C4' energy: -67.172
flat angles P-C4'-P energy: -48.336
tors. eta vs tors. theta energy: -85.450
Dist. restrs. and SS energy: 2.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -1030.436242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.436242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.106269 (E_RNA)
where:
Base-Base interactions energy: -734.446
where: short stacking energy: -281.590
Base-Backbone interact. energy: -1.416
local terms energy: -299.244204
where:
bonds (distance) C4'-P energy: -50.685
bonds (distance) P-C4' energy: -69.111
flat angles C4'-P-C4' energy: -74.500
flat angles P-C4'-P energy: -28.588
tors. eta vs tors. theta energy: -76.360
Dist. restrs. and SS energy: 4.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -953.098588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.098588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.920406 (E_RNA)
where:
Base-Base interactions energy: -685.854
where: short stacking energy: -262.521
Base-Backbone interact. energy: 0.350
local terms energy: -277.416658
where:
bonds (distance) C4'-P energy: -57.718
bonds (distance) P-C4' energy: -66.623
flat angles C4'-P-C4' energy: -62.961
flat angles P-C4'-P energy: -34.467
tors. eta vs tors. theta energy: -55.647
Dist. restrs. and SS energy: 9.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -911.155383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.155383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.551328 (E_RNA)
where:
Base-Base interactions energy: -661.817
where: short stacking energy: -245.074
Base-Backbone interact. energy: -0.605
local terms energy: -258.129746
where:
bonds (distance) C4'-P energy: -58.626
bonds (distance) P-C4' energy: -50.721
flat angles C4'-P-C4' energy: -57.605
flat angles P-C4'-P energy: -30.186
tors. eta vs tors. theta energy: -60.991
Dist. restrs. and SS energy: 9.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -872.209360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.209360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.736438 (E_RNA)
where:
Base-Base interactions energy: -634.646
where: short stacking energy: -232.414
Base-Backbone interact. energy: 1.507
local terms energy: -252.598013
where:
bonds (distance) C4'-P energy: -48.652
bonds (distance) P-C4' energy: -38.329
flat angles C4'-P-C4' energy: -61.122
flat angles P-C4'-P energy: -45.128
tors. eta vs tors. theta energy: -59.367
Dist. restrs. and SS energy: 13.527 (S_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: -1284.033858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.033858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.553677 (E_RNA)
where:
Base-Base interactions energy: -900.753
where: short stacking energy: -386.354
Base-Backbone interact. energy: -1.593
local terms energy: -382.207577
where:
bonds (distance) C4'-P energy: -64.624
bonds (distance) P-C4' energy: -68.498
flat angles C4'-P-C4' energy: -80.937
flat angles P-C4'-P energy: -53.966
tors. eta vs tors. theta energy: -114.183
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: 2, replica: 4
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -1245.246099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.246099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.927516 (E_RNA)
where:
Base-Base interactions energy: -885.374
where: short stacking energy: -351.842
Base-Backbone interact. energy: -1.900
local terms energy: -360.653542
where:
bonds (distance) C4'-P energy: -64.230
bonds (distance) P-C4' energy: -67.704
flat angles C4'-P-C4' energy: -75.831
flat angles P-C4'-P energy: -49.404
tors. eta vs tors. theta energy: -103.484
Dist. restrs. and SS energy: 2.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -1235.305029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.305029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.696207 (E_RNA)
where:
Base-Base interactions energy: -856.755
where: short stacking energy: -339.555
Base-Backbone interact. energy: -0.497
local terms energy: -378.444005
where:
bonds (distance) C4'-P energy: -66.378
bonds (distance) P-C4' energy: -76.165
flat angles C4'-P-C4' energy: -74.662
flat angles P-C4'-P energy: -57.079
tors. eta vs tors. theta energy: -104.161
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: 6
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -1189.811043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.811043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.617739 (E_RNA)
where:
Base-Base interactions energy: -830.239
where: short stacking energy: -327.875
Base-Backbone interact. energy: -0.350
local terms energy: -361.029052
where:
bonds (distance) C4'-P energy: -59.271
bonds (distance) P-C4' energy: -73.876
flat angles C4'-P-C4' energy: -76.235
flat angles P-C4'-P energy: -52.261
tors. eta vs tors. theta energy: -99.387
Dist. restrs. and SS energy: 1.807 (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: 10
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -1184.808108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.808108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.006047 (E_RNA)
where:
Base-Base interactions energy: -831.050
where: short stacking energy: -356.775
Base-Backbone interact. energy: -3.661
local terms energy: -351.294305
where:
bonds (distance) C4'-P energy: -57.171
bonds (distance) P-C4' energy: -63.207
flat angles C4'-P-C4' energy: -77.977
flat angles P-C4'-P energy: -47.952
tors. eta vs tors. theta energy: -104.986
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: 6, replica: 2
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -1084.282732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.282732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.740629 (E_RNA)
where:
Base-Base interactions energy: -772.141
where: short stacking energy: -301.265
Base-Backbone interact. energy: -1.306
local terms energy: -317.293827
where:
bonds (distance) C4'-P energy: -58.471
bonds (distance) P-C4' energy: -54.448
flat angles C4'-P-C4' energy: -69.786
flat angles P-C4'-P energy: -49.437
tors. eta vs tors. theta energy: -85.151
Dist. restrs. and SS energy: 6.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -1045.685161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.685161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.635494 (E_RNA)
where:
Base-Base interactions energy: -758.579
where: short stacking energy: -309.921
Base-Backbone interact. energy: 4.952
local terms energy: -300.008249
where:
bonds (distance) C4'-P energy: -45.877
bonds (distance) P-C4' energy: -61.212
flat angles C4'-P-C4' energy: -66.586
flat angles P-C4'-P energy: -40.280
tors. eta vs tors. theta energy: -86.054
Dist. restrs. and SS energy: 7.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -941.435919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.435919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.797334 (E_RNA)
where:
Base-Base interactions energy: -657.480
where: short stacking energy: -255.807
Base-Backbone interact. energy: -1.864
local terms energy: -294.453989
where:
bonds (distance) C4'-P energy: -66.202
bonds (distance) P-C4' energy: -67.871
flat angles C4'-P-C4' energy: -59.476
flat angles P-C4'-P energy: -35.222
tors. eta vs tors. theta energy: -65.683
Dist. restrs. and SS energy: 12.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -893.198864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.198864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.072181 (E_RNA)
where:
Base-Base interactions energy: -667.882
where: short stacking energy: -240.842
Base-Backbone interact. energy: 4.602
local terms energy: -240.791846
where:
bonds (distance) C4'-P energy: -41.675
bonds (distance) P-C4' energy: -56.431
flat angles C4'-P-C4' energy: -52.751
flat angles P-C4'-P energy: -29.541
tors. eta vs tors. theta energy: -60.393
Dist. restrs. and SS energy: 10.873 (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: 7
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -905.347032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.347032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.542578 (E_RNA)
where:
Base-Base interactions energy: -645.782
where: short stacking energy: -256.038
Base-Backbone interact. energy: -1.690
local terms energy: -275.070789
where:
bonds (distance) C4'-P energy: -52.077
bonds (distance) P-C4' energy: -49.080
flat angles C4'-P-C4' energy: -66.488
flat angles P-C4'-P energy: -39.160
tors. eta vs tors. theta energy: -68.266
Dist. restrs. and SS energy: 17.196 (S_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: -1298.891641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.891641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.538213 (E_RNA)
where:
Base-Base interactions energy: -906.032
where: short stacking energy: -369.539
Base-Backbone interact. energy: 0.148
local terms energy: -393.654216
where:
bonds (distance) C4'-P energy: -68.147
bonds (distance) P-C4' energy: -68.218
flat angles C4'-P-C4' energy: -83.419
flat angles P-C4'-P energy: -56.412
tors. eta vs tors. theta energy: -117.458
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: 2, replica: 4
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -1254.593148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.593148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.694808 (E_RNA)
where:
Base-Base interactions energy: -884.281
where: short stacking energy: -365.389
Base-Backbone interact. energy: -2.183
local terms energy: -371.230639
where:
bonds (distance) C4'-P energy: -73.528
bonds (distance) P-C4' energy: -65.608
flat angles C4'-P-C4' energy: -70.878
flat angles P-C4'-P energy: -50.017
tors. eta vs tors. theta energy: -111.201
Dist. restrs. and SS energy: 3.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -1194.565407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.565407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.655381 (E_RNA)
where:
Base-Base interactions energy: -858.320
where: short stacking energy: -338.055
Base-Backbone interact. energy: -2.454
local terms energy: -334.881130
where:
bonds (distance) C4'-P energy: -64.499
bonds (distance) P-C4' energy: -48.066
flat angles C4'-P-C4' energy: -69.514
flat angles P-C4'-P energy: -57.224
tors. eta vs tors. theta energy: -95.578
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: 4, replica: 5
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -1204.858057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.858057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.954138 (E_RNA)
where:
Base-Base interactions energy: -864.928
where: short stacking energy: -359.225
Base-Backbone interact. energy: 1.720
local terms energy: -342.746604
where:
bonds (distance) C4'-P energy: -71.234
bonds (distance) P-C4' energy: -54.359
flat angles C4'-P-C4' energy: -81.824
flat angles P-C4'-P energy: -38.218
tors. eta vs tors. theta energy: -97.112
Dist. restrs. and SS energy: 1.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -1186.342825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.342825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.414325 (E_RNA)
where:
Base-Base interactions energy: -853.587
where: short stacking energy: -352.373
Base-Backbone interact. energy: -1.094
local terms energy: -332.733541
where:
bonds (distance) C4'-P energy: -53.907
bonds (distance) P-C4' energy: -63.950
flat angles C4'-P-C4' energy: -67.531
flat angles P-C4'-P energy: -45.926
tors. eta vs tors. theta energy: -101.420
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: 6, replica: 2
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -1078.994686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.994686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.029840 (E_RNA)
where:
Base-Base interactions energy: -757.472
where: short stacking energy: -294.142
Base-Backbone interact. energy: -0.669
local terms energy: -322.889181
where:
bonds (distance) C4'-P energy: -66.637
bonds (distance) P-C4' energy: -67.689
flat angles C4'-P-C4' energy: -74.607
flat angles P-C4'-P energy: -35.866
tors. eta vs tors. theta energy: -78.090
Dist. restrs. and SS energy: 2.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -1021.325946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.325946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.046947 (E_RNA)
where:
Base-Base interactions energy: -709.337
where: short stacking energy: -265.868
Base-Backbone interact. energy: 0.423
local terms energy: -321.133724
where:
bonds (distance) C4'-P energy: -67.488
bonds (distance) P-C4' energy: -54.387
flat angles C4'-P-C4' energy: -69.918
flat angles P-C4'-P energy: -46.650
tors. eta vs tors. theta energy: -82.690
Dist. restrs. and SS energy: 8.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -952.343675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.343675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.872706 (E_RNA)
where:
Base-Base interactions energy: -686.655
where: short stacking energy: -265.103
Base-Backbone interact. energy: 0.729
local terms energy: -274.946846
where:
bonds (distance) C4'-P energy: -46.385
bonds (distance) P-C4' energy: -67.964
flat angles C4'-P-C4' energy: -68.313
flat angles P-C4'-P energy: -30.089
tors. eta vs tors. theta energy: -62.196
Dist. restrs. and SS energy: 8.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -935.015391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.015391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.481079 (E_RNA)
where:
Base-Base interactions energy: -663.375
where: short stacking energy: -257.087
Base-Backbone interact. energy: -2.837
local terms energy: -277.269382
where:
bonds (distance) C4'-P energy: -56.671
bonds (distance) P-C4' energy: -58.599
flat angles C4'-P-C4' energy: -59.416
flat angles P-C4'-P energy: -34.477
tors. eta vs tors. theta energy: -68.106
Dist. restrs. and SS energy: 8.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -890.201224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.201224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.360787 (E_RNA)
where:
Base-Base interactions energy: -643.325
where: short stacking energy: -239.902
Base-Backbone interact. energy: -0.069
local terms energy: -259.966946
where:
bonds (distance) C4'-P energy: -64.051
bonds (distance) P-C4' energy: -47.441
flat angles C4'-P-C4' energy: -53.049
flat angles P-C4'-P energy: -30.132
tors. eta vs tors. theta energy: -65.295
Dist. restrs. and SS energy: 13.160 (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: 8
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -1309.187070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.187070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.876812 (E_RNA)
where:
Base-Base interactions energy: -930.964
where: short stacking energy: -384.909
Base-Backbone interact. energy: -1.029
local terms energy: -377.884074
where:
bonds (distance) C4'-P energy: -65.392
bonds (distance) P-C4' energy: -69.052
flat angles C4'-P-C4' energy: -74.750
flat angles P-C4'-P energy: -52.665
tors. eta vs tors. theta energy: -116.025
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: 4
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -1241.806494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.806494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.701941 (E_RNA)
where:
Base-Base interactions energy: -863.398
where: short stacking energy: -335.780
Base-Backbone interact. energy: -0.312
local terms energy: -379.992342
where:
bonds (distance) C4'-P energy: -69.072
bonds (distance) P-C4' energy: -67.350
flat angles C4'-P-C4' energy: -79.853
flat angles P-C4'-P energy: -61.615
tors. eta vs tors. theta energy: -102.102
Dist. restrs. and SS energy: 1.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -1198.207568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.207568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.980750 (E_RNA)
where:
Base-Base interactions energy: -865.534
where: short stacking energy: -336.975
Base-Backbone interact. energy: 4.222
local terms energy: -337.669496
where:
bonds (distance) C4'-P energy: -68.741
bonds (distance) P-C4' energy: -54.926
flat angles C4'-P-C4' energy: -71.777
flat angles P-C4'-P energy: -51.558
tors. eta vs tors. theta energy: -90.667
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -1185.606582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.606582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.179496 (E_RNA)
where:
Base-Base interactions energy: -822.376
where: short stacking energy: -339.024
Base-Backbone interact. energy: -1.151
local terms energy: -363.652325
where:
bonds (distance) C4'-P energy: -67.513
bonds (distance) P-C4' energy: -63.648
flat angles C4'-P-C4' energy: -79.067
flat angles P-C4'-P energy: -48.596
tors. eta vs tors. theta energy: -104.828
Dist. restrs. and SS energy: 1.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -1154.370393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.370393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.426754 (E_RNA)
where:
Base-Base interactions energy: -823.352
where: short stacking energy: -332.686
Base-Backbone interact. energy: 0.594
local terms energy: -332.668769
where:
bonds (distance) C4'-P energy: -49.124
bonds (distance) P-C4' energy: -61.462
flat angles C4'-P-C4' energy: -75.725
flat angles P-C4'-P energy: -48.862
tors. eta vs tors. theta energy: -97.496
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -1098.025080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.025080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.151729 (E_RNA)
where:
Base-Base interactions energy: -772.351
where: short stacking energy: -310.746
Base-Backbone interact. energy: -0.662
local terms energy: -328.139139
where:
bonds (distance) C4'-P energy: -50.816
bonds (distance) P-C4' energy: -66.674
flat angles C4'-P-C4' energy: -77.004
flat angles P-C4'-P energy: -43.110
tors. eta vs tors. theta energy: -90.536
Dist. restrs. and SS energy: 3.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -1025.863597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.863597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.357132 (E_RNA)
where:
Base-Base interactions energy: -732.257
where: short stacking energy: -281.553
Base-Backbone interact. energy: -0.326
local terms energy: -298.774692
where:
bonds (distance) C4'-P energy: -52.784
bonds (distance) P-C4' energy: -56.862
flat angles C4'-P-C4' energy: -63.515
flat angles P-C4'-P energy: -47.032
tors. eta vs tors. theta energy: -78.582
Dist. restrs. and SS energy: 5.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -962.151475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.151475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.440828 (E_RNA)
where:
Base-Base interactions energy: -695.952
where: short stacking energy: -260.242
Base-Backbone interact. energy: 0.164
local terms energy: -274.652873
where:
bonds (distance) C4'-P energy: -61.584
bonds (distance) P-C4' energy: -49.893
flat angles C4'-P-C4' energy: -51.475
flat angles P-C4'-P energy: -39.606
tors. eta vs tors. theta energy: -72.095
Dist. restrs. and SS energy: 8.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -908.508329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.508329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.308058 (E_RNA)
where:
Base-Base interactions energy: -657.907
where: short stacking energy: -258.947
Base-Backbone interact. energy: -0.779
local terms energy: -262.621527
where:
bonds (distance) C4'-P energy: -41.506
bonds (distance) P-C4' energy: -52.437
flat angles C4'-P-C4' energy: -58.408
flat angles P-C4'-P energy: -35.376
tors. eta vs tors. theta energy: -74.894
Dist. restrs. and SS energy: 12.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -843.588864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.588864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.827803 (E_RNA)
where:
Base-Base interactions energy: -606.320
where: short stacking energy: -236.120
Base-Backbone interact. energy: -0.840
local terms energy: -256.668348
where:
bonds (distance) C4'-P energy: -62.002
bonds (distance) P-C4' energy: -49.593
flat angles C4'-P-C4' energy: -54.401
flat angles P-C4'-P energy: -25.974
tors. eta vs tors. theta energy: -64.698
Dist. restrs. and SS energy: 20.239 (S_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: -1290.052501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.052501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.707518 (E_RNA)
where:
Base-Base interactions energy: -892.009
where: short stacking energy: -373.406
Base-Backbone interact. energy: -2.041
local terms energy: -396.657805
where:
bonds (distance) C4'-P energy: -71.565
bonds (distance) P-C4' energy: -71.469
flat angles C4'-P-C4' energy: -78.552
flat angles P-C4'-P energy: -60.725
tors. eta vs tors. theta energy: -114.347
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: 2, replica: 4
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -1256.878816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.878816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.263913 (E_RNA)
where:
Base-Base interactions energy: -898.435
where: short stacking energy: -352.884
Base-Backbone interact. energy: 7.033
local terms energy: -366.861211
where:
bonds (distance) C4'-P energy: -70.406
bonds (distance) P-C4' energy: -61.730
flat angles C4'-P-C4' energy: -73.471
flat angles P-C4'-P energy: -54.010
tors. eta vs tors. theta energy: -107.245
Dist. restrs. and SS energy: 1.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -1214.964615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.964615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.072873 (E_RNA)
where:
Base-Base interactions energy: -863.108
where: short stacking energy: -352.148
Base-Backbone interact. energy: -1.554
local terms energy: -352.411316
where:
bonds (distance) C4'-P energy: -64.134
bonds (distance) P-C4' energy: -60.304
flat angles C4'-P-C4' energy: -73.699
flat angles P-C4'-P energy: -51.233
tors. eta vs tors. theta energy: -103.040
Dist. restrs. and SS energy: 2.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -1175.507470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.507470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.892902 (E_RNA)
where:
Base-Base interactions energy: -839.498
where: short stacking energy: -328.933
Base-Backbone interact. energy: 0.329
local terms energy: -337.724442
where:
bonds (distance) C4'-P energy: -57.389
bonds (distance) P-C4' energy: -62.683
flat angles C4'-P-C4' energy: -78.310
flat angles P-C4'-P energy: -44.017
tors. eta vs tors. theta energy: -95.326
Dist. restrs. and SS energy: 1.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -1146.644864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.644864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.330889 (E_RNA)
where:
Base-Base interactions energy: -816.199
where: short stacking energy: -330.129
Base-Backbone interact. energy: 0.829
local terms energy: -331.960983
where:
bonds (distance) C4'-P energy: -62.572
bonds (distance) P-C4' energy: -59.575
flat angles C4'-P-C4' energy: -63.372
flat angles P-C4'-P energy: -49.728
tors. eta vs tors. theta energy: -96.714
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: 6, replica: 2
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -1094.036408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.036408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.804386 (E_RNA)
where:
Base-Base interactions energy: -757.360
where: short stacking energy: -302.349
Base-Backbone interact. energy: -2.037
local terms energy: -337.406713
where:
bonds (distance) C4'-P energy: -59.637
bonds (distance) P-C4' energy: -66.590
flat angles C4'-P-C4' energy: -67.782
flat angles P-C4'-P energy: -48.895
tors. eta vs tors. theta energy: -94.503
Dist. restrs. and SS energy: 2.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -1039.419022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.419022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.200809 (E_RNA)
where:
Base-Base interactions energy: -725.637
where: short stacking energy: -299.100
Base-Backbone interact. energy: -1.494
local terms energy: -319.070110
where:
bonds (distance) C4'-P energy: -58.529
bonds (distance) P-C4' energy: -58.529
flat angles C4'-P-C4' energy: -69.305
flat angles P-C4'-P energy: -41.648
tors. eta vs tors. theta energy: -91.060
Dist. restrs. and SS energy: 6.782 (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: 3
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -949.595812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.595812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.400970 (E_RNA)
where:
Base-Base interactions energy: -687.012
where: short stacking energy: -279.865
Base-Backbone interact. energy: 4.721
local terms energy: -275.110301
where:
bonds (distance) C4'-P energy: -46.287
bonds (distance) P-C4' energy: -63.175
flat angles C4'-P-C4' energy: -62.718
flat angles P-C4'-P energy: -38.540
tors. eta vs tors. theta energy: -64.391
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: 9, replica: 7
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -891.792457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.792457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.491329 (E_RNA)
where:
Base-Base interactions energy: -642.823
where: short stacking energy: -256.958
Base-Backbone interact. energy: -1.585
local terms energy: -258.402058
where:
bonds (distance) C4'-P energy: -49.749
bonds (distance) P-C4' energy: -51.272
flat angles C4'-P-C4' energy: -63.773
flat angles P-C4'-P energy: -29.261
tors. eta vs tors. theta energy: -64.346
Dist. restrs. and SS energy: 10.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -868.292623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.292623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.816044 (E_RNA)
where:
Base-Base interactions energy: -661.659
where: short stacking energy: -248.547
Base-Backbone interact. energy: 2.755
local terms energy: -220.912124
where:
bonds (distance) C4'-P energy: -35.565
bonds (distance) P-C4' energy: -57.814
flat angles C4'-P-C4' energy: -40.405
flat angles P-C4'-P energy: -27.741
tors. eta vs tors. theta energy: -59.387
Dist. restrs. and SS energy: 11.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -1312.313297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.313297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.333182 (E_RNA)
where:
Base-Base interactions energy: -922.687
where: short stacking energy: -381.713
Base-Backbone interact. energy: -1.134
local terms energy: -389.512182
where:
bonds (distance) C4'-P energy: -63.937
bonds (distance) P-C4' energy: -66.303
flat angles C4'-P-C4' energy: -78.862
flat angles P-C4'-P energy: -58.260
tors. eta vs tors. theta energy: -122.150
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: 2, replica: 4
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -1260.148275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.148275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.614842 (E_RNA)
where:
Base-Base interactions energy: -891.999
where: short stacking energy: -378.829
Base-Backbone interact. energy: -1.267
local terms energy: -372.349159
where:
bonds (distance) C4'-P energy: -68.328
bonds (distance) P-C4' energy: -67.463
flat angles C4'-P-C4' energy: -78.487
flat angles P-C4'-P energy: -48.393
tors. eta vs tors. theta energy: -109.679
Dist. restrs. and SS energy: 5.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -1217.728752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.728752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.301709 (E_RNA)
where:
Base-Base interactions energy: -856.498
where: short stacking energy: -353.796
Base-Backbone interact. energy: -3.117
local terms energy: -359.686379
where:
bonds (distance) C4'-P energy: -65.155
bonds (distance) P-C4' energy: -63.183
flat angles C4'-P-C4' energy: -74.035
flat angles P-C4'-P energy: -53.612
tors. eta vs tors. theta energy: -103.700
Dist. restrs. and SS energy: 1.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -1169.224354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.224354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.243939 (E_RNA)
where:
Base-Base interactions energy: -840.683
where: short stacking energy: -327.899
Base-Backbone interact. energy: -1.419
local terms energy: -328.141383
where:
bonds (distance) C4'-P energy: -58.240
bonds (distance) P-C4' energy: -55.561
flat angles C4'-P-C4' energy: -73.150
flat angles P-C4'-P energy: -43.383
tors. eta vs tors. theta energy: -97.808
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: 5, replica: 5
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -1152.559997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.559997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.704755 (E_RNA)
where:
Base-Base interactions energy: -835.066
where: short stacking energy: -335.188
Base-Backbone interact. energy: -2.170
local terms energy: -316.469359
where:
bonds (distance) C4'-P energy: -55.998
bonds (distance) P-C4' energy: -61.403
flat angles C4'-P-C4' energy: -55.081
flat angles P-C4'-P energy: -50.569
tors. eta vs tors. theta energy: -93.418
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: 6, replica: 2
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -1113.400284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.400284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.625774 (E_RNA)
where:
Base-Base interactions energy: -796.328
where: short stacking energy: -322.866
Base-Backbone interact. energy: -0.887
local terms energy: -320.410823
where:
bonds (distance) C4'-P energy: -59.502
bonds (distance) P-C4' energy: -51.491
flat angles C4'-P-C4' energy: -63.972
flat angles P-C4'-P energy: -47.317
tors. eta vs tors. theta energy: -98.129
Dist. restrs. and SS energy: 4.225 (S_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: 83
Temperature: 1.200000
Total energy: -1024.500385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.500385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.142724 (E_RNA)
where:
Base-Base interactions energy: -733.383
where: short stacking energy: -274.104
Base-Backbone interact. energy: -0.217
local terms energy: -298.543421
where:
bonds (distance) C4'-P energy: -57.598
bonds (distance) P-C4' energy: -61.469
flat angles C4'-P-C4' energy: -59.209
flat angles P-C4'-P energy: -45.706
tors. eta vs tors. theta energy: -74.560
Dist. restrs. and SS energy: 7.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -992.978884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.978884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.800651 (E_RNA)
where:
Base-Base interactions energy: -710.822
where: short stacking energy: -264.676
Base-Backbone interact. energy: -0.123
local terms energy: -290.855801
where:
bonds (distance) C4'-P energy: -54.841
bonds (distance) P-C4' energy: -67.322
flat angles C4'-P-C4' energy: -57.008
flat angles P-C4'-P energy: -35.213
tors. eta vs tors. theta energy: -76.472
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: 9, replica: 7
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -909.990041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.990041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.481331 (E_RNA)
where:
Base-Base interactions energy: -639.543
where: short stacking energy: -248.948
Base-Backbone interact. energy: -1.798
local terms energy: -284.341521
where:
bonds (distance) C4'-P energy: -51.710
bonds (distance) P-C4' energy: -53.915
flat angles C4'-P-C4' energy: -60.562
flat angles P-C4'-P energy: -52.902
tors. eta vs tors. theta energy: -65.253
Dist. restrs. and SS energy: 14.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -835.492513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.492513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.663774 (E_RNA)
where:
Base-Base interactions energy: -604.003
where: short stacking energy: -222.075
Base-Backbone interact. energy: 1.661
local terms energy: -250.321047
where:
bonds (distance) C4'-P energy: -48.167
bonds (distance) P-C4' energy: -50.738
flat angles C4'-P-C4' energy: -59.320
flat angles P-C4'-P energy: -35.959
tors. eta vs tors. theta energy: -56.137
Dist. restrs. and SS energy: 17.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -1296.183465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.183465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.356181 (E_RNA)
where:
Base-Base interactions energy: -907.961
where: short stacking energy: -385.630
Base-Backbone interact. energy: -0.096
local terms energy: -389.299115
where:
bonds (distance) C4'-P energy: -67.568
bonds (distance) P-C4' energy: -70.635
flat angles C4'-P-C4' energy: -74.524
flat angles P-C4'-P energy: -59.506
tors. eta vs tors. theta energy: -117.066
Dist. restrs. and SS energy: 1.173 (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: 4
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -1249.984593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.984593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.763033 (E_RNA)
where:
Base-Base interactions energy: -888.638
where: short stacking energy: -364.604
Base-Backbone interact. energy: -3.153
local terms energy: -358.971851
where:
bonds (distance) C4'-P energy: -59.104
bonds (distance) P-C4' energy: -66.971
flat angles C4'-P-C4' energy: -76.560
flat angles P-C4'-P energy: -48.927
tors. eta vs tors. theta energy: -107.410
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -1205.808775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.808775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.846760 (E_RNA)
where:
Base-Base interactions energy: -859.493
where: short stacking energy: -337.374
Base-Backbone interact. energy: 2.950
local terms energy: -350.303632
where:
bonds (distance) C4'-P energy: -57.277
bonds (distance) P-C4' energy: -63.287
flat angles C4'-P-C4' energy: -82.438
flat angles P-C4'-P energy: -46.491
tors. eta vs tors. theta energy: -100.810
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: 4, replica: 6
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -1173.411980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.411980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.690196 (E_RNA)
where:
Base-Base interactions energy: -840.298
where: short stacking energy: -319.354
Base-Backbone interact. energy: 1.492
local terms energy: -335.884503
where:
bonds (distance) C4'-P energy: -49.017
bonds (distance) P-C4' energy: -74.684
flat angles C4'-P-C4' energy: -68.429
flat angles P-C4'-P energy: -55.041
tors. eta vs tors. theta energy: -88.713
Dist. restrs. and SS energy: 1.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -1169.419662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.419662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.212284 (E_RNA)
where:
Base-Base interactions energy: -842.891
where: short stacking energy: -337.304
Base-Backbone interact. energy: -1.999
local terms energy: -325.350876
where:
bonds (distance) C4'-P energy: -53.796
bonds (distance) P-C4' energy: -72.318
flat angles C4'-P-C4' energy: -59.992
flat angles P-C4'-P energy: -44.190
tors. eta vs tors. theta energy: -95.055
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -1122.597560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.597560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.417823 (E_RNA)
where:
Base-Base interactions energy: -809.299
where: short stacking energy: -310.704
Base-Backbone interact. energy: -0.960
local terms energy: -314.159281
where:
bonds (distance) C4'-P energy: -54.335
bonds (distance) P-C4' energy: -55.622
flat angles C4'-P-C4' energy: -64.786
flat angles P-C4'-P energy: -46.110
tors. eta vs tors. theta energy: -93.306
Dist. restrs. and SS energy: 1.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -1026.204327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.204327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.607113 (E_RNA)
where:
Base-Base interactions energy: -742.854
where: short stacking energy: -283.593
Base-Backbone interact. energy: -1.389
local terms energy: -293.364502
where:
bonds (distance) C4'-P energy: -54.847
bonds (distance) P-C4' energy: -60.050
flat angles C4'-P-C4' energy: -59.439
flat angles P-C4'-P energy: -44.719
tors. eta vs tors. theta energy: -74.309
Dist. restrs. and SS energy: 11.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -972.571696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.571696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.190912 (E_RNA)
where:
Base-Base interactions energy: -719.494
where: short stacking energy: -276.439
Base-Backbone interact. energy: -1.834
local terms energy: -259.862773
where:
bonds (distance) C4'-P energy: -47.648
bonds (distance) P-C4' energy: -38.799
flat angles C4'-P-C4' energy: -71.392
flat angles P-C4'-P energy: -41.901
tors. eta vs tors. theta energy: -60.123
Dist. restrs. and SS energy: 8.619 (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: 84
Temperature: 1.300000
Total energy: -973.179622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.179622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.680591 (E_RNA)
where:
Base-Base interactions energy: -694.388
where: short stacking energy: -262.902
Base-Backbone interact. energy: -2.154
local terms energy: -288.138077
where:
bonds (distance) C4'-P energy: -51.238
bonds (distance) P-C4' energy: -46.885
flat angles C4'-P-C4' energy: -77.591
flat angles P-C4'-P energy: -38.889
tors. eta vs tors. theta energy: -73.535
Dist. restrs. and SS energy: 11.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -886.429257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.429257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.162969 (E_RNA)
where:
Base-Base interactions energy: -662.197
where: short stacking energy: -248.793
Base-Backbone interact. energy: -0.694
local terms energy: -241.272304
where:
bonds (distance) C4'-P energy: -36.597
bonds (distance) P-C4' energy: -54.175
flat angles C4'-P-C4' energy: -50.216
flat angles P-C4'-P energy: -31.422
tors. eta vs tors. theta energy: -68.862
Dist. restrs. and SS energy: 17.734 (S_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: 85
Temperature: 0.900000
Total energy: -1300.708614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.708614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.298321 (E_RNA)
where:
Base-Base interactions energy: -905.978
where: short stacking energy: -375.511
Base-Backbone interact. energy: -1.382
local terms energy: -393.938243
where:
bonds (distance) C4'-P energy: -70.975
bonds (distance) P-C4' energy: -68.521
flat angles C4'-P-C4' energy: -79.743
flat angles P-C4'-P energy: -53.830
tors. eta vs tors. theta energy: -120.870
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -1243.026796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.026796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.058407 (E_RNA)
where:
Base-Base interactions energy: -896.082
where: short stacking energy: -361.124
Base-Backbone interact. energy: 2.698
local terms energy: -351.674005
where:
bonds (distance) C4'-P energy: -63.851
bonds (distance) P-C4' energy: -60.812
flat angles C4'-P-C4' energy: -71.197
flat angles P-C4'-P energy: -55.931
tors. eta vs tors. theta energy: -99.882
Dist. restrs. and SS energy: 2.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -1208.413836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.413836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.716050 (E_RNA)
where:
Base-Base interactions energy: -868.084
where: short stacking energy: -351.704
Base-Backbone interact. energy: -0.252
local terms energy: -341.379967
where:
bonds (distance) C4'-P energy: -60.877
bonds (distance) P-C4' energy: -58.950
flat angles C4'-P-C4' energy: -65.481
flat angles P-C4'-P energy: -52.699
tors. eta vs tors. theta energy: -103.372
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: 4, replica: 6
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -1188.306193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.306193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.056754 (E_RNA)
where:
Base-Base interactions energy: -851.095
where: short stacking energy: -324.123
Base-Backbone interact. energy: -0.865
local terms energy: -338.097340
where:
bonds (distance) C4'-P energy: -54.260
bonds (distance) P-C4' energy: -62.860
flat angles C4'-P-C4' energy: -73.836
flat angles P-C4'-P energy: -47.486
tors. eta vs tors. theta energy: -99.654
Dist. restrs. and SS energy: 1.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -1152.520599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.520599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.552024 (E_RNA)
where:
Base-Base interactions energy: -833.746
where: short stacking energy: -327.712
Base-Backbone interact. energy: -0.755
local terms energy: -319.050797
where:
bonds (distance) C4'-P energy: -50.965
bonds (distance) P-C4' energy: -59.111
flat angles C4'-P-C4' energy: -74.279
flat angles P-C4'-P energy: -38.930
tors. eta vs tors. theta energy: -95.766
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: 6, replica: 1
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -1059.248470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.248470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.040907 (E_RNA)
where:
Base-Base interactions energy: -757.926
where: short stacking energy: -294.117
Base-Backbone interact. energy: -0.796
local terms energy: -311.319307
where:
bonds (distance) C4'-P energy: -56.803
bonds (distance) P-C4' energy: -57.840
flat angles C4'-P-C4' energy: -61.109
flat angles P-C4'-P energy: -57.356
tors. eta vs tors. theta energy: -78.212
Dist. restrs. and SS energy: 10.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -1090.214029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.214029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.194803 (E_RNA)
where:
Base-Base interactions energy: -792.079
where: short stacking energy: -305.022
Base-Backbone interact. energy: -0.439
local terms energy: -299.676072
where:
bonds (distance) C4'-P energy: -48.639
bonds (distance) P-C4' energy: -53.400
flat angles C4'-P-C4' energy: -65.144
flat angles P-C4'-P energy: -40.109
tors. eta vs tors. theta energy: -92.385
Dist. restrs. and SS energy: 1.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -989.048315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.048315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.056266 (E_RNA)
where:
Base-Base interactions energy: -703.838
where: short stacking energy: -277.862
Base-Backbone interact. energy: -0.450
local terms energy: -290.768866
where:
bonds (distance) C4'-P energy: -61.033
bonds (distance) P-C4' energy: -59.019
flat angles C4'-P-C4' energy: -58.470
flat angles P-C4'-P energy: -43.177
tors. eta vs tors. theta energy: -69.070
Dist. restrs. and SS energy: 6.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -976.414770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.414770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.732624 (E_RNA)
where:
Base-Base interactions energy: -710.850
where: short stacking energy: -278.599
Base-Backbone interact. energy: -0.732
local terms energy: -270.151247
where:
bonds (distance) C4'-P energy: -56.980
bonds (distance) P-C4' energy: -58.136
flat angles C4'-P-C4' energy: -47.368
flat angles P-C4'-P energy: -38.976
tors. eta vs tors. theta energy: -68.691
Dist. restrs. and SS energy: 5.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -877.972163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.972163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.479417 (E_RNA)
where:
Base-Base interactions energy: -635.110
where: short stacking energy: -247.476
Base-Backbone interact. energy: -0.624
local terms energy: -254.745086
where:
bonds (distance) C4'-P energy: -58.577
bonds (distance) P-C4' energy: -40.278
flat angles C4'-P-C4' energy: -53.480
flat angles P-C4'-P energy: -34.723
tors. eta vs tors. theta energy: -67.687
Dist. restrs. and SS energy: 12.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -1265.051628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.051628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.959955 (E_RNA)
where:
Base-Base interactions energy: -890.584
where: short stacking energy: -361.179
Base-Backbone interact. energy: 0.761
local terms energy: -377.136758
where:
bonds (distance) C4'-P energy: -62.752
bonds (distance) P-C4' energy: -70.593
flat angles C4'-P-C4' energy: -82.582
flat angles P-C4'-P energy: -53.917
tors. eta vs tors. theta energy: -107.293
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: 2, replica: 8
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -1293.976591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.976591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.635791 (E_RNA)
where:
Base-Base interactions energy: -917.239
where: short stacking energy: -373.385
Base-Backbone interact. energy: -1.796
local terms energy: -375.600392
where:
bonds (distance) C4'-P energy: -65.103
bonds (distance) P-C4' energy: -54.658
flat angles C4'-P-C4' energy: -79.482
flat angles P-C4'-P energy: -59.793
tors. eta vs tors. theta energy: -116.565
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: 3, replica: 4
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -1217.969769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.969769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.410320 (E_RNA)
where:
Base-Base interactions energy: -850.315
where: short stacking energy: -339.828
Base-Backbone interact. energy: -0.576
local terms energy: -369.518889
where:
bonds (distance) C4'-P energy: -57.721
bonds (distance) P-C4' energy: -65.467
flat angles C4'-P-C4' energy: -82.323
flat angles P-C4'-P energy: -57.587
tors. eta vs tors. theta energy: -106.421
Dist. restrs. and SS energy: 2.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -1193.894003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.894003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.379793 (E_RNA)
where:
Base-Base interactions energy: -853.633
where: short stacking energy: -345.094
Base-Backbone interact. energy: -0.024
local terms energy: -341.722811
where:
bonds (distance) C4'-P energy: -56.823
bonds (distance) P-C4' energy: -57.126
flat angles C4'-P-C4' energy: -72.761
flat angles P-C4'-P energy: -54.834
tors. eta vs tors. theta energy: -100.179
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: 5, replica: 5
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -1132.969140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.969140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.535029 (E_RNA)
where:
Base-Base interactions energy: -809.233
where: short stacking energy: -315.244
Base-Backbone interact. energy: 0.642
local terms energy: -325.943733
where:
bonds (distance) C4'-P energy: -61.031
bonds (distance) P-C4' energy: -56.473
flat angles C4'-P-C4' energy: -63.939
flat angles P-C4'-P energy: -55.198
tors. eta vs tors. theta energy: -89.304
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: 6, replica: 1
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -1083.394501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.394501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.269912 (E_RNA)
where:
Base-Base interactions energy: -772.834
where: short stacking energy: -298.344
Base-Backbone interact. energy: 0.490
local terms energy: -315.925703
where:
bonds (distance) C4'-P energy: -58.334
bonds (distance) P-C4' energy: -57.513
flat angles C4'-P-C4' energy: -76.849
flat angles P-C4'-P energy: -44.873
tors. eta vs tors. theta energy: -78.356
Dist. restrs. and SS energy: 4.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -1090.376961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.376961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.936301 (E_RNA)
where:
Base-Base interactions energy: -782.396
where: short stacking energy: -314.476
Base-Backbone interact. energy: -1.049
local terms energy: -313.491341
where:
bonds (distance) C4'-P energy: -50.743
bonds (distance) P-C4' energy: -50.378
flat angles C4'-P-C4' energy: -72.393
flat angles P-C4'-P energy: -49.666
tors. eta vs tors. theta energy: -90.311
Dist. restrs. and SS energy: 6.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -953.271712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.271712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.912214 (E_RNA)
where:
Base-Base interactions energy: -684.904
where: short stacking energy: -244.918
Base-Backbone interact. energy: 0.513
local terms energy: -276.521681
where:
bonds (distance) C4'-P energy: -45.905
bonds (distance) P-C4' energy: -53.006
flat angles C4'-P-C4' energy: -59.931
flat angles P-C4'-P energy: -44.901
tors. eta vs tors. theta energy: -72.780
Dist. restrs. and SS energy: 7.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -953.296530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.296530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.124532 (E_RNA)
where:
Base-Base interactions energy: -694.449
where: short stacking energy: -275.051
Base-Backbone interact. energy: -0.662
local terms energy: -278.013209
where:
bonds (distance) C4'-P energy: -41.412
bonds (distance) P-C4' energy: -72.152
flat angles C4'-P-C4' energy: -49.530
flat angles P-C4'-P energy: -41.618
tors. eta vs tors. theta energy: -73.302
Dist. restrs. and SS energy: 19.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -902.419392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.419392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.019767 (E_RNA)
where:
Base-Base interactions energy: -651.785
where: short stacking energy: -246.997
Base-Backbone interact. energy: -1.423
local terms energy: -257.811087
where:
bonds (distance) C4'-P energy: -50.693
bonds (distance) P-C4' energy: -58.905
flat angles C4'-P-C4' energy: -59.958
flat angles P-C4'-P energy: -24.596
tors. eta vs tors. theta energy: -63.659
Dist. restrs. and SS energy: 8.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -1253.131510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.131510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.418897 (E_RNA)
where:
Base-Base interactions energy: -897.336
where: short stacking energy: -363.474
Base-Backbone interact. energy: -0.284
local terms energy: -356.798352
where:
bonds (distance) C4'-P energy: -61.037
bonds (distance) P-C4' energy: -65.935
flat angles C4'-P-C4' energy: -71.792
flat angles P-C4'-P energy: -53.012
tors. eta vs tors. theta energy: -105.022
Dist. restrs. and SS energy: 1.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -1278.476902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.476902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.934782 (E_RNA)
where:
Base-Base interactions energy: -899.644
where: short stacking energy: -379.013
Base-Backbone interact. energy: -0.304
local terms energy: -378.987626
where:
bonds (distance) C4'-P energy: -72.028
bonds (distance) P-C4' energy: -60.828
flat angles C4'-P-C4' energy: -81.951
flat angles P-C4'-P energy: -47.519
tors. eta vs tors. theta energy: -116.662
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: 3, replica: 4
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -1227.971264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.971264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.547547 (E_RNA)
where:
Base-Base interactions energy: -874.814
where: short stacking energy: -347.928
Base-Backbone interact. energy: -1.418
local terms energy: -352.316358
where:
bonds (distance) C4'-P energy: -63.796
bonds (distance) P-C4' energy: -65.691
flat angles C4'-P-C4' energy: -73.696
flat angles P-C4'-P energy: -48.449
tors. eta vs tors. theta energy: -100.684
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: 4, replica: 6
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -1195.450767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.450767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.431736 (E_RNA)
where:
Base-Base interactions energy: -850.390
where: short stacking energy: -348.871
Base-Backbone interact. energy: 4.258
local terms energy: -352.299351
where:
bonds (distance) C4'-P energy: -60.029
bonds (distance) P-C4' energy: -54.656
flat angles C4'-P-C4' energy: -75.865
flat angles P-C4'-P energy: -55.102
tors. eta vs tors. theta energy: -106.647
Dist. restrs. and SS energy: 2.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -1150.702276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.702276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.994590 (E_RNA)
where:
Base-Base interactions energy: -806.770
where: short stacking energy: -319.166
Base-Backbone interact. energy: -1.284
local terms energy: -344.072509
where:
bonds (distance) C4'-P energy: -67.530
bonds (distance) P-C4' energy: -61.304
flat angles C4'-P-C4' energy: -77.641
flat angles P-C4'-P energy: -45.092
tors. eta vs tors. theta energy: -92.505
Dist. restrs. and SS energy: 1.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -1059.684513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.684513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.199837 (E_RNA)
where:
Base-Base interactions energy: -759.098
where: short stacking energy: -299.286
Base-Backbone interact. energy: -0.841
local terms energy: -303.261109
where:
bonds (distance) C4'-P energy: -41.537
bonds (distance) P-C4' energy: -64.614
flat angles C4'-P-C4' energy: -69.191
flat angles P-C4'-P energy: -48.376
tors. eta vs tors. theta energy: -79.543
Dist. restrs. and SS energy: 3.515 (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: 2
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -1055.499877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.499877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.363858 (E_RNA)
where:
Base-Base interactions energy: -751.249
where: short stacking energy: -303.846
Base-Backbone interact. energy: -0.580
local terms energy: -307.534850
where:
bonds (distance) C4'-P energy: -40.729
bonds (distance) P-C4' energy: -59.856
flat angles C4'-P-C4' energy: -70.206
flat angles P-C4'-P energy: -47.176
tors. eta vs tors. theta energy: -89.569
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: 8, replica: 3
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -954.594110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.594110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.834443 (E_RNA)
where:
Base-Base interactions energy: -667.501
where: short stacking energy: -253.157
Base-Backbone interact. energy: -0.250
local terms energy: -293.083719
where:
bonds (distance) C4'-P energy: -58.495
bonds (distance) P-C4' energy: -68.122
flat angles C4'-P-C4' energy: -70.459
flat angles P-C4'-P energy: -32.716
tors. eta vs tors. theta energy: -63.291
Dist. restrs. and SS energy: 6.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -966.038958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.038958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.668243 (E_RNA)
where:
Base-Base interactions energy: -695.606
where: short stacking energy: -277.020
Base-Backbone interact. energy: 4.577
local terms energy: -286.639152
where:
bonds (distance) C4'-P energy: -59.097
bonds (distance) P-C4' energy: -53.892
flat angles C4'-P-C4' energy: -64.153
flat angles P-C4'-P energy: -44.450
tors. eta vs tors. theta energy: -65.047
Dist. restrs. and SS energy: 11.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -882.678945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.678945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.624222 (E_RNA)
where:
Base-Base interactions energy: -630.148
where: short stacking energy: -239.809
Base-Backbone interact. energy: 0.247
local terms energy: -264.723630
where:
bonds (distance) C4'-P energy: -55.501
bonds (distance) P-C4' energy: -56.231
flat angles C4'-P-C4' energy: -52.164
flat angles P-C4'-P energy: -33.854
tors. eta vs tors. theta energy: -66.974
Dist. restrs. and SS energy: 11.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -1285.717007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.717007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.059199 (E_RNA)
where:
Base-Base interactions energy: -900.028
where: short stacking energy: -370.531
Base-Backbone interact. energy: -2.071
local terms energy: -384.960125
where:
bonds (distance) C4'-P energy: -76.161
bonds (distance) P-C4' energy: -63.559
flat angles C4'-P-C4' energy: -78.018
flat angles P-C4'-P energy: -52.023
tors. eta vs tors. theta energy: -115.200
Dist. restrs. and SS energy: 1.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -1259.707351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.707351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.561010 (E_RNA)
where:
Base-Base interactions energy: -885.710
where: short stacking energy: -357.460
Base-Backbone interact. energy: -1.206
local terms energy: -373.644830
where:
bonds (distance) C4'-P energy: -61.705
bonds (distance) P-C4' energy: -66.196
flat angles C4'-P-C4' energy: -75.768
flat angles P-C4'-P energy: -60.256
tors. eta vs tors. theta energy: -109.720
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: 3, replica: 4
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -1222.418378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.418378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.947416 (E_RNA)
where:
Base-Base interactions energy: -863.037
where: short stacking energy: -356.199
Base-Backbone interact. energy: -1.439
local terms energy: -361.471577
where:
bonds (distance) C4'-P energy: -67.402
bonds (distance) P-C4' energy: -61.914
flat angles C4'-P-C4' energy: -77.985
flat angles P-C4'-P energy: -50.220
tors. eta vs tors. theta energy: -103.951
Dist. restrs. and SS energy: 3.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -1183.768736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.768736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.106683 (E_RNA)
where:
Base-Base interactions energy: -834.517
where: short stacking energy: -335.517
Base-Backbone interact. energy: -1.549
local terms energy: -351.040884
where:
bonds (distance) C4'-P energy: -62.952
bonds (distance) P-C4' energy: -68.567
flat angles C4'-P-C4' energy: -75.450
flat angles P-C4'-P energy: -47.302
tors. eta vs tors. theta energy: -96.770
Dist. restrs. and SS energy: 3.338 (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: 88
Temperature: 1.100000
Total energy: -1131.255754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.255754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.471862 (E_RNA)
where:
Base-Base interactions energy: -813.219
where: short stacking energy: -315.869
Base-Backbone interact. energy: -1.617
local terms energy: -317.662585
where:
bonds (distance) C4'-P energy: -52.490
bonds (distance) P-C4' energy: -52.328
flat angles C4'-P-C4' energy: -79.463
flat angles P-C4'-P energy: -49.290
tors. eta vs tors. theta energy: -84.092
Dist. restrs. and SS energy: 1.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -1073.791126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.791126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.192694 (E_RNA)
where:
Base-Base interactions energy: -760.679
where: short stacking energy: -306.126
Base-Backbone interact. energy: 0.025
local terms energy: -322.538854
where:
bonds (distance) C4'-P energy: -60.181
bonds (distance) P-C4' energy: -58.237
flat angles C4'-P-C4' energy: -68.212
flat angles P-C4'-P energy: -51.003
tors. eta vs tors. theta energy: -84.906
Dist. restrs. and SS energy: 9.402 (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: 2
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -1074.642160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.642160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.180458 (E_RNA)
where:
Base-Base interactions energy: -771.942
where: short stacking energy: -292.915
Base-Backbone interact. energy: -0.807
local terms energy: -303.431028
where:
bonds (distance) C4'-P energy: -57.320
bonds (distance) P-C4' energy: -54.797
flat angles C4'-P-C4' energy: -67.696
flat angles P-C4'-P energy: -45.884
tors. eta vs tors. theta energy: -77.734
Dist. restrs. and SS energy: 1.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -958.172768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.172768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.848050 (E_RNA)
where:
Base-Base interactions energy: -678.405
where: short stacking energy: -256.626
Base-Backbone interact. energy: 0.903
local terms energy: -289.345894
where:
bonds (distance) C4'-P energy: -51.513
bonds (distance) P-C4' energy: -57.428
flat angles C4'-P-C4' energy: -62.237
flat angles P-C4'-P energy: -47.908
tors. eta vs tors. theta energy: -70.260
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: 7
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -940.078226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.078226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.990893 (E_RNA)
where:
Base-Base interactions energy: -686.651
where: short stacking energy: -268.005
Base-Backbone interact. energy: 4.837
local terms energy: -265.177621
where:
bonds (distance) C4'-P energy: -45.824
bonds (distance) P-C4' energy: -49.138
flat angles C4'-P-C4' energy: -52.257
flat angles P-C4'-P energy: -47.180
tors. eta vs tors. theta energy: -70.779
Dist. restrs. and SS energy: 6.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -871.291444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.291444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.539709 (E_RNA)
where:
Base-Base interactions energy: -623.423
where: short stacking energy: -234.251
Base-Backbone interact. energy: -0.367
local terms energy: -256.749379
where:
bonds (distance) C4'-P energy: -59.641
bonds (distance) P-C4' energy: -45.934
flat angles C4'-P-C4' energy: -62.361
flat angles P-C4'-P energy: -34.462
tors. eta vs tors. theta energy: -54.351
Dist. restrs. and SS energy: 9.248 (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: 8
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -1299.948530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.948530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.645799 (E_RNA)
where:
Base-Base interactions energy: -921.422
where: short stacking energy: -377.623
Base-Backbone interact. energy: -0.005
local terms energy: -379.219289
where:
bonds (distance) C4'-P energy: -67.940
bonds (distance) P-C4' energy: -60.485
flat angles C4'-P-C4' energy: -83.354
flat angles P-C4'-P energy: -51.678
tors. eta vs tors. theta energy: -115.763
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: 2, replica: 10
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -1245.029564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.029564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.721482 (E_RNA)
where:
Base-Base interactions energy: -872.594
where: short stacking energy: -351.804
Base-Backbone interact. energy: -1.263
local terms energy: -372.864912
where:
bonds (distance) C4'-P energy: -62.911
bonds (distance) P-C4' energy: -66.928
flat angles C4'-P-C4' energy: -79.399
flat angles P-C4'-P energy: -59.735
tors. eta vs tors. theta energy: -103.892
Dist. restrs. and SS energy: 1.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -1216.004327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.004327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.045697 (E_RNA)
where:
Base-Base interactions energy: -857.699
where: short stacking energy: -341.354
Base-Backbone interact. energy: -1.689
local terms energy: -357.657056
where:
bonds (distance) C4'-P energy: -73.574
bonds (distance) P-C4' energy: -61.549
flat angles C4'-P-C4' energy: -78.362
flat angles P-C4'-P energy: -51.498
tors. eta vs tors. theta energy: -92.674
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: 4, replica: 6
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -1186.144663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.144663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.482437 (E_RNA)
where:
Base-Base interactions energy: -845.128
where: short stacking energy: -336.040
Base-Backbone interact. energy: 1.813
local terms energy: -344.166891
where:
bonds (distance) C4'-P energy: -61.268
bonds (distance) P-C4' energy: -71.785
flat angles C4'-P-C4' energy: -68.729
flat angles P-C4'-P energy: -42.275
tors. eta vs tors. theta energy: -100.110
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: 89
Temperature: 1.100000
Total energy: -1133.323046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.323046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.980954 (E_RNA)
where:
Base-Base interactions energy: -819.996
where: short stacking energy: -326.771
Base-Backbone interact. energy: 1.543
local terms energy: -316.527434
where:
bonds (distance) C4'-P energy: -44.757
bonds (distance) P-C4' energy: -51.199
flat angles C4'-P-C4' energy: -71.939
flat angles P-C4'-P energy: -54.499
tors. eta vs tors. theta energy: -94.133
Dist. restrs. and SS energy: 1.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -1102.543681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.543681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.543647 (E_RNA)
where:
Base-Base interactions energy: -780.434
where: short stacking energy: -301.734
Base-Backbone interact. energy: -1.755
local terms energy: -322.354602
where:
bonds (distance) C4'-P energy: -63.177
bonds (distance) P-C4' energy: -56.653
flat angles C4'-P-C4' energy: -70.282
flat angles P-C4'-P energy: -49.288
tors. eta vs tors. theta energy: -82.954
Dist. restrs. and SS energy: 2.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -1061.313103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.313103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.106517 (E_RNA)
where:
Base-Base interactions energy: -768.667
where: short stacking energy: -301.862
Base-Backbone interact. energy: 0.224
local terms energy: -298.664127
where:
bonds (distance) C4'-P energy: -47.302
bonds (distance) P-C4' energy: -45.280
flat angles C4'-P-C4' energy: -73.936
flat angles P-C4'-P energy: -48.475
tors. eta vs tors. theta energy: -83.672
Dist. restrs. and SS energy: 5.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -959.171814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.171814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.249065 (E_RNA)
where:
Base-Base interactions energy: -697.843
where: short stacking energy: -260.952
Base-Backbone interact. energy: 2.424
local terms energy: -271.829627
where:
bonds (distance) C4'-P energy: -60.333
bonds (distance) P-C4' energy: -59.463
flat angles C4'-P-C4' energy: -53.398
flat angles P-C4'-P energy: -36.196
tors. eta vs tors. theta energy: -62.439
Dist. restrs. and SS energy: 8.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -914.430218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.430218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.885436 (E_RNA)
where:
Base-Base interactions energy: -638.589
where: short stacking energy: -260.903
Base-Backbone interact. energy: 0.467
local terms energy: -290.763356
where:
bonds (distance) C4'-P energy: -58.084
bonds (distance) P-C4' energy: -58.489
flat angles C4'-P-C4' energy: -60.451
flat angles P-C4'-P energy: -45.393
tors. eta vs tors. theta energy: -68.346
Dist. restrs. and SS energy: 14.455 (S_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: 89
Temperature: 1.350000
Total energy: -880.146700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.146700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.967662 (E_RNA)
where:
Base-Base interactions energy: -636.219
where: short stacking energy: -237.342
Base-Backbone interact. energy: 2.167
local terms energy: -257.915365
where:
bonds (distance) C4'-P energy: -48.218
bonds (distance) P-C4' energy: -51.160
flat angles C4'-P-C4' energy: -56.142
flat angles P-C4'-P energy: -38.516
tors. eta vs tors. theta energy: -63.880
Dist. restrs. and SS energy: 11.821 (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: 10
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -1272.591218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.591218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.945432 (E_RNA)
where:
Base-Base interactions energy: -886.328
where: short stacking energy: -365.234
Base-Backbone interact. energy: -2.226
local terms energy: -385.391406
where:
bonds (distance) C4'-P energy: -68.167
bonds (distance) P-C4' energy: -71.763
flat angles C4'-P-C4' energy: -79.941
flat angles P-C4'-P energy: -55.768
tors. eta vs tors. theta energy: -109.753
Dist. restrs. and SS energy: 1.354 (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: 8
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -1275.897007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.897007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.736297 (E_RNA)
where:
Base-Base interactions energy: -885.732
where: short stacking energy: -355.264
Base-Backbone interact. energy: -0.335
local terms energy: -390.668963
where:
bonds (distance) C4'-P energy: -66.805
bonds (distance) P-C4' energy: -65.079
flat angles C4'-P-C4' energy: -77.660
flat angles P-C4'-P energy: -61.158
tors. eta vs tors. theta energy: -119.967
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: 3, replica: 6
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -1215.566500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.566500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.298006 (E_RNA)
where:
Base-Base interactions energy: -859.808
where: short stacking energy: -352.786
Base-Backbone interact. energy: -0.281
local terms energy: -358.209470
where:
bonds (distance) C4'-P energy: -60.038
bonds (distance) P-C4' energy: -69.373
flat angles C4'-P-C4' energy: -76.690
flat angles P-C4'-P energy: -49.391
tors. eta vs tors. theta energy: -102.718
Dist. restrs. and SS energy: 2.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -1198.071578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.071578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.693111 (E_RNA)
where:
Base-Base interactions energy: -841.068
where: short stacking energy: -338.399
Base-Backbone interact. energy: 1.038
local terms energy: -358.662918
where:
bonds (distance) C4'-P energy: -54.219
bonds (distance) P-C4' energy: -69.079
flat angles C4'-P-C4' energy: -71.253
flat angles P-C4'-P energy: -59.804
tors. eta vs tors. theta energy: -104.308
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: 5, replica: 2
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -1099.198921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.198921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.492264 (E_RNA)
where:
Base-Base interactions energy: -770.762
where: short stacking energy: -306.508
Base-Backbone interact. energy: 1.464
local terms energy: -337.194901
where:
bonds (distance) C4'-P energy: -60.578
bonds (distance) P-C4' energy: -64.485
flat angles C4'-P-C4' energy: -70.024
flat angles P-C4'-P energy: -56.929
tors. eta vs tors. theta energy: -85.180
Dist. restrs. and SS energy: 7.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -1145.476471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.476471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.199580 (E_RNA)
where:
Base-Base interactions energy: -803.003
where: short stacking energy: -314.756
Base-Backbone interact. energy: -0.590
local terms energy: -342.606406
where:
bonds (distance) C4'-P energy: -69.542
bonds (distance) P-C4' energy: -60.804
flat angles C4'-P-C4' energy: -76.499
flat angles P-C4'-P energy: -47.137
tors. eta vs tors. theta energy: -88.624
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: 7, replica: 7
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -1030.743725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.743725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.750591 (E_RNA)
where:
Base-Base interactions energy: -726.706
where: short stacking energy: -274.736
Base-Backbone interact. energy: 0.819
local terms energy: -314.864379
where:
bonds (distance) C4'-P energy: -62.602
bonds (distance) P-C4' energy: -64.125
flat angles C4'-P-C4' energy: -51.705
flat angles P-C4'-P energy: -44.239
tors. eta vs tors. theta energy: -92.193
Dist. restrs. and SS energy: 10.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -993.397556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.397556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.762358 (E_RNA)
where:
Base-Base interactions energy: -713.086
where: short stacking energy: -292.896
Base-Backbone interact. energy: 0.236
local terms energy: -284.912547
where:
bonds (distance) C4'-P energy: -47.855
bonds (distance) P-C4' energy: -54.957
flat angles C4'-P-C4' energy: -65.763
flat angles P-C4'-P energy: -35.385
tors. eta vs tors. theta energy: -80.952
Dist. restrs. and SS energy: 4.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -923.181835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.181835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.737071 (E_RNA)
where:
Base-Base interactions energy: -670.543
where: short stacking energy: -236.259
Base-Backbone interact. energy: 0.760
local terms energy: -263.954141
where:
bonds (distance) C4'-P energy: -51.049
bonds (distance) P-C4' energy: -59.535
flat angles C4'-P-C4' energy: -50.035
flat angles P-C4'-P energy: -35.603
tors. eta vs tors. theta energy: -67.732
Dist. restrs. and SS energy: 10.555 (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: 3
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -895.001666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.001666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.768278 (E_RNA)
where:
Base-Base interactions energy: -639.836
where: short stacking energy: -237.760
Base-Backbone interact. energy: 0.665
local terms energy: -262.597093
where:
bonds (distance) C4'-P energy: -49.315
bonds (distance) P-C4' energy: -46.733
flat angles C4'-P-C4' energy: -65.764
flat angles P-C4'-P energy: -39.996
tors. eta vs tors. theta energy: -60.787
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: 1, replica: 10
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -1271.864100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.864100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.976584 (E_RNA)
where:
Base-Base interactions energy: -882.294
where: short stacking energy: -360.632
Base-Backbone interact. energy: 1.313
local terms energy: -391.996106
where:
bonds (distance) C4'-P energy: -71.211
bonds (distance) P-C4' energy: -77.715
flat angles C4'-P-C4' energy: -78.351
flat angles P-C4'-P energy: -59.466
tors. eta vs tors. theta energy: -105.253
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: 2, replica: 8
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -1274.453760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.453760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.653766 (E_RNA)
where:
Base-Base interactions energy: -891.932
where: short stacking energy: -377.461
Base-Backbone interact. energy: -0.658
local terms energy: -383.063550
where:
bonds (distance) C4'-P energy: -65.276
bonds (distance) P-C4' energy: -68.168
flat angles C4'-P-C4' energy: -68.681
flat angles P-C4'-P energy: -59.725
tors. eta vs tors. theta energy: -121.213
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -1216.568791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.568791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.195451 (E_RNA)
where:
Base-Base interactions energy: -867.718
where: short stacking energy: -345.350
Base-Backbone interact. energy: -1.203
local terms energy: -348.274519
where:
bonds (distance) C4'-P energy: -62.512
bonds (distance) P-C4' energy: -63.915
flat angles C4'-P-C4' energy: -78.353
flat angles P-C4'-P energy: -46.655
tors. eta vs tors. theta energy: -96.838
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: 4, replica: 4
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -1202.423013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.423013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.370869 (E_RNA)
where:
Base-Base interactions energy: -857.695
where: short stacking energy: -353.044
Base-Backbone interact. energy: 4.003
local terms energy: -349.679050
where:
bonds (distance) C4'-P energy: -52.634
bonds (distance) P-C4' energy: -64.787
flat angles C4'-P-C4' energy: -72.629
flat angles P-C4'-P energy: -58.178
tors. eta vs tors. theta energy: -101.450
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -1134.658016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.658016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.023646 (E_RNA)
where:
Base-Base interactions energy: -806.149
where: short stacking energy: -324.019
Base-Backbone interact. energy: -1.082
local terms energy: -334.792274
where:
bonds (distance) C4'-P energy: -57.632
bonds (distance) P-C4' energy: -67.703
flat angles C4'-P-C4' energy: -65.806
flat angles P-C4'-P energy: -44.794
tors. eta vs tors. theta energy: -98.857
Dist. restrs. and SS energy: 7.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -1134.437536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.437536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.790089 (E_RNA)
where:
Base-Base interactions energy: -814.658
where: short stacking energy: -321.052
Base-Backbone interact. energy: -1.094
local terms energy: -320.037529
where:
bonds (distance) C4'-P energy: -51.389
bonds (distance) P-C4' energy: -69.613
flat angles C4'-P-C4' energy: -61.121
flat angles P-C4'-P energy: -49.789
tors. eta vs tors. theta energy: -88.126
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: 7, replica: 7
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -1021.750740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.750740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.068710 (E_RNA)
where:
Base-Base interactions energy: -724.946
where: short stacking energy: -289.038
Base-Backbone interact. energy: -0.761
local terms energy: -304.362036
where:
bonds (distance) C4'-P energy: -62.570
bonds (distance) P-C4' energy: -50.758
flat angles C4'-P-C4' energy: -67.926
flat angles P-C4'-P energy: -38.580
tors. eta vs tors. theta energy: -84.528
Dist. restrs. and SS energy: 8.318 (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: 9
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -985.069336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.069336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.440624 (E_RNA)
where:
Base-Base interactions energy: -706.786
where: short stacking energy: -269.532
Base-Backbone interact. energy: -0.864
local terms energy: -282.791054
where:
bonds (distance) C4'-P energy: -47.363
bonds (distance) P-C4' energy: -57.397
flat angles C4'-P-C4' energy: -59.714
flat angles P-C4'-P energy: -43.688
tors. eta vs tors. theta energy: -74.629
Dist. restrs. and SS energy: 5.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -983.374851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.374851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.211235 (E_RNA)
where:
Base-Base interactions energy: -700.842
where: short stacking energy: -268.739
Base-Backbone interact. energy: -1.658
local terms energy: -290.711728
where:
bonds (distance) C4'-P energy: -39.909
bonds (distance) P-C4' energy: -58.687
flat angles C4'-P-C4' energy: -66.391
flat angles P-C4'-P energy: -46.193
tors. eta vs tors. theta energy: -79.532
Dist. restrs. and SS energy: 9.836 (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: 3
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -875.221340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.221340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.382415 (E_RNA)
where:
Base-Base interactions energy: -627.400
where: short stacking energy: -227.748
Base-Backbone interact. energy: 3.394
local terms energy: -263.376995
where:
bonds (distance) C4'-P energy: -56.129
bonds (distance) P-C4' energy: -63.256
flat angles C4'-P-C4' energy: -61.484
flat angles P-C4'-P energy: -29.773
tors. eta vs tors. theta energy: -52.736
Dist. restrs. and SS energy: 12.161 (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: 8
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -1311.884923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.884923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.181194 (E_RNA)
where:
Base-Base interactions energy: -939.211
where: short stacking energy: -389.031
Base-Backbone interact. energy: -0.793
local terms energy: -372.177286
where:
bonds (distance) C4'-P energy: -55.981
bonds (distance) P-C4' energy: -58.940
flat angles C4'-P-C4' energy: -74.981
flat angles P-C4'-P energy: -58.565
tors. eta vs tors. theta energy: -123.710
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: 10
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -1245.954475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.954475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.991378 (E_RNA)
where:
Base-Base interactions energy: -880.349
where: short stacking energy: -359.763
Base-Backbone interact. energy: -1.888
local terms energy: -364.754718
where:
bonds (distance) C4'-P energy: -64.449
bonds (distance) P-C4' energy: -69.351
flat angles C4'-P-C4' energy: -70.231
flat angles P-C4'-P energy: -55.848
tors. eta vs tors. theta energy: -104.876
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: 92
Temperature: 1.000000
Total energy: -1190.618700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.618700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.603306 (E_RNA)
where:
Base-Base interactions energy: -850.124
where: short stacking energy: -343.158
Base-Backbone interact. energy: 2.695
local terms energy: -344.174806
where:
bonds (distance) C4'-P energy: -63.003
bonds (distance) P-C4' energy: -56.155
flat angles C4'-P-C4' energy: -72.711
flat angles P-C4'-P energy: -52.977
tors. eta vs tors. theta energy: -99.329
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: 4, replica: 6
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -1179.314277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.314277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.840557 (E_RNA)
where:
Base-Base interactions energy: -858.509
where: short stacking energy: -337.822
Base-Backbone interact. energy: 1.996
local terms energy: -327.327778
where:
bonds (distance) C4'-P energy: -61.194
bonds (distance) P-C4' energy: -55.858
flat angles C4'-P-C4' energy: -66.814
flat angles P-C4'-P energy: -47.047
tors. eta vs tors. theta energy: -96.415
Dist. restrs. and SS energy: 4.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -1167.837951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.837951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.263638 (E_RNA)
where:
Base-Base interactions energy: -831.651
where: short stacking energy: -343.192
Base-Backbone interact. energy: -0.341
local terms energy: -337.271016
where:
bonds (distance) C4'-P energy: -57.253
bonds (distance) P-C4' energy: -67.073
flat angles C4'-P-C4' energy: -67.396
flat angles P-C4'-P energy: -47.303
tors. eta vs tors. theta energy: -98.245
Dist. restrs. and SS energy: 1.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -1086.245337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.245337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.761446 (E_RNA)
where:
Base-Base interactions energy: -752.653
where: short stacking energy: -299.702
Base-Backbone interact. energy: -0.647
local terms energy: -337.461884
where:
bonds (distance) C4'-P energy: -57.877
bonds (distance) P-C4' energy: -63.469
flat angles C4'-P-C4' energy: -69.827
flat angles P-C4'-P energy: -52.083
tors. eta vs tors. theta energy: -94.206
Dist. restrs. and SS energy: 4.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -982.795713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.795713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.687064 (E_RNA)
where:
Base-Base interactions energy: -703.056
where: short stacking energy: -271.186
Base-Backbone interact. energy: -0.528
local terms energy: -293.102510
where:
bonds (distance) C4'-P energy: -57.444
bonds (distance) P-C4' energy: -61.160
flat angles C4'-P-C4' energy: -53.885
flat angles P-C4'-P energy: -43.491
tors. eta vs tors. theta energy: -77.121
Dist. restrs. and SS energy: 13.891 (S_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: 92
Temperature: 1.250000
Total energy: -961.642028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.642028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.096751 (E_RNA)
where:
Base-Base interactions energy: -691.842
where: short stacking energy: -256.217
Base-Backbone interact. energy: -2.108
local terms energy: -278.145965
where:
bonds (distance) C4'-P energy: -43.984
bonds (distance) P-C4' energy: -52.065
flat angles C4'-P-C4' energy: -64.246
flat angles P-C4'-P energy: -39.628
tors. eta vs tors. theta energy: -78.223
Dist. restrs. and SS energy: 10.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -1011.336822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.336822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.630360 (E_RNA)
where:
Base-Base interactions energy: -735.587
where: short stacking energy: -281.267
Base-Backbone interact. energy: -1.381
local terms energy: -282.662233
where:
bonds (distance) C4'-P energy: -49.819
bonds (distance) P-C4' energy: -51.016
flat angles C4'-P-C4' energy: -64.281
flat angles P-C4'-P energy: -36.317
tors. eta vs tors. theta energy: -81.229
Dist. restrs. and SS energy: 8.294 (S_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: 92
Temperature: 1.350000
Total energy: -858.937619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.937619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.773609 (E_RNA)
where:
Base-Base interactions energy: -643.611
where: short stacking energy: -238.902
Base-Backbone interact. energy: -1.267
local terms energy: -225.895108
where:
bonds (distance) C4'-P energy: -44.390
bonds (distance) P-C4' energy: -57.025
flat angles C4'-P-C4' energy: -53.483
flat angles P-C4'-P energy: -22.054
tors. eta vs tors. theta energy: -48.943
Dist. restrs. and SS energy: 11.836 (S_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: 93
Temperature: 0.900000
Total energy: -1294.702898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.702898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.501395 (E_RNA)
where:
Base-Base interactions energy: -915.529
where: short stacking energy: -367.772
Base-Backbone interact. energy: -0.458
local terms energy: -379.514158
where:
bonds (distance) C4'-P energy: -66.483
bonds (distance) P-C4' energy: -67.239
flat angles C4'-P-C4' energy: -76.040
flat angles P-C4'-P energy: -52.774
tors. eta vs tors. theta energy: -116.979
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: 2, replica: 4
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -1227.237311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.237311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.167322 (E_RNA)
where:
Base-Base interactions energy: -865.526
where: short stacking energy: -348.417
Base-Backbone interact. energy: -0.520
local terms energy: -362.121459
where:
bonds (distance) C4'-P energy: -57.435
bonds (distance) P-C4' energy: -69.548
flat angles C4'-P-C4' energy: -75.852
flat angles P-C4'-P energy: -57.145
tors. eta vs tors. theta energy: -102.141
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: 3, replica: 10
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -1223.934702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.934702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.562027 (E_RNA)
where:
Base-Base interactions energy: -859.809
where: short stacking energy: -350.588
Base-Backbone interact. energy: -1.294
local terms energy: -364.459387
where:
bonds (distance) C4'-P energy: -62.266
bonds (distance) P-C4' energy: -62.012
flat angles C4'-P-C4' energy: -76.146
flat angles P-C4'-P energy: -55.491
tors. eta vs tors. theta energy: -108.545
Dist. restrs. and SS energy: 1.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -1190.194628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.194628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.758220 (E_RNA)
where:
Base-Base interactions energy: -847.314
where: short stacking energy: -337.504
Base-Backbone interact. energy: -1.264
local terms energy: -342.179902
where:
bonds (distance) C4'-P energy: -60.178
bonds (distance) P-C4' energy: -64.212
flat angles C4'-P-C4' energy: -70.847
flat angles P-C4'-P energy: -54.341
tors. eta vs tors. theta energy: -92.603
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: 5, replica: 6
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -1135.672757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.672757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.778564 (E_RNA)
where:
Base-Base interactions energy: -803.543
where: short stacking energy: -315.213
Base-Backbone interact. energy: -1.811
local terms energy: -334.424223
where:
bonds (distance) C4'-P energy: -55.491
bonds (distance) P-C4' energy: -70.375
flat angles C4'-P-C4' energy: -71.419
flat angles P-C4'-P energy: -41.258
tors. eta vs tors. theta energy: -95.882
Dist. restrs. and SS energy: 4.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -1110.610240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.610240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.182797 (E_RNA)
where:
Base-Base interactions energy: -768.958
where: short stacking energy: -301.573
Base-Backbone interact. energy: -0.022
local terms energy: -346.202648
where:
bonds (distance) C4'-P energy: -65.706
bonds (distance) P-C4' energy: -67.663
flat angles C4'-P-C4' energy: -70.346
flat angles P-C4'-P energy: -48.303
tors. eta vs tors. theta energy: -94.184
Dist. restrs. and SS energy: 4.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -983.794750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.794750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.124946 (E_RNA)
where:
Base-Base interactions energy: -715.497
where: short stacking energy: -271.911
Base-Backbone interact. energy: 0.099
local terms energy: -272.727193
where:
bonds (distance) C4'-P energy: -60.102
bonds (distance) P-C4' energy: -50.857
flat angles C4'-P-C4' energy: -60.312
flat angles P-C4'-P energy: -39.699
tors. eta vs tors. theta energy: -61.757
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: 8, replica: 7
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -985.234056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.234056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.431228 (E_RNA)
where:
Base-Base interactions energy: -701.885
where: short stacking energy: -276.476
Base-Backbone interact. energy: 0.937
local terms energy: -293.482850
where:
bonds (distance) C4'-P energy: -55.145
bonds (distance) P-C4' energy: -58.311
flat angles C4'-P-C4' energy: -63.938
flat angles P-C4'-P energy: -39.476
tors. eta vs tors. theta energy: -76.614
Dist. restrs. and SS energy: 9.197 (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: 93
Temperature: 1.300000
Total energy: -1015.563742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.563742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.905942 (E_RNA)
where:
Base-Base interactions energy: -726.390
where: short stacking energy: -273.579
Base-Backbone interact. energy: 0.850
local terms energy: -293.365604
where:
bonds (distance) C4'-P energy: -51.356
bonds (distance) P-C4' energy: -56.087
flat angles C4'-P-C4' energy: -68.170
flat angles P-C4'-P energy: -35.749
tors. eta vs tors. theta energy: -82.004
Dist. restrs. and SS energy: 3.342 (S_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: 93
Temperature: 1.350000
Total energy: -872.450757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.450757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.477156 (E_RNA)
where:
Base-Base interactions energy: -639.056
where: short stacking energy: -220.536
Base-Backbone interact. energy: -1.352
local terms energy: -240.068669
where:
bonds (distance) C4'-P energy: -45.123
bonds (distance) P-C4' energy: -49.189
flat angles C4'-P-C4' energy: -60.274
flat angles P-C4'-P energy: -25.483
tors. eta vs tors. theta energy: -59.999
Dist. restrs. and SS energy: 8.026 (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: 94
Temperature: 0.900000
Total energy: -1304.087835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.087835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.734943 (E_RNA)
where:
Base-Base interactions energy: -906.360
where: short stacking energy: -370.549
Base-Backbone interact. energy: -1.142
local terms energy: -397.232599
where:
bonds (distance) C4'-P energy: -70.573
bonds (distance) P-C4' energy: -72.510
flat angles C4'-P-C4' energy: -79.445
flat angles P-C4'-P energy: -56.050
tors. eta vs tors. theta energy: -118.655
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: 2, replica: 4
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -1218.857424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.857424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.369254 (E_RNA)
where:
Base-Base interactions energy: -870.080
where: short stacking energy: -359.479
Base-Backbone interact. energy: -2.219
local terms energy: -348.069790
where:
bonds (distance) C4'-P energy: -67.551
bonds (distance) P-C4' energy: -53.080
flat angles C4'-P-C4' energy: -73.112
flat angles P-C4'-P energy: -51.353
tors. eta vs tors. theta energy: -102.974
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: 3, replica: 10
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -1218.531474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.531474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.425371 (E_RNA)
where:
Base-Base interactions energy: -868.711
where: short stacking energy: -352.573
Base-Backbone interact. energy: 2.408
local terms energy: -353.121968
where:
bonds (distance) C4'-P energy: -65.134
bonds (distance) P-C4' energy: -63.787
flat angles C4'-P-C4' energy: -76.458
flat angles P-C4'-P energy: -48.487
tors. eta vs tors. theta energy: -99.256
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: 4, replica: 5
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -1167.785163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.785163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.612808 (E_RNA)
where:
Base-Base interactions energy: -838.957
where: short stacking energy: -340.469
Base-Backbone interact. energy: 0.146
local terms energy: -329.801831
where:
bonds (distance) C4'-P energy: -55.913
bonds (distance) P-C4' energy: -64.460
flat angles C4'-P-C4' energy: -64.406
flat angles P-C4'-P energy: -52.091
tors. eta vs tors. theta energy: -92.932
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -1119.156992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.156992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.780070 (E_RNA)
where:
Base-Base interactions energy: -790.156
where: short stacking energy: -313.210
Base-Backbone interact. energy: 1.708
local terms energy: -332.332302
where:
bonds (distance) C4'-P energy: -61.866
bonds (distance) P-C4' energy: -64.274
flat angles C4'-P-C4' energy: -75.388
flat angles P-C4'-P energy: -45.829
tors. eta vs tors. theta energy: -84.975
Dist. restrs. and SS energy: 1.623 (S_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: 94
Temperature: 1.150000
Total energy: -1123.375689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.375689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.371024 (E_RNA)
where:
Base-Base interactions energy: -787.415
where: short stacking energy: -313.417
Base-Backbone interact. energy: -1.287
local terms energy: -335.668891
where:
bonds (distance) C4'-P energy: -67.702
bonds (distance) P-C4' energy: -48.311
flat angles C4'-P-C4' energy: -74.077
flat angles P-C4'-P energy: -49.314
tors. eta vs tors. theta energy: -96.265
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: 7, replica: 9
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -950.782820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.782820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.404909 (E_RNA)
where:
Base-Base interactions energy: -679.905
where: short stacking energy: -254.082
Base-Backbone interact. energy: -1.187
local terms energy: -282.313136
where:
bonds (distance) C4'-P energy: -58.397
bonds (distance) P-C4' energy: -57.832
flat angles C4'-P-C4' energy: -56.610
flat angles P-C4'-P energy: -39.976
tors. eta vs tors. theta energy: -69.499
Dist. restrs. and SS energy: 12.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -968.412783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.412783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.049335 (E_RNA)
where:
Base-Base interactions energy: -677.842
where: short stacking energy: -266.592
Base-Backbone interact. energy: -0.038
local terms energy: -300.169425
where:
bonds (distance) C4'-P energy: -61.349
bonds (distance) P-C4' energy: -71.602
flat angles C4'-P-C4' energy: -57.856
flat angles P-C4'-P energy: -35.588
tors. eta vs tors. theta energy: -73.774
Dist. restrs. and SS energy: 9.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -975.421296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.421296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.252850 (E_RNA)
where:
Base-Base interactions energy: -708.772
where: short stacking energy: -286.151
Base-Backbone interact. energy: -0.644
local terms energy: -269.836864
where:
bonds (distance) C4'-P energy: -32.145
bonds (distance) P-C4' energy: -61.712
flat angles C4'-P-C4' energy: -53.400
flat angles P-C4'-P energy: -43.301
tors. eta vs tors. theta energy: -79.280
Dist. restrs. and SS energy: 3.832 (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: 3
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -885.737014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.737014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.689177 (E_RNA)
where:
Base-Base interactions energy: -650.687
where: short stacking energy: -239.888
Base-Backbone interact. energy: 1.466
local terms energy: -248.468225
where:
bonds (distance) C4'-P energy: -50.230
bonds (distance) P-C4' energy: -51.492
flat angles C4'-P-C4' energy: -55.143
flat angles P-C4'-P energy: -30.930
tors. eta vs tors. theta energy: -60.672
Dist. restrs. and SS energy: 11.952 (S_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: 95
Temperature: 0.900000
Total energy: -1296.868064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.868064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.127155 (E_RNA)
where:
Base-Base interactions energy: -917.659
where: short stacking energy: -385.301
Base-Backbone interact. energy: -0.581
local terms energy: -378.887100
where:
bonds (distance) C4'-P energy: -61.621
bonds (distance) P-C4' energy: -66.040
flat angles C4'-P-C4' energy: -82.397
flat angles P-C4'-P energy: -53.565
tors. eta vs tors. theta energy: -115.264
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: 4
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -1214.290622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.290622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.116995 (E_RNA)
where:
Base-Base interactions energy: -843.202
where: short stacking energy: -342.492
Base-Backbone interact. energy: 0.400
local terms energy: -375.315351
where:
bonds (distance) C4'-P energy: -69.622
bonds (distance) P-C4' energy: -70.843
flat angles C4'-P-C4' energy: -71.543
flat angles P-C4'-P energy: -57.572
tors. eta vs tors. theta energy: -105.736
Dist. restrs. and SS energy: 3.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -1218.770436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.770436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.875901 (E_RNA)
where:
Base-Base interactions energy: -856.234
where: short stacking energy: -353.491
Base-Backbone interact. energy: -3.172
local terms energy: -361.469655
where:
bonds (distance) C4'-P energy: -62.806
bonds (distance) P-C4' energy: -65.122
flat angles C4'-P-C4' energy: -77.303
flat angles P-C4'-P energy: -53.185
tors. eta vs tors. theta energy: -103.053
Dist. restrs. and SS energy: 2.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -1171.027751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.027751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.988210 (E_RNA)
where:
Base-Base interactions energy: -843.653
where: short stacking energy: -337.824
Base-Backbone interact. energy: -0.528
local terms energy: -327.806808
where:
bonds (distance) C4'-P energy: -63.964
bonds (distance) P-C4' energy: -66.894
flat angles C4'-P-C4' energy: -62.538
flat angles P-C4'-P energy: -45.114
tors. eta vs tors. theta energy: -89.298
Dist. restrs. and SS energy: 0.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -1100.850252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.850252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.235725 (E_RNA)
where:
Base-Base interactions energy: -778.826
where: short stacking energy: -315.880
Base-Backbone interact. energy: 0.769
local terms energy: -324.178683
where:
bonds (distance) C4'-P energy: -58.614
bonds (distance) P-C4' energy: -64.180
flat angles C4'-P-C4' energy: -62.474
flat angles P-C4'-P energy: -46.340
tors. eta vs tors. theta energy: -92.571
Dist. restrs. and SS energy: 1.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -1131.587670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.587670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.368727 (E_RNA)
where:
Base-Base interactions energy: -791.604
where: short stacking energy: -314.303
Base-Backbone interact. energy: -0.968
local terms energy: -341.797306
where:
bonds (distance) C4'-P energy: -58.925
bonds (distance) P-C4' energy: -62.741
flat angles C4'-P-C4' energy: -68.799
flat angles P-C4'-P energy: -51.712
tors. eta vs tors. theta energy: -99.621
Dist. restrs. and SS energy: 2.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -957.190620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.190620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.829930 (E_RNA)
where:
Base-Base interactions energy: -680.699
where: short stacking energy: -239.626
Base-Backbone interact. energy: -1.490
local terms energy: -285.640483
where:
bonds (distance) C4'-P energy: -55.855
bonds (distance) P-C4' energy: -60.740
flat angles C4'-P-C4' energy: -63.493
flat angles P-C4'-P energy: -39.693
tors. eta vs tors. theta energy: -65.860
Dist. restrs. and SS energy: 10.639 (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: 7
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -966.526906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.526906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.708246 (E_RNA)
where:
Base-Base interactions energy: -686.045
where: short stacking energy: -275.455
Base-Backbone interact. energy: 7.266
local terms energy: -296.930132
where:
bonds (distance) C4'-P energy: -54.604
bonds (distance) P-C4' energy: -67.957
flat angles C4'-P-C4' energy: -58.714
flat angles P-C4'-P energy: -34.521
tors. eta vs tors. theta energy: -81.135
Dist. restrs. and SS energy: 9.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -984.885163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.885163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.485822 (E_RNA)
where:
Base-Base interactions energy: -707.924
where: short stacking energy: -265.935
Base-Backbone interact. energy: -1.296
local terms energy: -278.265808
where:
bonds (distance) C4'-P energy: -58.546
bonds (distance) P-C4' energy: -48.128
flat angles C4'-P-C4' energy: -48.366
flat angles P-C4'-P energy: -49.981
tors. eta vs tors. theta energy: -73.245
Dist. restrs. and SS energy: 2.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -878.605246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.605246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.436772 (E_RNA)
where:
Base-Base interactions energy: -637.117
where: short stacking energy: -250.545
Base-Backbone interact. energy: -1.164
local terms energy: -257.155164
where:
bonds (distance) C4'-P energy: -50.458
bonds (distance) P-C4' energy: -55.361
flat angles C4'-P-C4' energy: -54.846
flat angles P-C4'-P energy: -33.314
tors. eta vs tors. theta energy: -63.176
Dist. restrs. and SS energy: 16.832 (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: 8
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -1290.059265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.059265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.509079 (E_RNA)
where:
Base-Base interactions energy: -909.169
where: short stacking energy: -368.784
Base-Backbone interact. energy: -0.503
local terms energy: -380.837001
where:
bonds (distance) C4'-P energy: -69.331
bonds (distance) P-C4' energy: -64.952
flat angles C4'-P-C4' energy: -80.688
flat angles P-C4'-P energy: -56.116
tors. eta vs tors. theta energy: -109.749
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: 2, replica: 4
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -1225.517326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.517326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.531296 (E_RNA)
where:
Base-Base interactions energy: -876.623
where: short stacking energy: -357.362
Base-Backbone interact. energy: 1.814
local terms energy: -354.722005
where:
bonds (distance) C4'-P energy: -64.879
bonds (distance) P-C4' energy: -63.461
flat angles C4'-P-C4' energy: -74.055
flat angles P-C4'-P energy: -51.148
tors. eta vs tors. theta energy: -101.178
Dist. restrs. and SS energy: 4.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -1195.935720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.935720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.304647 (E_RNA)
where:
Base-Base interactions energy: -858.246
where: short stacking energy: -341.923
Base-Backbone interact. energy: -1.109
local terms energy: -336.948854
where:
bonds (distance) C4'-P energy: -58.371
bonds (distance) P-C4' energy: -67.567
flat angles C4'-P-C4' energy: -69.924
flat angles P-C4'-P energy: -49.575
tors. eta vs tors. theta energy: -91.512
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: 10
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -1170.859445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.859445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.725578 (E_RNA)
where:
Base-Base interactions energy: -850.998
where: short stacking energy: -341.671
Base-Backbone interact. energy: -1.412
local terms energy: -320.315675
where:
bonds (distance) C4'-P energy: -54.083
bonds (distance) P-C4' energy: -50.347
flat angles C4'-P-C4' energy: -66.995
flat angles P-C4'-P energy: -48.590
tors. eta vs tors. theta energy: -100.301
Dist. restrs. and SS energy: 1.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -1154.848819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.848819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.414446 (E_RNA)
where:
Base-Base interactions energy: -835.668
where: short stacking energy: -341.178
Base-Backbone interact. energy: 0.598
local terms energy: -321.344408
where:
bonds (distance) C4'-P energy: -56.160
bonds (distance) P-C4' energy: -57.503
flat angles C4'-P-C4' energy: -67.822
flat angles P-C4'-P energy: -45.296
tors. eta vs tors. theta energy: -94.563
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: 6, replica: 2
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -1083.027360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.027360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.896677 (E_RNA)
where:
Base-Base interactions energy: -758.452
where: short stacking energy: -305.907
Base-Backbone interact. energy: -1.550
local terms energy: -325.894709
where:
bonds (distance) C4'-P energy: -65.469
bonds (distance) P-C4' energy: -69.373
flat angles C4'-P-C4' energy: -69.160
flat angles P-C4'-P energy: -39.887
tors. eta vs tors. theta energy: -82.007
Dist. restrs. and SS energy: 2.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -1017.105921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.105921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.492452 (E_RNA)
where:
Base-Base interactions energy: -734.095
where: short stacking energy: -285.868
Base-Backbone interact. energy: 1.215
local terms energy: -294.612997
where:
bonds (distance) C4'-P energy: -58.463
bonds (distance) P-C4' energy: -48.251
flat angles C4'-P-C4' energy: -59.062
flat angles P-C4'-P energy: -47.867
tors. eta vs tors. theta energy: -80.969
Dist. restrs. and SS energy: 10.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -935.830878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.830878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.348175 (E_RNA)
where:
Base-Base interactions energy: -696.519
where: short stacking energy: -270.249
Base-Backbone interact. energy: 0.288
local terms energy: -255.116208
where:
bonds (distance) C4'-P energy: -54.144
bonds (distance) P-C4' energy: -43.473
flat angles C4'-P-C4' energy: -62.488
flat angles P-C4'-P energy: -30.543
tors. eta vs tors. theta energy: -64.468
Dist. restrs. and SS energy: 15.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -995.028282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.028282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.742281 (E_RNA)
where:
Base-Base interactions energy: -718.683
where: short stacking energy: -279.125
Base-Backbone interact. energy: -0.209
local terms energy: -282.850490
where:
bonds (distance) C4'-P energy: -47.922
bonds (distance) P-C4' energy: -61.301
flat angles C4'-P-C4' energy: -56.572
flat angles P-C4'-P energy: -44.196
tors. eta vs tors. theta energy: -72.859
Dist. restrs. and SS energy: 6.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -877.314307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.314307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.816462 (E_RNA)
where:
Base-Base interactions energy: -634.525
where: short stacking energy: -246.106
Base-Backbone interact. energy: 1.055
local terms energy: -263.346455
where:
bonds (distance) C4'-P energy: -40.630
bonds (distance) P-C4' energy: -55.015
flat angles C4'-P-C4' energy: -59.262
flat angles P-C4'-P energy: -43.945
tors. eta vs tors. theta energy: -64.495
Dist. restrs. and SS energy: 19.502 (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: 8
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -1294.046470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.046470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.742776 (E_RNA)
where:
Base-Base interactions energy: -918.504
where: short stacking energy: -387.974
Base-Backbone interact. energy: -0.556
local terms energy: -375.682508
where:
bonds (distance) C4'-P energy: -69.161
bonds (distance) P-C4' energy: -66.247
flat angles C4'-P-C4' energy: -75.042
flat angles P-C4'-P energy: -54.369
tors. eta vs tors. theta energy: -110.863
Dist. restrs. and SS energy: 0.696 (S_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: 97
Temperature: 0.950000
Total energy: -1215.500371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.500371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.914835 (E_RNA)
where:
Base-Base interactions energy: -863.910
where: short stacking energy: -349.061
Base-Backbone interact. energy: -1.635
local terms energy: -350.369789
where:
bonds (distance) C4'-P energy: -64.807
bonds (distance) P-C4' energy: -62.673
flat angles C4'-P-C4' energy: -73.130
flat angles P-C4'-P energy: -52.338
tors. eta vs tors. theta energy: -97.421
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: 3, replica: 4
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -1185.039757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.039757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.065781 (E_RNA)
where:
Base-Base interactions energy: -834.127
where: short stacking energy: -334.633
Base-Backbone interact. energy: 0.315
local terms energy: -355.254445
where:
bonds (distance) C4'-P energy: -63.319
bonds (distance) P-C4' energy: -70.076
flat angles C4'-P-C4' energy: -78.952
flat angles P-C4'-P energy: -47.957
tors. eta vs tors. theta energy: -94.950
Dist. restrs. and SS energy: 4.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -1148.477215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.477215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.743275 (E_RNA)
where:
Base-Base interactions energy: -828.986
where: short stacking energy: -334.675
Base-Backbone interact. energy: 0.176
local terms energy: -322.933824
where:
bonds (distance) C4'-P energy: -57.970
bonds (distance) P-C4' energy: -49.880
flat angles C4'-P-C4' energy: -75.097
flat angles P-C4'-P energy: -48.427
tors. eta vs tors. theta energy: -91.560
Dist. restrs. and SS energy: 3.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -1156.037972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.037972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.681938 (E_RNA)
where:
Base-Base interactions energy: -815.111
where: short stacking energy: -310.344
Base-Backbone interact. energy: 0.026
local terms energy: -342.596961
where:
bonds (distance) C4'-P energy: -57.155
bonds (distance) P-C4' energy: -74.865
flat angles C4'-P-C4' energy: -71.466
flat angles P-C4'-P energy: -52.979
tors. eta vs tors. theta energy: -86.133
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: 6, replica: 2
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -1093.575642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.575642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.706460 (E_RNA)
where:
Base-Base interactions energy: -774.341
where: short stacking energy: -321.294
Base-Backbone interact. energy: 3.358
local terms energy: -325.723082
where:
bonds (distance) C4'-P energy: -51.370
bonds (distance) P-C4' energy: -72.125
flat angles C4'-P-C4' energy: -65.638
flat angles P-C4'-P energy: -47.037
tors. eta vs tors. theta energy: -89.553
Dist. restrs. and SS energy: 3.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -1012.680967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.680967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.938956 (E_RNA)
where:
Base-Base interactions energy: -716.987
where: short stacking energy: -275.457
Base-Backbone interact. energy: -1.934
local terms energy: -297.017890
where:
bonds (distance) C4'-P energy: -47.032
bonds (distance) P-C4' energy: -72.232
flat angles C4'-P-C4' energy: -75.355
flat angles P-C4'-P energy: -29.382
tors. eta vs tors. theta energy: -73.017
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: 8, replica: 1
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -983.456739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.456739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.911006 (E_RNA)
where:
Base-Base interactions energy: -706.675
where: short stacking energy: -280.748
Base-Backbone interact. energy: -1.641
local terms energy: -282.594795
where:
bonds (distance) C4'-P energy: -59.324
bonds (distance) P-C4' energy: -60.041
flat angles C4'-P-C4' energy: -59.783
flat angles P-C4'-P energy: -37.252
tors. eta vs tors. theta energy: -66.195
Dist. restrs. and SS energy: 7.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -900.445416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.445416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.869649 (E_RNA)
where:
Base-Base interactions energy: -658.605
where: short stacking energy: -240.096
Base-Backbone interact. energy: 0.924
local terms energy: -263.188585
where:
bonds (distance) C4'-P energy: -54.196
bonds (distance) P-C4' energy: -69.938
flat angles C4'-P-C4' energy: -48.815
flat angles P-C4'-P energy: -26.386
tors. eta vs tors. theta energy: -63.853
Dist. restrs. and SS energy: 20.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -923.363331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.363331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.658001 (E_RNA)
where:
Base-Base interactions energy: -670.868
where: short stacking energy: -260.889
Base-Backbone interact. energy: -2.057
local terms energy: -261.732849
where:
bonds (distance) C4'-P energy: -39.459
bonds (distance) P-C4' energy: -58.000
flat angles C4'-P-C4' energy: -59.398
flat angles P-C4'-P energy: -28.718
tors. eta vs tors. theta energy: -76.158
Dist. restrs. and SS energy: 11.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -1305.877038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.877038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.539616 (E_RNA)
where:
Base-Base interactions energy: -918.347
where: short stacking energy: -390.999
Base-Backbone interact. energy: 1.020
local terms energy: -389.213225
where:
bonds (distance) C4'-P energy: -75.973
bonds (distance) P-C4' energy: -66.230
flat angles C4'-P-C4' energy: -75.372
flat angles P-C4'-P energy: -59.778
tors. eta vs tors. theta energy: -111.859
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: 2, replica: 5
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -1246.880738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.880738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.658317 (E_RNA)
where:
Base-Base interactions energy: -883.604
where: short stacking energy: -350.160
Base-Backbone interact. energy: -1.834
local terms energy: -362.220853
where:
bonds (distance) C4'-P energy: -65.131
bonds (distance) P-C4' energy: -77.647
flat angles C4'-P-C4' energy: -77.908
flat angles P-C4'-P energy: -43.435
tors. eta vs tors. theta energy: -98.101
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -1194.247498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.247498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.863076 (E_RNA)
where:
Base-Base interactions energy: -838.871
where: short stacking energy: -328.950
Base-Backbone interact. energy: 0.046
local terms energy: -358.037973
where:
bonds (distance) C4'-P energy: -70.090
bonds (distance) P-C4' energy: -69.432
flat angles C4'-P-C4' energy: -68.077
flat angles P-C4'-P energy: -51.821
tors. eta vs tors. theta energy: -98.618
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: 4, replica: 6
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -1170.463852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.463852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.713517 (E_RNA)
where:
Base-Base interactions energy: -829.597
where: short stacking energy: -329.539
Base-Backbone interact. energy: -1.192
local terms energy: -341.924438
where:
bonds (distance) C4'-P energy: -58.027
bonds (distance) P-C4' energy: -54.998
flat angles C4'-P-C4' energy: -68.810
flat angles P-C4'-P energy: -60.507
tors. eta vs tors. theta energy: -99.582
Dist. restrs. and SS energy: 2.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -1142.838449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.838449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.971222 (E_RNA)
where:
Base-Base interactions energy: -806.243
where: short stacking energy: -316.386
Base-Backbone interact. energy: -0.099
local terms energy: -337.629537
where:
bonds (distance) C4'-P energy: -57.585
bonds (distance) P-C4' energy: -58.889
flat angles C4'-P-C4' energy: -72.751
flat angles P-C4'-P energy: -55.430
tors. eta vs tors. theta energy: -92.975
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: 6, replica: 2
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -1093.058785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.058785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.291725 (E_RNA)
where:
Base-Base interactions energy: -774.536
where: short stacking energy: -302.032
Base-Backbone interact. energy: -2.186
local terms energy: -318.570003
where:
bonds (distance) C4'-P energy: -44.731
bonds (distance) P-C4' energy: -75.256
flat angles C4'-P-C4' energy: -69.299
flat angles P-C4'-P energy: -36.560
tors. eta vs tors. theta energy: -92.725
Dist. restrs. and SS energy: 2.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -1017.855942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.855942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.954674 (E_RNA)
where:
Base-Base interactions energy: -698.195
where: short stacking energy: -267.170
Base-Backbone interact. energy: -0.955
local terms energy: -322.804893
where:
bonds (distance) C4'-P energy: -66.405
bonds (distance) P-C4' energy: -67.928
flat angles C4'-P-C4' energy: -63.725
flat angles P-C4'-P energy: -46.310
tors. eta vs tors. theta energy: -78.436
Dist. restrs. and SS energy: 4.099 (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: 1
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -1011.590576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.590576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.189907 (E_RNA)
where:
Base-Base interactions energy: -713.393
where: short stacking energy: -276.930
Base-Backbone interact. energy: -0.986
local terms energy: -302.810545
where:
bonds (distance) C4'-P energy: -53.210
bonds (distance) P-C4' energy: -58.461
flat angles C4'-P-C4' energy: -58.483
flat angles P-C4'-P energy: -49.266
tors. eta vs tors. theta energy: -83.391
Dist. restrs. and SS energy: 5.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -923.209537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.209537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.847510 (E_RNA)
where:
Base-Base interactions energy: -641.914
where: short stacking energy: -238.912
Base-Backbone interact. energy: -2.509
local terms energy: -283.425059
where:
bonds (distance) C4'-P energy: -58.203
bonds (distance) P-C4' energy: -56.360
flat angles C4'-P-C4' energy: -58.350
flat angles P-C4'-P energy: -36.565
tors. eta vs tors. theta energy: -73.947
Dist. restrs. and SS energy: 4.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -893.068421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.068421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.713847 (E_RNA)
where:
Base-Base interactions energy: -640.230
where: short stacking energy: -233.743
Base-Backbone interact. energy: 0.821
local terms energy: -267.304363
where:
bonds (distance) C4'-P energy: -53.820
bonds (distance) P-C4' energy: -53.980
flat angles C4'-P-C4' energy: -56.065
flat angles P-C4'-P energy: -42.667
tors. eta vs tors. theta energy: -60.772
Dist. restrs. and SS energy: 13.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -1309.868250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.868250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.120074 (E_RNA)
where:
Base-Base interactions energy: -926.249
where: short stacking energy: -374.981
Base-Backbone interact. energy: -0.493
local terms energy: -383.377188
where:
bonds (distance) C4'-P energy: -70.413
bonds (distance) P-C4' energy: -69.449
flat angles C4'-P-C4' energy: -84.307
flat angles P-C4'-P energy: -50.300
tors. eta vs tors. theta energy: -108.909
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -1249.070562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.070562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.934175 (E_RNA)
where:
Base-Base interactions energy: -891.073
where: short stacking energy: -363.096
Base-Backbone interact. energy: -2.043
local terms energy: -356.818353
where:
bonds (distance) C4'-P energy: -60.361
bonds (distance) P-C4' energy: -68.486
flat angles C4'-P-C4' energy: -71.416
flat angles P-C4'-P energy: -55.847
tors. eta vs tors. theta energy: -100.708
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: 3, replica: 4
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -1185.674305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.674305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.786904 (E_RNA)
where:
Base-Base interactions energy: -829.149
where: short stacking energy: -344.418
Base-Backbone interact. energy: 0.940
local terms energy: -358.577584
where:
bonds (distance) C4'-P energy: -53.341
bonds (distance) P-C4' energy: -67.811
flat angles C4'-P-C4' energy: -81.061
flat angles P-C4'-P energy: -54.973
tors. eta vs tors. theta energy: -101.392
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: 4, replica: 6
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -1176.305962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.305962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.070890 (E_RNA)
where:
Base-Base interactions energy: -846.742
where: short stacking energy: -339.140
Base-Backbone interact. energy: -1.666
local terms energy: -329.662252
where:
bonds (distance) C4'-P energy: -50.337
bonds (distance) P-C4' energy: -55.535
flat angles C4'-P-C4' energy: -81.507
flat angles P-C4'-P energy: -41.345
tors. eta vs tors. theta energy: -100.938
Dist. restrs. and SS energy: 1.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -1140.051825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.051825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.608084 (E_RNA)
where:
Base-Base interactions energy: -813.525
where: short stacking energy: -316.268
Base-Backbone interact. energy: -2.968
local terms energy: -325.114993
where:
bonds (distance) C4'-P energy: -67.959
bonds (distance) P-C4' energy: -53.001
flat angles C4'-P-C4' energy: -61.408
flat angles P-C4'-P energy: -47.550
tors. eta vs tors. theta energy: -95.198
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: 6, replica: 2
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -1136.642956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.642956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.862842 (E_RNA)
where:
Base-Base interactions energy: -790.546
where: short stacking energy: -310.993
Base-Backbone interact. energy: 0.707
local terms energy: -349.023976
where:
bonds (distance) C4'-P energy: -59.999
bonds (distance) P-C4' energy: -66.899
flat angles C4'-P-C4' energy: -74.530
flat angles P-C4'-P energy: -50.286
tors. eta vs tors. theta energy: -97.310
Dist. restrs. and SS energy: 2.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -1044.839238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.839238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.898762 (E_RNA)
where:
Base-Base interactions energy: -745.697
where: short stacking energy: -297.010
Base-Backbone interact. energy: -1.379
local terms energy: -300.822916
where:
bonds (distance) C4'-P energy: -60.995
bonds (distance) P-C4' energy: -50.588
flat angles C4'-P-C4' energy: -69.846
flat angles P-C4'-P energy: -44.266
tors. eta vs tors. theta energy: -75.127
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: 8, replica: 1
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -1019.490961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.490961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.905667 (E_RNA)
where:
Base-Base interactions energy: -732.842
where: short stacking energy: -284.006
Base-Backbone interact. energy: -0.183
local terms energy: -290.880016
where:
bonds (distance) C4'-P energy: -56.014
bonds (distance) P-C4' energy: -50.044
flat angles C4'-P-C4' energy: -63.796
flat angles P-C4'-P energy: -41.966
tors. eta vs tors. theta energy: -79.060
Dist. restrs. and SS energy: 4.415 (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: 99
Temperature: 1.300000
Total energy: -900.214792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.214792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.975056 (E_RNA)
where:
Base-Base interactions energy: -654.236
where: short stacking energy: -259.572
Base-Backbone interact. energy: -0.868
local terms energy: -253.871780
where:
bonds (distance) C4'-P energy: -42.523
bonds (distance) P-C4' energy: -48.765
flat angles C4'-P-C4' energy: -63.992
flat angles P-C4'-P energy: -36.700
tors. eta vs tors. theta energy: -61.892
Dist. restrs. and SS energy: 8.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -893.119701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.119701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.916660 (E_RNA)
where:
Base-Base interactions energy: -652.000
where: short stacking energy: -245.454
Base-Backbone interact. energy: -0.602
local terms energy: -249.315151
where:
bonds (distance) C4'-P energy: -49.267
bonds (distance) P-C4' energy: -43.160
flat angles C4'-P-C4' energy: -65.782
flat angles P-C4'-P energy: -22.264
tors. eta vs tors. theta energy: -68.842
Dist. restrs. and SS energy: 8.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -1303.752045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.752045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.357901 (E_RNA)
where:
Base-Base interactions energy: -928.536
where: short stacking energy: -391.770
Base-Backbone interact. energy: -1.212
local terms energy: -374.609705
where:
bonds (distance) C4'-P energy: -59.979
bonds (distance) P-C4' energy: -73.454
flat angles C4'-P-C4' energy: -76.905
flat angles P-C4'-P energy: -49.722
tors. eta vs tors. theta energy: -114.550
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: 2, replica: 5
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -1263.498898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.498898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.092358 (E_RNA)
where:
Base-Base interactions energy: -895.004
where: short stacking energy: -367.769
Base-Backbone interact. energy: -2.299
local terms energy: -366.788802
where:
bonds (distance) C4'-P energy: -63.365
bonds (distance) P-C4' energy: -64.061
flat angles C4'-P-C4' energy: -75.506
flat angles P-C4'-P energy: -60.778
tors. eta vs tors. theta energy: -103.078
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: 3, replica: 4
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -1180.018246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.018246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.688810 (E_RNA)
where:
Base-Base interactions energy: -835.846
where: short stacking energy: -323.521
Base-Backbone interact. energy: -1.063
local terms energy: -345.779915
where:
bonds (distance) C4'-P energy: -53.432
bonds (distance) P-C4' energy: -59.772
flat angles C4'-P-C4' energy: -76.848
flat angles P-C4'-P energy: -55.671
tors. eta vs tors. theta energy: -100.057
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: 4, replica: 6
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -1175.934794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.934794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.612600 (E_RNA)
where:
Base-Base interactions energy: -835.480
where: short stacking energy: -334.409
Base-Backbone interact. energy: -2.011
local terms energy: -340.121414
where:
bonds (distance) C4'-P energy: -56.583
bonds (distance) P-C4' energy: -58.129
flat angles C4'-P-C4' energy: -75.386
flat angles P-C4'-P energy: -50.557
tors. eta vs tors. theta energy: -99.467
Dist. restrs. and SS energy: 1.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -1153.479244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.479244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.813919 (E_RNA)
where:
Base-Base interactions energy: -808.708
where: short stacking energy: -313.875
Base-Backbone interact. energy: -4.823
local terms energy: -342.282832
where:
bonds (distance) C4'-P energy: -70.336
bonds (distance) P-C4' energy: -64.625
flat angles C4'-P-C4' energy: -69.042
flat angles P-C4'-P energy: -47.152
tors. eta vs tors. theta energy: -91.128
Dist. restrs. and SS energy: 2.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -1100.559378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.559378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.305881 (E_RNA)
where:
Base-Base interactions energy: -788.802
where: short stacking energy: -307.266
Base-Backbone interact. energy: -0.518
local terms energy: -312.985801
where:
bonds (distance) C4'-P energy: -54.443
bonds (distance) P-C4' energy: -56.848
flat angles C4'-P-C4' energy: -69.438
flat angles P-C4'-P energy: -49.825
tors. eta vs tors. theta energy: -82.431
Dist. restrs. and SS energy: 1.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -1007.130274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.130274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.310477 (E_RNA)
where:
Base-Base interactions energy: -724.609
where: short stacking energy: -293.585
Base-Backbone interact. energy: -1.563
local terms energy: -288.138797
where:
bonds (distance) C4'-P energy: -42.135
bonds (distance) P-C4' energy: -63.123
flat angles C4'-P-C4' energy: -64.231
flat angles P-C4'-P energy: -45.196
tors. eta vs tors. theta energy: -73.454
Dist. restrs. and SS energy: 7.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -1024.317058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.317058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.957867 (E_RNA)
where:
Base-Base interactions energy: -738.454
where: short stacking energy: -281.159
Base-Backbone interact. energy: 0.663
local terms energy: -288.167478
where:
bonds (distance) C4'-P energy: -54.203
bonds (distance) P-C4' energy: -52.155
flat angles C4'-P-C4' energy: -58.107
flat angles P-C4'-P energy: -39.248
tors. eta vs tors. theta energy: -84.455
Dist. restrs. and SS energy: 1.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -972.770439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.770439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.203143 (E_RNA)
where:
Base-Base interactions energy: -699.429
where: short stacking energy: -279.172
Base-Backbone interact. energy: -1.846
local terms energy: -282.928196
where:
bonds (distance) C4'-P energy: -59.131
bonds (distance) P-C4' energy: -48.192
flat angles C4'-P-C4' energy: -64.483
flat angles P-C4'-P energy: -33.001
tors. eta vs tors. theta energy: -78.121
Dist. restrs. and SS energy: 11.433 (S_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: -915.796163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.796163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.371380 (E_RNA)
where:
Base-Base interactions energy: -649.919
where: short stacking energy: -264.503
Base-Backbone interact. energy: -0.014
local terms energy: -284.438787
where:
bonds (distance) C4'-P energy: -47.802
bonds (distance) P-C4' energy: -56.443
flat angles C4'-P-C4' energy: -63.073
flat angles P-C4'-P energy: -44.613
tors. eta vs tors. theta energy: -72.508
Dist. restrs. and SS energy: 18.575 (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: 8
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -1290.565052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.565052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.962402 (E_RNA)
where:
Base-Base interactions energy: -910.416
where: short stacking energy: -380.087
Base-Backbone interact. energy: -1.721
local terms energy: -379.825132
where:
bonds (distance) C4'-P energy: -63.734
bonds (distance) P-C4' energy: -76.208
flat angles C4'-P-C4' energy: -68.751
flat angles P-C4'-P energy: -50.356
tors. eta vs tors. theta energy: -120.776
Dist. restrs. and SS energy: 1.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -1267.518347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.518347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.624077 (E_RNA)
where:
Base-Base interactions energy: -893.458
where: short stacking energy: -368.403
Base-Backbone interact. energy: 3.145
local terms energy: -378.310948
where:
bonds (distance) C4'-P energy: -74.298
bonds (distance) P-C4' energy: -67.603
flat angles C4'-P-C4' energy: -80.010
flat angles P-C4'-P energy: -51.072
tors. eta vs tors. theta energy: -105.327
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: 3, replica: 4
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -1199.754184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.754184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.717227 (E_RNA)
where:
Base-Base interactions energy: -831.433
where: short stacking energy: -340.565
Base-Backbone interact. energy: 1.155
local terms energy: -372.438687
where:
bonds (distance) C4'-P energy: -64.927
bonds (distance) P-C4' energy: -74.262
flat angles C4'-P-C4' energy: -76.739
flat angles P-C4'-P energy: -51.891
tors. eta vs tors. theta energy: -104.619
Dist. restrs. and SS energy: 2.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -1187.552775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.552775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.586832 (E_RNA)
where:
Base-Base interactions energy: -846.977
where: short stacking energy: -348.314
Base-Backbone interact. energy: 0.590
local terms energy: -343.199474
where:
bonds (distance) C4'-P energy: -56.287
bonds (distance) P-C4' energy: -63.337
flat angles C4'-P-C4' energy: -72.746
flat angles P-C4'-P energy: -50.320
tors. eta vs tors. theta energy: -100.509
Dist. restrs. and SS energy: 2.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -1134.903492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.903492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.975080 (E_RNA)
where:
Base-Base interactions energy: -821.100
where: short stacking energy: -318.960
Base-Backbone interact. energy: 2.283
local terms energy: -318.158391
where:
bonds (distance) C4'-P energy: -57.728
bonds (distance) P-C4' energy: -57.281
flat angles C4'-P-C4' energy: -69.709
flat angles P-C4'-P energy: -43.381
tors. eta vs tors. theta energy: -90.059
Dist. restrs. and SS energy: 2.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -1086.130300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.130300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.453505 (E_RNA)
where:
Base-Base interactions energy: -798.059
where: short stacking energy: -308.985
Base-Backbone interact. energy: 0.617
local terms energy: -290.011449
where:
bonds (distance) C4'-P energy: -41.086
bonds (distance) P-C4' energy: -64.444
flat angles C4'-P-C4' energy: -64.222
flat angles P-C4'-P energy: -39.829
tors. eta vs tors. theta energy: -80.430
Dist. restrs. and SS energy: 1.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -1003.234034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.234034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.865856 (E_RNA)
where:
Base-Base interactions energy: -737.279
where: short stacking energy: -290.929
Base-Backbone interact. energy: -0.191
local terms energy: -273.395694
where:
bonds (distance) C4'-P energy: -46.288
bonds (distance) P-C4' energy: -57.602
flat angles C4'-P-C4' energy: -61.438
flat angles P-C4'-P energy: -35.742
tors. eta vs tors. theta energy: -72.325
Dist. restrs. and SS energy: 7.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -1018.949536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.949536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.514108 (E_RNA)
where:
Base-Base interactions energy: -736.453
where: short stacking energy: -283.413
Base-Backbone interact. energy: 2.264
local terms energy: -286.325088
where:
bonds (distance) C4'-P energy: -55.333
bonds (distance) P-C4' energy: -36.680
flat angles C4'-P-C4' energy: -66.065
flat angles P-C4'-P energy: -48.238
tors. eta vs tors. theta energy: -80.009
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: 9, replica: 3
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -963.570668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.570668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.429095 (E_RNA)
where:
Base-Base interactions energy: -682.581
where: short stacking energy: -257.605
Base-Backbone interact. energy: -0.947
local terms energy: -290.901183
where:
bonds (distance) C4'-P energy: -51.644
bonds (distance) P-C4' energy: -55.902
flat angles C4'-P-C4' energy: -64.054
flat angles P-C4'-P energy: -42.640
tors. eta vs tors. theta energy: -76.662
Dist. restrs. and SS energy: 10.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -903.296201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.296201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.217839 (E_RNA)
where:
Base-Base interactions energy: -654.835
where: short stacking energy: -244.850
Base-Backbone interact. energy: 0.927
local terms energy: -266.310042
where:
bonds (distance) C4'-P energy: -48.092
bonds (distance) P-C4' energy: -45.895
flat angles C4'-P-C4' energy: -57.012
flat angles P-C4'-P energy: -44.883
tors. eta vs tors. theta energy: -70.429
Dist. restrs. and SS energy: 16.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -1269.026812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.026812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.862769 (E_RNA)
where:
Base-Base interactions energy: -896.140
where: short stacking energy: -376.119
Base-Backbone interact. energy: -0.121
local terms energy: -373.858336
where:
bonds (distance) C4'-P energy: -73.999
bonds (distance) P-C4' energy: -67.413
flat angles C4'-P-C4' energy: -75.218
flat angles P-C4'-P energy: -53.208
tors. eta vs tors. theta energy: -104.021
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -1267.513918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.513918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.645132 (E_RNA)
where:
Base-Base interactions energy: -891.016
where: short stacking energy: -362.894
Base-Backbone interact. energy: -1.180
local terms energy: -376.448928
where:
bonds (distance) C4'-P energy: -67.070
bonds (distance) P-C4' energy: -66.118
flat angles C4'-P-C4' energy: -74.099
flat angles P-C4'-P energy: -53.731
tors. eta vs tors. theta energy: -115.431
Dist. restrs. and SS energy: 1.131 (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: 4
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -1224.494117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.494117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.630133 (E_RNA)
where:
Base-Base interactions energy: -870.092
where: short stacking energy: -353.379
Base-Backbone interact. energy: 0.082
local terms energy: -355.619963
where:
bonds (distance) C4'-P energy: -49.540
bonds (distance) P-C4' energy: -67.746
flat angles C4'-P-C4' energy: -77.448
flat angles P-C4'-P energy: -56.805
tors. eta vs tors. theta energy: -104.081
Dist. restrs. and SS energy: 1.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -1190.939243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.939243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.849381 (E_RNA)
where:
Base-Base interactions energy: -846.428
where: short stacking energy: -346.858
Base-Backbone interact. energy: 6.940
local terms energy: -353.360712
where:
bonds (distance) C4'-P energy: -56.672
bonds (distance) P-C4' energy: -67.809
flat angles C4'-P-C4' energy: -72.147
flat angles P-C4'-P energy: -52.299
tors. eta vs tors. theta energy: -104.433
Dist. restrs. and SS energy: 1.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -1099.839726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.839726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.464806 (E_RNA)
where:
Base-Base interactions energy: -788.902
where: short stacking energy: -305.436
Base-Backbone interact. energy: -0.328
local terms energy: -313.234707
where:
bonds (distance) C4'-P energy: -53.249
bonds (distance) P-C4' energy: -68.779
flat angles C4'-P-C4' energy: -66.006
flat angles P-C4'-P energy: -42.923
tors. eta vs tors. theta energy: -82.278
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: 6, replica: 10
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -1108.853783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.853783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.271359 (E_RNA)
where:
Base-Base interactions energy: -806.184
where: short stacking energy: -300.235
Base-Backbone interact. energy: -1.937
local terms energy: -304.150683
where:
bonds (distance) C4'-P energy: -61.031
bonds (distance) P-C4' energy: -53.565
flat angles C4'-P-C4' energy: -63.828
flat angles P-C4'-P energy: -40.270
tors. eta vs tors. theta energy: -85.457
Dist. restrs. and SS energy: 3.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -997.221424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.221424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.237103 (E_RNA)
where:
Base-Base interactions energy: -719.012
where: short stacking energy: -276.810
Base-Backbone interact. energy: -0.070
local terms energy: -293.154977
where:
bonds (distance) C4'-P energy: -48.056
bonds (distance) P-C4' energy: -58.087
flat angles C4'-P-C4' energy: -61.468
flat angles P-C4'-P energy: -46.503
tors. eta vs tors. theta energy: -79.041
Dist. restrs. and SS energy: 15.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -1005.005504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.005504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.030658 (E_RNA)
where:
Base-Base interactions energy: -719.900
where: short stacking energy: -279.815
Base-Backbone interact. energy: 2.214
local terms energy: -289.345393
where:
bonds (distance) C4'-P energy: -57.218
bonds (distance) P-C4' energy: -54.568
flat angles C4'-P-C4' energy: -64.711
flat angles P-C4'-P energy: -33.488
tors. eta vs tors. theta energy: -79.360
Dist. restrs. and SS energy: 2.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -922.504010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.504010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.874534 (E_RNA)
where:
Base-Base interactions energy: -651.658
where: short stacking energy: -243.002
Base-Backbone interact. energy: -0.764
local terms energy: -282.452376
where:
bonds (distance) C4'-P energy: -50.915
bonds (distance) P-C4' energy: -55.003
flat angles C4'-P-C4' energy: -64.774
flat angles P-C4'-P energy: -36.914
tors. eta vs tors. theta energy: -74.847
Dist. restrs. and SS energy: 12.371 (S_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: 102
Temperature: 1.350000
Total energy: -922.902246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.902246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.110283 (E_RNA)
where:
Base-Base interactions energy: -683.505
where: short stacking energy: -248.582
Base-Backbone interact. energy: 0.505
local terms energy: -248.110315
where:
bonds (distance) C4'-P energy: -52.191
bonds (distance) P-C4' energy: -48.447
flat angles C4'-P-C4' energy: -50.239
flat angles P-C4'-P energy: -39.827
tors. eta vs tors. theta energy: -57.407
Dist. restrs. and SS energy: 8.208 (S_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: 103
Temperature: 0.900000
Total energy: -1281.164405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.164405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.831430 (E_RNA)
where:
Base-Base interactions energy: -912.313
where: short stacking energy: -377.195
Base-Backbone interact. energy: -0.451
local terms energy: -370.067433
where:
bonds (distance) C4'-P energy: -61.148
bonds (distance) P-C4' energy: -67.478
flat angles C4'-P-C4' energy: -77.541
flat angles P-C4'-P energy: -55.103
tors. eta vs tors. theta energy: -108.797
Dist. restrs. and SS energy: 1.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -1251.233427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.233427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.453579 (E_RNA)
where:
Base-Base interactions energy: -884.369
where: short stacking energy: -354.768
Base-Backbone interact. energy: -0.318
local terms energy: -367.765773
where:
bonds (distance) C4'-P energy: -62.536
bonds (distance) P-C4' energy: -60.013
flat angles C4'-P-C4' energy: -75.267
flat angles P-C4'-P energy: -59.767
tors. eta vs tors. theta energy: -110.182
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: 3, replica: 4
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -1215.335147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.335147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.310984 (E_RNA)
where:
Base-Base interactions energy: -858.164
where: short stacking energy: -347.749
Base-Backbone interact. energy: -4.092
local terms energy: -356.055085
where:
bonds (distance) C4'-P energy: -62.952
bonds (distance) P-C4' energy: -65.873
flat angles C4'-P-C4' energy: -68.349
flat angles P-C4'-P energy: -54.060
tors. eta vs tors. theta energy: -104.820
Dist. restrs. and SS energy: 2.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -1185.067848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.067848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.879954 (E_RNA)
where:
Base-Base interactions energy: -837.083
where: short stacking energy: -342.907
Base-Backbone interact. energy: 0.841
local terms energy: -350.638207
where:
bonds (distance) C4'-P energy: -66.183
bonds (distance) P-C4' energy: -59.362
flat angles C4'-P-C4' energy: -67.230
flat angles P-C4'-P energy: -53.958
tors. eta vs tors. theta energy: -103.906
Dist. restrs. and SS energy: 1.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -1117.044319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.044319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.666874 (E_RNA)
where:
Base-Base interactions energy: -800.688
where: short stacking energy: -323.507
Base-Backbone interact. energy: 0.990
local terms energy: -318.968448
where:
bonds (distance) C4'-P energy: -70.614
bonds (distance) P-C4' energy: -50.608
flat angles C4'-P-C4' energy: -75.850
flat angles P-C4'-P energy: -37.671
tors. eta vs tors. theta energy: -84.225
Dist. restrs. and SS energy: 1.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -1113.523655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.523655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.995513 (E_RNA)
where:
Base-Base interactions energy: -808.394
where: short stacking energy: -332.394
Base-Backbone interact. energy: -0.884
local terms energy: -306.717403
where:
bonds (distance) C4'-P energy: -51.135
bonds (distance) P-C4' energy: -56.401
flat angles C4'-P-C4' energy: -66.935
flat angles P-C4'-P energy: -38.515
tors. eta vs tors. theta energy: -93.731
Dist. restrs. and SS energy: 2.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -1006.563026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.563026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.972991 (E_RNA)
where:
Base-Base interactions energy: -730.530
where: short stacking energy: -266.890
Base-Backbone interact. energy: 1.819
local terms energy: -287.261653
where:
bonds (distance) C4'-P energy: -65.466
bonds (distance) P-C4' energy: -55.999
flat angles C4'-P-C4' energy: -55.084
flat angles P-C4'-P energy: -37.000
tors. eta vs tors. theta energy: -73.713
Dist. restrs. and SS energy: 9.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -995.513482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.513482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.407093 (E_RNA)
where:
Base-Base interactions energy: -722.446
where: short stacking energy: -288.757
Base-Backbone interact. energy: -1.649
local terms energy: -276.312046
where:
bonds (distance) C4'-P energy: -46.917
bonds (distance) P-C4' energy: -44.907
flat angles C4'-P-C4' energy: -56.795
flat angles P-C4'-P energy: -40.664
tors. eta vs tors. theta energy: -87.030
Dist. restrs. and SS energy: 4.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -924.603735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.603735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.251560 (E_RNA)
where:
Base-Base interactions energy: -665.124
where: short stacking energy: -256.181
Base-Backbone interact. energy: -1.122
local terms energy: -274.005275
where:
bonds (distance) C4'-P energy: -54.754
bonds (distance) P-C4' energy: -57.142
flat angles C4'-P-C4' energy: -55.116
flat angles P-C4'-P energy: -33.290
tors. eta vs tors. theta energy: -73.702
Dist. restrs. and SS energy: 15.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -904.184313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.184313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.037935 (E_RNA)
where:
Base-Base interactions energy: -646.103
where: short stacking energy: -237.266
Base-Backbone interact. energy: -1.133
local terms energy: -271.801675
where:
bonds (distance) C4'-P energy: -44.937
bonds (distance) P-C4' energy: -54.209
flat angles C4'-P-C4' energy: -62.033
flat angles P-C4'-P energy: -42.269
tors. eta vs tors. theta energy: -68.354
Dist. restrs. and SS energy: 14.854 (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: 5
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -1280.484072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.484072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.248358 (E_RNA)
where:
Base-Base interactions energy: -893.150
where: short stacking energy: -368.376
Base-Backbone interact. energy: -0.747
local terms energy: -387.351562
where:
bonds (distance) C4'-P energy: -71.320
bonds (distance) P-C4' energy: -75.549
flat angles C4'-P-C4' energy: -78.090
flat angles P-C4'-P energy: -60.854
tors. eta vs tors. theta energy: -101.538
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -1257.783715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.783715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.770453 (E_RNA)
where:
Base-Base interactions energy: -874.818
where: short stacking energy: -363.813
Base-Backbone interact. energy: -0.650
local terms energy: -383.302137
where:
bonds (distance) C4'-P energy: -65.613
bonds (distance) P-C4' energy: -67.586
flat angles C4'-P-C4' energy: -78.220
flat angles P-C4'-P energy: -58.864
tors. eta vs tors. theta energy: -113.020
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: 3, replica: 6
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -1206.339928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.339928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.686808 (E_RNA)
where:
Base-Base interactions energy: -860.646
where: short stacking energy: -349.455
Base-Backbone interact. energy: -2.627
local terms energy: -344.413946
where:
bonds (distance) C4'-P energy: -53.983
bonds (distance) P-C4' energy: -63.704
flat angles C4'-P-C4' energy: -69.542
flat angles P-C4'-P energy: -55.005
tors. eta vs tors. theta energy: -102.180
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: 4, replica: 4
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -1188.291035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.291035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.335825 (E_RNA)
where:
Base-Base interactions energy: -856.426
where: short stacking energy: -342.187
Base-Backbone interact. energy: -0.085
local terms energy: -333.824472
where:
bonds (distance) C4'-P energy: -46.615
bonds (distance) P-C4' energy: -64.385
flat angles C4'-P-C4' energy: -70.702
flat angles P-C4'-P energy: -51.848
tors. eta vs tors. theta energy: -100.274
Dist. restrs. and SS energy: 2.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -1156.267141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.267141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.903338 (E_RNA)
where:
Base-Base interactions energy: -813.341
where: short stacking energy: -337.928
Base-Backbone interact. energy: -1.385
local terms energy: -343.177449
where:
bonds (distance) C4'-P energy: -58.346
bonds (distance) P-C4' energy: -65.210
flat angles C4'-P-C4' energy: -77.591
flat angles P-C4'-P energy: -46.074
tors. eta vs tors. theta energy: -95.956
Dist. restrs. and SS energy: 1.636 (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: 2
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -1099.145876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.145876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.419465 (E_RNA)
where:
Base-Base interactions energy: -790.907
where: short stacking energy: -314.402
Base-Backbone interact. energy: 1.992
local terms energy: -312.504720
where:
bonds (distance) C4'-P energy: -56.336
bonds (distance) P-C4' energy: -61.856
flat angles C4'-P-C4' energy: -62.023
flat angles P-C4'-P energy: -44.932
tors. eta vs tors. theta energy: -87.358
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: 7, replica: 1
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -1036.651736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.651736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.422943 (E_RNA)
where:
Base-Base interactions energy: -751.798
where: short stacking energy: -296.756
Base-Backbone interact. energy: -0.790
local terms energy: -288.834779
where:
bonds (distance) C4'-P energy: -49.145
bonds (distance) P-C4' energy: -49.486
flat angles C4'-P-C4' energy: -62.417
flat angles P-C4'-P energy: -40.682
tors. eta vs tors. theta energy: -87.104
Dist. restrs. and SS energy: 4.771 (S_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: 104
Temperature: 1.250000
Total energy: -978.540629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.540629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.548743 (E_RNA)
where:
Base-Base interactions energy: -701.845
where: short stacking energy: -289.172
Base-Backbone interact. energy: -0.153
local terms energy: -282.550888
where:
bonds (distance) C4'-P energy: -54.523
bonds (distance) P-C4' energy: -47.589
flat angles C4'-P-C4' energy: -59.911
flat angles P-C4'-P energy: -42.971
tors. eta vs tors. theta energy: -77.556
Dist. restrs. and SS energy: 6.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -955.679433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.679433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.566956 (E_RNA)
where:
Base-Base interactions energy: -690.921
where: short stacking energy: -253.817
Base-Backbone interact. energy: -1.935
local terms energy: -273.710667
where:
bonds (distance) C4'-P energy: -61.631
bonds (distance) P-C4' energy: -49.874
flat angles C4'-P-C4' energy: -62.135
flat angles P-C4'-P energy: -33.127
tors. eta vs tors. theta energy: -66.943
Dist. restrs. and SS energy: 10.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -942.981705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.981705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.875072 (E_RNA)
where:
Base-Base interactions energy: -670.994
where: short stacking energy: -263.277
Base-Backbone interact. energy: -1.024
local terms energy: -277.857688
where:
bonds (distance) C4'-P energy: -61.991
bonds (distance) P-C4' energy: -59.163
flat angles C4'-P-C4' energy: -52.639
flat angles P-C4'-P energy: -38.863
tors. eta vs tors. theta energy: -65.202
Dist. restrs. and SS energy: 6.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -1306.748007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.748007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.025784 (E_RNA)
where:
Base-Base interactions energy: -916.191
where: short stacking energy: -367.098
Base-Backbone interact. energy: -0.815
local terms energy: -392.118742
where:
bonds (distance) C4'-P energy: -69.854
bonds (distance) P-C4' energy: -65.212
flat angles C4'-P-C4' energy: -79.818
flat angles P-C4'-P energy: -66.369
tors. eta vs tors. theta energy: -110.866
Dist. restrs. and SS energy: 1.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -1241.151485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.151485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.130731 (E_RNA)
where:
Base-Base interactions energy: -882.772
where: short stacking energy: -358.805
Base-Backbone interact. energy: -0.055
local terms energy: -359.303747
where:
bonds (distance) C4'-P energy: -60.427
bonds (distance) P-C4' energy: -68.771
flat angles C4'-P-C4' energy: -69.499
flat angles P-C4'-P energy: -57.772
tors. eta vs tors. theta energy: -102.834
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: 3, replica: 8
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -1238.696433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.696433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.307715 (E_RNA)
where:
Base-Base interactions energy: -875.392
where: short stacking energy: -373.551
Base-Backbone interact. energy: 0.109
local terms energy: -365.024617
where:
bonds (distance) C4'-P energy: -62.098
bonds (distance) P-C4' energy: -70.221
flat angles C4'-P-C4' energy: -66.536
flat angles P-C4'-P energy: -49.286
tors. eta vs tors. theta energy: -116.883
Dist. restrs. and SS energy: 1.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -1169.780323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.780323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.721311 (E_RNA)
where:
Base-Base interactions energy: -826.906
where: short stacking energy: -334.454
Base-Backbone interact. energy: -1.652
local terms energy: -343.163199
where:
bonds (distance) C4'-P energy: -62.600
bonds (distance) P-C4' energy: -71.568
flat angles C4'-P-C4' energy: -66.764
flat angles P-C4'-P energy: -45.616
tors. eta vs tors. theta energy: -96.616
Dist. restrs. and SS energy: 1.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 105
Temperature: 1.100000
Total energy: -1140.659043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.659043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.363394 (E_RNA)
where:
Base-Base interactions energy: -810.606
where: short stacking energy: -314.439
Base-Backbone interact. energy: -0.816
local terms energy: -330.941110
where:
bonds (distance) C4'-P energy: -56.986
bonds (distance) P-C4' energy: -59.529
flat angles C4'-P-C4' energy: -70.253
flat angles P-C4'-P energy: -55.593
tors. eta vs tors. theta energy: -88.580
Dist. restrs. and SS energy: 1.704 (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: 2
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -1135.542396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.542396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.735429 (E_RNA)
where:
Base-Base interactions energy: -816.674
where: short stacking energy: -334.040
Base-Backbone interact. energy: 0.296
local terms energy: -322.356816
where:
bonds (distance) C4'-P energy: -56.651
bonds (distance) P-C4' energy: -58.483
flat angles C4'-P-C4' energy: -71.158
flat angles P-C4'-P energy: -45.365
tors. eta vs tors. theta energy: -90.700
Dist. restrs. and SS energy: 3.193 (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: 1
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -1037.109900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.109900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.388508 (E_RNA)
where:
Base-Base interactions energy: -742.393
where: short stacking energy: -302.791
Base-Backbone interact. energy: -0.841
local terms energy: -297.155296
where:
bonds (distance) C4'-P energy: -55.268
bonds (distance) P-C4' energy: -48.304
flat angles C4'-P-C4' energy: -63.023
flat angles P-C4'-P energy: -44.426
tors. eta vs tors. theta energy: -86.134
Dist. restrs. and SS energy: 3.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -961.224104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.224104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.305983 (E_RNA)
where:
Base-Base interactions energy: -680.918
where: short stacking energy: -265.345
Base-Backbone interact. energy: 5.166
local terms energy: -296.554215
where:
bonds (distance) C4'-P energy: -52.396
bonds (distance) P-C4' energy: -64.795
flat angles C4'-P-C4' energy: -71.729
flat angles P-C4'-P energy: -36.546
tors. eta vs tors. theta energy: -71.089
Dist. restrs. and SS energy: 11.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -919.558743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.558743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.317380 (E_RNA)
where:
Base-Base interactions energy: -646.949
where: short stacking energy: -251.383
Base-Backbone interact. energy: -1.523
local terms energy: -279.845520
where:
bonds (distance) C4'-P energy: -56.933
bonds (distance) P-C4' energy: -56.208
flat angles C4'-P-C4' energy: -67.559
flat angles P-C4'-P energy: -37.878
tors. eta vs tors. theta energy: -61.268
Dist. restrs. and SS energy: 8.759 (S_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: 105
Temperature: 1.350000
Total energy: -900.169037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.169037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.096875 (E_RNA)
where:
Base-Base interactions energy: -656.109
where: short stacking energy: -248.298
Base-Backbone interact. energy: -1.775
local terms energy: -255.212125
where:
bonds (distance) C4'-P energy: -59.598
bonds (distance) P-C4' energy: -50.467
flat angles C4'-P-C4' energy: -47.803
flat angles P-C4'-P energy: -36.876
tors. eta vs tors. theta energy: -60.468
Dist. restrs. and SS energy: 12.928 (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: 5
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -1282.946100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.946100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.053341 (E_RNA)
where:
Base-Base interactions energy: -899.103
where: short stacking energy: -369.813
Base-Backbone interact. energy: -0.672
local terms energy: -384.278313
where:
bonds (distance) C4'-P energy: -64.117
bonds (distance) P-C4' energy: -66.827
flat angles C4'-P-C4' energy: -84.334
flat angles P-C4'-P energy: -59.115
tors. eta vs tors. theta energy: -109.885
Dist. restrs. and SS energy: 1.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -1249.079625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.079625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.641693 (E_RNA)
where:
Base-Base interactions energy: -889.731
where: short stacking energy: -354.081
Base-Backbone interact. energy: -0.396
local terms energy: -359.514462
where:
bonds (distance) C4'-P energy: -62.194
bonds (distance) P-C4' energy: -53.335
flat angles C4'-P-C4' energy: -81.056
flat angles P-C4'-P energy: -58.704
tors. eta vs tors. theta energy: -104.225
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: 3, replica: 10
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -1230.251039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.251039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.680325 (E_RNA)
where:
Base-Base interactions energy: -892.277
where: short stacking energy: -367.894
Base-Backbone interact. energy: -2.589
local terms energy: -336.814627
where:
bonds (distance) C4'-P energy: -52.424
bonds (distance) P-C4' energy: -54.927
flat angles C4'-P-C4' energy: -74.983
flat angles P-C4'-P energy: -51.805
tors. eta vs tors. theta energy: -102.676
Dist. restrs. and SS energy: 1.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -1209.750132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.750132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.343219 (E_RNA)
where:
Base-Base interactions energy: -849.733
where: short stacking energy: -358.326
Base-Backbone interact. energy: -1.551
local terms energy: -360.059719
where:
bonds (distance) C4'-P energy: -65.949
bonds (distance) P-C4' energy: -55.082
flat angles C4'-P-C4' energy: -75.212
flat angles P-C4'-P energy: -50.016
tors. eta vs tors. theta energy: -113.800
Dist. restrs. and SS energy: 1.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -1126.274836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.274836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.319937 (E_RNA)
where:
Base-Base interactions energy: -797.212
where: short stacking energy: -324.964
Base-Backbone interact. energy: -0.027
local terms energy: -330.081387
where:
bonds (distance) C4'-P energy: -55.621
bonds (distance) P-C4' energy: -56.040
flat angles C4'-P-C4' energy: -77.274
flat angles P-C4'-P energy: -48.042
tors. eta vs tors. theta energy: -93.105
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: 6, replica: 4
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -1119.431058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.431058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.571998 (E_RNA)
where:
Base-Base interactions energy: -809.474
where: short stacking energy: -327.177
Base-Backbone interact. energy: 0.620
local terms energy: -314.718146
where:
bonds (distance) C4'-P energy: -65.870
bonds (distance) P-C4' energy: -61.769
flat angles C4'-P-C4' energy: -49.032
flat angles P-C4'-P energy: -42.941
tors. eta vs tors. theta energy: -95.106
Dist. restrs. and SS energy: 4.141 (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: 106
Temperature: 1.200000
Total energy: -1037.770270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.770270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.564414 (E_RNA)
where:
Base-Base interactions energy: -734.919
where: short stacking energy: -284.178
Base-Backbone interact. energy: -0.966
local terms energy: -303.679402
where:
bonds (distance) C4'-P energy: -57.411
bonds (distance) P-C4' energy: -55.705
flat angles C4'-P-C4' energy: -70.108
flat angles P-C4'-P energy: -39.005
tors. eta vs tors. theta energy: -81.451
Dist. restrs. and SS energy: 1.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -977.230512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.230512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.602603 (E_RNA)
where:
Base-Base interactions energy: -694.937
where: short stacking energy: -268.411
Base-Backbone interact. energy: -2.080
local terms energy: -287.253241
where:
bonds (distance) C4'-P energy: -45.621
bonds (distance) P-C4' energy: -57.758
flat angles C4'-P-C4' energy: -72.493
flat angles P-C4'-P energy: -33.067
tors. eta vs tors. theta energy: -78.314
Dist. restrs. and SS energy: 6.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -936.778834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.778834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.015674 (E_RNA)
where:
Base-Base interactions energy: -669.110
where: short stacking energy: -265.716
Base-Backbone interact. energy: -1.200
local terms energy: -281.705428
where:
bonds (distance) C4'-P energy: -45.989
bonds (distance) P-C4' energy: -45.895
flat angles C4'-P-C4' energy: -68.585
flat angles P-C4'-P energy: -48.575
tors. eta vs tors. theta energy: -72.662
Dist. restrs. and SS energy: 15.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -921.609246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.609246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.164833 (E_RNA)
where:
Base-Base interactions energy: -646.231
where: short stacking energy: -247.105
Base-Backbone interact. energy: -0.047
local terms energy: -285.886427
where:
bonds (distance) C4'-P energy: -52.035
bonds (distance) P-C4' energy: -64.808
flat angles C4'-P-C4' energy: -64.570
flat angles P-C4'-P energy: -25.312
tors. eta vs tors. theta energy: -79.161
Dist. restrs. and SS energy: 10.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -1288.133865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.133865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.183713 (E_RNA)
where:
Base-Base interactions energy: -920.827
where: short stacking energy: -377.725
Base-Backbone interact. energy: -1.026
local terms energy: -367.330628
where:
bonds (distance) C4'-P energy: -63.952
bonds (distance) P-C4' energy: -68.583
flat angles C4'-P-C4' energy: -75.036
flat angles P-C4'-P energy: -51.404
tors. eta vs tors. theta energy: -108.356
Dist. restrs. and SS energy: 1.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -1224.612566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.612566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.026623 (E_RNA)
where:
Base-Base interactions energy: -855.263
where: short stacking energy: -344.489
Base-Backbone interact. energy: -1.549
local terms energy: -369.214891
where:
bonds (distance) C4'-P energy: -68.774
bonds (distance) P-C4' energy: -76.152
flat angles C4'-P-C4' energy: -70.637
flat angles P-C4'-P energy: -54.258
tors. eta vs tors. theta energy: -99.393
Dist. restrs. and SS energy: 1.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -1214.497620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.497620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.835116 (E_RNA)
where:
Base-Base interactions energy: -852.203
where: short stacking energy: -344.117
Base-Backbone interact. energy: 0.693
local terms energy: -364.325856
where:
bonds (distance) C4'-P energy: -56.363
bonds (distance) P-C4' energy: -65.561
flat angles C4'-P-C4' energy: -75.041
flat angles P-C4'-P energy: -62.544
tors. eta vs tors. theta energy: -104.817
Dist. restrs. and SS energy: 1.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -1228.119644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.119644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.306406 (E_RNA)
where:
Base-Base interactions energy: -854.904
where: short stacking energy: -352.488
Base-Backbone interact. energy: -1.359
local terms energy: -373.043111
where:
bonds (distance) C4'-P energy: -65.824
bonds (distance) P-C4' energy: -66.242
flat angles C4'-P-C4' energy: -70.881
flat angles P-C4'-P energy: -60.133
tors. eta vs tors. theta energy: -109.963
Dist. restrs. and SS energy: 1.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -1123.253602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.253602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.285536 (E_RNA)
where:
Base-Base interactions energy: -791.812
where: short stacking energy: -316.709
Base-Backbone interact. energy: -0.953
local terms energy: -331.519899
where:
bonds (distance) C4'-P energy: -58.466
bonds (distance) P-C4' energy: -66.580
flat angles C4'-P-C4' energy: -68.623
flat angles P-C4'-P energy: -49.772
tors. eta vs tors. theta energy: -88.079
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: 6, replica: 4
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -1086.894324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.894324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.127355 (E_RNA)
where:
Base-Base interactions energy: -771.627
where: short stacking energy: -307.924
Base-Backbone interact. energy: 1.755
local terms energy: -319.255329
where:
bonds (distance) C4'-P energy: -71.961
bonds (distance) P-C4' energy: -58.635
flat angles C4'-P-C4' energy: -69.319
flat angles P-C4'-P energy: -43.467
tors. eta vs tors. theta energy: -75.874
Dist. restrs. and SS energy: 2.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -1055.690899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.690899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.070702 (E_RNA)
where:
Base-Base interactions energy: -766.654
where: short stacking energy: -301.890
Base-Backbone interact. energy: -0.760
local terms energy: -290.656321
where:
bonds (distance) C4'-P energy: -54.406
bonds (distance) P-C4' energy: -53.072
flat angles C4'-P-C4' energy: -54.182
flat angles P-C4'-P energy: -45.526
tors. eta vs tors. theta energy: -83.471
Dist. restrs. and SS energy: 2.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -955.354609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.354609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.769723 (E_RNA)
where:
Base-Base interactions energy: -697.684
where: short stacking energy: -261.702
Base-Backbone interact. energy: 0.338
local terms energy: -263.423007
where:
bonds (distance) C4'-P energy: -55.546
bonds (distance) P-C4' energy: -43.552
flat angles C4'-P-C4' energy: -55.886
flat angles P-C4'-P energy: -30.684
tors. eta vs tors. theta energy: -77.755
Dist. restrs. and SS energy: 5.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -948.502029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.502029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.379049 (E_RNA)
where:
Base-Base interactions energy: -668.513
where: short stacking energy: -268.435
Base-Backbone interact. energy: -0.602
local terms energy: -288.264606
where:
bonds (distance) C4'-P energy: -52.021
bonds (distance) P-C4' energy: -61.214
flat angles C4'-P-C4' energy: -68.324
flat angles P-C4'-P energy: -33.054
tors. eta vs tors. theta energy: -73.651
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: 3
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -945.287834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.287834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.063208 (E_RNA)
where:
Base-Base interactions energy: -676.750
where: short stacking energy: -263.390
Base-Backbone interact. energy: -0.385
local terms energy: -280.929128
where:
bonds (distance) C4'-P energy: -56.891
bonds (distance) P-C4' energy: -64.002
flat angles C4'-P-C4' energy: -42.168
flat angles P-C4'-P energy: -48.170
tors. eta vs tors. theta energy: -69.697
Dist. restrs. and SS energy: 12.775 (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: 5
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -1291.192796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.192796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.854488 (E_RNA)
where:
Base-Base interactions energy: -902.201
where: short stacking energy: -367.524
Base-Backbone interact. energy: 0.510
local terms energy: -390.349222
where:
bonds (distance) C4'-P energy: -73.614
bonds (distance) P-C4' energy: -72.788
flat angles C4'-P-C4' energy: -81.347
flat angles P-C4'-P energy: -57.076
tors. eta vs tors. theta energy: -105.524
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -1233.192036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.192036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.397458 (E_RNA)
where:
Base-Base interactions energy: -865.819
where: short stacking energy: -350.272
Base-Backbone interact. energy: -2.447
local terms energy: -366.131831
where:
bonds (distance) C4'-P energy: -61.164
bonds (distance) P-C4' energy: -69.420
flat angles C4'-P-C4' energy: -78.809
flat angles P-C4'-P energy: -55.152
tors. eta vs tors. theta energy: -101.587
Dist. restrs. and SS energy: 1.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -1226.216559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.216559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.385519 (E_RNA)
where:
Base-Base interactions energy: -857.327
where: short stacking energy: -360.417
Base-Backbone interact. energy: -0.033
local terms energy: -370.025599
where:
bonds (distance) C4'-P energy: -67.686
bonds (distance) P-C4' energy: -69.160
flat angles C4'-P-C4' energy: -72.924
flat angles P-C4'-P energy: -59.074
tors. eta vs tors. theta energy: -101.181
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: 4, replica: 8
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -1243.100242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.100242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.298233 (E_RNA)
where:
Base-Base interactions energy: -870.870
where: short stacking energy: -361.033
Base-Backbone interact. energy: -0.602
local terms energy: -372.826368
where:
bonds (distance) C4'-P energy: -60.666
bonds (distance) P-C4' energy: -66.260
flat angles C4'-P-C4' energy: -79.183
flat angles P-C4'-P energy: -53.918
tors. eta vs tors. theta energy: -112.799
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: 5, replica: 2
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -1133.352007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.352007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.850376 (E_RNA)
where:
Base-Base interactions energy: -799.631
where: short stacking energy: -319.722
Base-Backbone interact. energy: -0.720
local terms energy: -334.499085
where:
bonds (distance) C4'-P energy: -54.679
bonds (distance) P-C4' energy: -70.625
flat angles C4'-P-C4' energy: -74.569
flat angles P-C4'-P energy: -42.933
tors. eta vs tors. theta energy: -91.694
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: 6, replica: 4
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -1059.271597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.271597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.076803 (E_RNA)
where:
Base-Base interactions energy: -763.498
where: short stacking energy: -300.681
Base-Backbone interact. energy: -0.746
local terms energy: -295.832911
where:
bonds (distance) C4'-P energy: -53.046
bonds (distance) P-C4' energy: -53.611
flat angles C4'-P-C4' energy: -62.997
flat angles P-C4'-P energy: -45.320
tors. eta vs tors. theta energy: -80.859
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -1070.307357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.307357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.546284 (E_RNA)
where:
Base-Base interactions energy: -742.194
where: short stacking energy: -293.038
Base-Backbone interact. energy: -0.876
local terms energy: -329.476460
where:
bonds (distance) C4'-P energy: -63.806
bonds (distance) P-C4' energy: -62.337
flat angles C4'-P-C4' energy: -66.985
flat angles P-C4'-P energy: -47.933
tors. eta vs tors. theta energy: -88.415
Dist. restrs. and SS energy: 2.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -982.886495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.886495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.103589 (E_RNA)
where:
Base-Base interactions energy: -687.189
where: short stacking energy: -275.416
Base-Backbone interact. energy: -1.745
local terms energy: -300.168762
where:
bonds (distance) C4'-P energy: -52.133
bonds (distance) P-C4' energy: -56.931
flat angles C4'-P-C4' energy: -64.117
flat angles P-C4'-P energy: -45.878
tors. eta vs tors. theta energy: -81.110
Dist. restrs. and SS energy: 6.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 108
Temperature: 1.300000
Total energy: -942.168287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.168287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.088159 (E_RNA)
where:
Base-Base interactions energy: -666.902
where: short stacking energy: -261.821
Base-Backbone interact. energy: 1.760
local terms energy: -285.946326
where:
bonds (distance) C4'-P energy: -58.036
bonds (distance) P-C4' energy: -55.349
flat angles C4'-P-C4' energy: -60.676
flat angles P-C4'-P energy: -32.798
tors. eta vs tors. theta energy: -79.088
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: 10, replica: 3
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -955.622175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.622175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.830049 (E_RNA)
where:
Base-Base interactions energy: -680.195
where: short stacking energy: -255.393
Base-Backbone interact. energy: -0.418
local terms energy: -282.217478
where:
bonds (distance) C4'-P energy: -56.375
bonds (distance) P-C4' energy: -48.181
flat angles C4'-P-C4' energy: -70.442
flat angles P-C4'-P energy: -41.544
tors. eta vs tors. theta energy: -65.675
Dist. restrs. and SS energy: 7.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -1279.869717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.869717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.455133 (E_RNA)
where:
Base-Base interactions energy: -906.563
where: short stacking energy: -369.364
Base-Backbone interact. energy: 0.351
local terms energy: -374.243436
where:
bonds (distance) C4'-P energy: -62.819
bonds (distance) P-C4' energy: -66.926
flat angles C4'-P-C4' energy: -81.198
flat angles P-C4'-P energy: -54.248
tors. eta vs tors. theta energy: -109.052
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: 2, replica: 6
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -1246.613419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.613419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.462631 (E_RNA)
where:
Base-Base interactions energy: -872.610
where: short stacking energy: -369.861
Base-Backbone interact. energy: 2.788
local terms energy: -378.640421
where:
bonds (distance) C4'-P energy: -66.092
bonds (distance) P-C4' energy: -75.823
flat angles C4'-P-C4' energy: -75.544
flat angles P-C4'-P energy: -53.245
tors. eta vs tors. theta energy: -107.935
Dist. restrs. and SS energy: 1.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -1209.448595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.448595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.952552 (E_RNA)
where:
Base-Base interactions energy: -862.348
where: short stacking energy: -349.305
Base-Backbone interact. energy: -1.496
local terms energy: -347.108944
where:
bonds (distance) C4'-P energy: -61.487
bonds (distance) P-C4' energy: -59.451
flat angles C4'-P-C4' energy: -75.634
flat angles P-C4'-P energy: -49.800
tors. eta vs tors. theta energy: -100.736
Dist. restrs. and SS energy: 1.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -1237.895239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.895239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.949303 (E_RNA)
where:
Base-Base interactions energy: -879.191
where: short stacking energy: -372.732
Base-Backbone interact. energy: 0.517
local terms energy: -360.274767
where:
bonds (distance) C4'-P energy: -61.077
bonds (distance) P-C4' energy: -57.455
flat angles C4'-P-C4' energy: -74.286
flat angles P-C4'-P energy: -54.433
tors. eta vs tors. theta energy: -113.024
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: 5, replica: 2
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -1104.621868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.621868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.128794 (E_RNA)
where:
Base-Base interactions energy: -794.171
where: short stacking energy: -324.040
Base-Backbone interact. energy: 0.379
local terms energy: -312.337494
where:
bonds (distance) C4'-P energy: -46.693
bonds (distance) P-C4' energy: -62.881
flat angles C4'-P-C4' energy: -69.659
flat angles P-C4'-P energy: -44.255
tors. eta vs tors. theta energy: -88.848
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: 4
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -1057.175200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.175200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.275986 (E_RNA)
where:
Base-Base interactions energy: -760.769
where: short stacking energy: -304.377
Base-Backbone interact. energy: 0.251
local terms energy: -299.758224
where:
bonds (distance) C4'-P energy: -63.906
bonds (distance) P-C4' energy: -54.389
flat angles C4'-P-C4' energy: -60.610
flat angles P-C4'-P energy: -43.546
tors. eta vs tors. theta energy: -77.308
Dist. restrs. and SS energy: 3.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -1016.412844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.412844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.498466 (E_RNA)
where:
Base-Base interactions energy: -709.692
where: short stacking energy: -282.880
Base-Backbone interact. energy: -0.683
local terms energy: -312.122926
where:
bonds (distance) C4'-P energy: -68.190
bonds (distance) P-C4' energy: -61.206
flat angles C4'-P-C4' energy: -64.152
flat angles P-C4'-P energy: -36.652
tors. eta vs tors. theta energy: -81.923
Dist. restrs. and SS energy: 6.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 109
Temperature: 1.250000
Total energy: -961.098119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.098119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.326858 (E_RNA)
where:
Base-Base interactions energy: -687.703
where: short stacking energy: -266.208
Base-Backbone interact. energy: -0.328
local terms energy: -279.296253
where:
bonds (distance) C4'-P energy: -45.372
bonds (distance) P-C4' energy: -58.204
flat angles C4'-P-C4' energy: -70.188
flat angles P-C4'-P energy: -37.513
tors. eta vs tors. theta energy: -68.019
Dist. restrs. and SS energy: 6.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -962.880253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.880253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.638128 (E_RNA)
where:
Base-Base interactions energy: -690.264
where: short stacking energy: -261.304
Base-Backbone interact. energy: -0.893
local terms energy: -277.480571
where:
bonds (distance) C4'-P energy: -53.230
bonds (distance) P-C4' energy: -65.735
flat angles C4'-P-C4' energy: -56.402
flat angles P-C4'-P energy: -33.166
tors. eta vs tors. theta energy: -68.948
Dist. restrs. and SS energy: 5.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -988.828338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.828338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.106543 (E_RNA)
where:
Base-Base interactions energy: -709.610
where: short stacking energy: -273.724
Base-Backbone interact. energy: 0.187
local terms energy: -285.683271
where:
bonds (distance) C4'-P energy: -51.848
bonds (distance) P-C4' energy: -69.588
flat angles C4'-P-C4' energy: -59.048
flat angles P-C4'-P energy: -32.648
tors. eta vs tors. theta energy: -72.551
Dist. restrs. and SS energy: 6.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -1289.885609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.885609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.734878 (E_RNA)
where:
Base-Base interactions energy: -916.837
where: short stacking energy: -378.617
Base-Backbone interact. energy: 0.501
local terms energy: -374.398392
where:
bonds (distance) C4'-P energy: -63.768
bonds (distance) P-C4' energy: -62.359
flat angles C4'-P-C4' energy: -77.645
flat angles P-C4'-P energy: -57.842
tors. eta vs tors. theta energy: -112.785
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: 2, replica: 6
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -1240.068716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.068716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.290797 (E_RNA)
where:
Base-Base interactions energy: -876.677
where: short stacking energy: -367.824
Base-Backbone interact. energy: -2.610
local terms energy: -363.003683
where:
bonds (distance) C4'-P energy: -57.268
bonds (distance) P-C4' energy: -72.508
flat angles C4'-P-C4' energy: -74.320
flat angles P-C4'-P energy: -54.169
tors. eta vs tors. theta energy: -104.739
Dist. restrs. and SS energy: 2.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -1242.148076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.148076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.426503 (E_RNA)
where:
Base-Base interactions energy: -886.063
where: short stacking energy: -346.368
Base-Backbone interact. energy: -1.576
local terms energy: -355.787711
where:
bonds (distance) C4'-P energy: -56.038
bonds (distance) P-C4' energy: -71.344
flat angles C4'-P-C4' energy: -72.720
flat angles P-C4'-P energy: -53.653
tors. eta vs tors. theta energy: -102.033
Dist. restrs. and SS energy: 1.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -1217.165969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.165969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.303226 (E_RNA)
where:
Base-Base interactions energy: -871.624
where: short stacking energy: -368.502
Base-Backbone interact. energy: -0.025
local terms energy: -346.654964
where:
bonds (distance) C4'-P energy: -59.060
bonds (distance) P-C4' energy: -51.438
flat angles C4'-P-C4' energy: -74.571
flat angles P-C4'-P energy: -55.284
tors. eta vs tors. theta energy: -106.301
Dist. restrs. and SS energy: 1.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -1122.878449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.878449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.305317 (E_RNA)
where:
Base-Base interactions energy: -812.734
where: short stacking energy: -337.907
Base-Backbone interact. energy: -0.280
local terms energy: -311.291362
where:
bonds (distance) C4'-P energy: -54.742
bonds (distance) P-C4' energy: -57.918
flat angles C4'-P-C4' energy: -58.193
flat angles P-C4'-P energy: -54.032
tors. eta vs tors. theta energy: -86.406
Dist. restrs. and SS energy: 1.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -1101.373363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.373363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.989720 (E_RNA)
where:
Base-Base interactions energy: -783.482
where: short stacking energy: -308.840
Base-Backbone interact. energy: 0.402
local terms energy: -320.910538
where:
bonds (distance) C4'-P energy: -64.640
bonds (distance) P-C4' energy: -57.667
flat angles C4'-P-C4' energy: -65.653
flat angles P-C4'-P energy: -43.486
tors. eta vs tors. theta energy: -89.465
Dist. restrs. and SS energy: 2.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -1037.574194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.574194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.536090 (E_RNA)
where:
Base-Base interactions energy: -722.862
where: short stacking energy: -303.076
Base-Backbone interact. energy: 0.405
local terms energy: -321.078932
where:
bonds (distance) C4'-P energy: -63.128
bonds (distance) P-C4' energy: -56.348
flat angles C4'-P-C4' energy: -72.543
flat angles P-C4'-P energy: -45.354
tors. eta vs tors. theta energy: -83.706
Dist. restrs. and SS energy: 5.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -1018.239606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.239606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.405243 (E_RNA)
where:
Base-Base interactions energy: -724.519
where: short stacking energy: -291.901
Base-Backbone interact. energy: -0.656
local terms energy: -295.229417
where:
bonds (distance) C4'-P energy: -46.640
bonds (distance) P-C4' energy: -64.319
flat angles C4'-P-C4' energy: -62.332
flat angles P-C4'-P energy: -52.858
tors. eta vs tors. theta energy: -69.081
Dist. restrs. and SS energy: 2.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -1000.960107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.960107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.851811 (E_RNA)
where:
Base-Base interactions energy: -726.515
where: short stacking energy: -295.654
Base-Backbone interact. energy: -0.988
local terms energy: -281.349144
where:
bonds (distance) C4'-P energy: -46.592
bonds (distance) P-C4' energy: -57.446
flat angles C4'-P-C4' energy: -65.933
flat angles P-C4'-P energy: -41.190
tors. eta vs tors. theta energy: -70.188
Dist. restrs. and SS energy: 7.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -905.499567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.499567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.460986 (E_RNA)
where:
Base-Base interactions energy: -667.251
where: short stacking energy: -253.394
Base-Backbone interact. energy: -1.277
local terms energy: -245.932528
where:
bonds (distance) C4'-P energy: -54.231
bonds (distance) P-C4' energy: -49.986
flat angles C4'-P-C4' energy: -50.844
flat angles P-C4'-P energy: -39.858
tors. eta vs tors. theta energy: -51.014
Dist. restrs. and SS energy: 8.961 (S_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: 111
Temperature: 0.900000
Total energy: -1303.978990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.978990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.803652 (E_RNA)
where:
Base-Base interactions energy: -925.532
where: short stacking energy: -391.637
Base-Backbone interact. energy: -0.831
local terms energy: -378.440203
where:
bonds (distance) C4'-P energy: -64.872
bonds (distance) P-C4' energy: -61.767
flat angles C4'-P-C4' energy: -79.862
flat angles P-C4'-P energy: -58.796
tors. eta vs tors. theta energy: -113.143
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: 2, replica: 6
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -1235.703658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.703658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.528461 (E_RNA)
where:
Base-Base interactions energy: -869.755
where: short stacking energy: -358.879
Base-Backbone interact. energy: -1.814
local terms energy: -365.959213
where:
bonds (distance) C4'-P energy: -68.169
bonds (distance) P-C4' energy: -67.900
flat angles C4'-P-C4' energy: -76.282
flat angles P-C4'-P energy: -48.471
tors. eta vs tors. theta energy: -105.138
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: 3, replica: 10
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -1205.594247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.594247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.692781 (E_RNA)
where:
Base-Base interactions energy: -858.370
where: short stacking energy: -343.862
Base-Backbone interact. energy: -0.142
local terms energy: -348.203910
where:
bonds (distance) C4'-P energy: -62.756
bonds (distance) P-C4' energy: -63.559
flat angles C4'-P-C4' energy: -77.598
flat angles P-C4'-P energy: -44.131
tors. eta vs tors. theta energy: -100.160
Dist. restrs. and SS energy: 1.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -1236.157392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.157392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.123973 (E_RNA)
where:
Base-Base interactions energy: -877.294
where: short stacking energy: -361.698
Base-Backbone interact. energy: -1.102
local terms energy: -358.728603
where:
bonds (distance) C4'-P energy: -53.804
bonds (distance) P-C4' energy: -61.297
flat angles C4'-P-C4' energy: -75.757
flat angles P-C4'-P energy: -54.120
tors. eta vs tors. theta energy: -113.750
Dist. restrs. and SS energy: 0.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -1113.580164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.580164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.243459 (E_RNA)
where:
Base-Base interactions energy: -798.490
where: short stacking energy: -311.259
Base-Backbone interact. energy: 0.629
local terms energy: -321.381669
where:
bonds (distance) C4'-P energy: -55.609
bonds (distance) P-C4' energy: -66.121
flat angles C4'-P-C4' energy: -71.899
flat angles P-C4'-P energy: -50.187
tors. eta vs tors. theta energy: -77.566
Dist. restrs. and SS energy: 5.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -1110.949748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.949748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.574261 (E_RNA)
where:
Base-Base interactions energy: -797.336
where: short stacking energy: -311.956
Base-Backbone interact. energy: 2.501
local terms energy: -317.739277
where:
bonds (distance) C4'-P energy: -57.952
bonds (distance) P-C4' energy: -58.527
flat angles C4'-P-C4' energy: -65.185
flat angles P-C4'-P energy: -50.771
tors. eta vs tors. theta energy: -85.304
Dist. restrs. and SS energy: 1.625 (S_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: 111
Temperature: 1.200000
Total energy: -1009.106934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.106934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.901313 (E_RNA)
where:
Base-Base interactions energy: -718.044
where: short stacking energy: -277.131
Base-Backbone interact. energy: -0.639
local terms energy: -295.217787
where:
bonds (distance) C4'-P energy: -59.274
bonds (distance) P-C4' energy: -52.578
flat angles C4'-P-C4' energy: -65.388
flat angles P-C4'-P energy: -41.908
tors. eta vs tors. theta energy: -76.070
Dist. restrs. and SS energy: 4.794 (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: 7
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -1013.275273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.275273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.830595 (E_RNA)
where:
Base-Base interactions energy: -747.638
where: short stacking energy: -297.719
Base-Backbone interact. energy: 3.015
local terms energy: -271.207857
where:
bonds (distance) C4'-P energy: -52.368
bonds (distance) P-C4' energy: -43.441
flat angles C4'-P-C4' energy: -56.081
flat angles P-C4'-P energy: -38.500
tors. eta vs tors. theta energy: -80.818
Dist. restrs. and SS energy: 2.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -1017.918342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.918342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.878061 (E_RNA)
where:
Base-Base interactions energy: -739.534
where: short stacking energy: -298.709
Base-Backbone interact. energy: -0.975
local terms energy: -280.368774
where:
bonds (distance) C4'-P energy: -46.572
bonds (distance) P-C4' energy: -45.617
flat angles C4'-P-C4' energy: -65.999
flat angles P-C4'-P energy: -40.681
tors. eta vs tors. theta energy: -81.501
Dist. restrs. and SS energy: 2.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -909.782214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.782214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.523812 (E_RNA)
where:
Base-Base interactions energy: -665.358
where: short stacking energy: -268.549
Base-Backbone interact. energy: 0.498
local terms energy: -265.663880
where:
bonds (distance) C4'-P energy: -56.444
bonds (distance) P-C4' energy: -59.143
flat angles C4'-P-C4' energy: -51.724
flat angles P-C4'-P energy: -29.595
tors. eta vs tors. theta energy: -68.758
Dist. restrs. and SS energy: 20.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -1296.407638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.407638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.824943 (E_RNA)
where:
Base-Base interactions energy: -902.881
where: short stacking energy: -379.144
Base-Backbone interact. energy: -1.102
local terms energy: -394.593147
where:
bonds (distance) C4'-P energy: -72.283
bonds (distance) P-C4' energy: -74.156
flat angles C4'-P-C4' energy: -79.305
flat angles P-C4'-P energy: -54.137
tors. eta vs tors. theta energy: -114.712
Dist. restrs. and SS energy: 1.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -1221.959551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.959551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.433888 (E_RNA)
where:
Base-Base interactions energy: -865.266
where: short stacking energy: -344.092
Base-Backbone interact. energy: -1.223
local terms energy: -357.945038
where:
bonds (distance) C4'-P energy: -59.708
bonds (distance) P-C4' energy: -61.774
flat angles C4'-P-C4' energy: -75.050
flat angles P-C4'-P energy: -59.437
tors. eta vs tors. theta energy: -101.976
Dist. restrs. and SS energy: 2.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -1249.904324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.904324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.153168 (E_RNA)
where:
Base-Base interactions energy: -874.164
where: short stacking energy: -360.574
Base-Backbone interact. energy: -1.047
local terms energy: -375.941551
where:
bonds (distance) C4'-P energy: -69.082
bonds (distance) P-C4' energy: -69.516
flat angles C4'-P-C4' energy: -71.151
flat angles P-C4'-P energy: -54.173
tors. eta vs tors. theta energy: -112.019
Dist. restrs. and SS energy: 1.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -1180.112165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.112165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.254599 (E_RNA)
where:
Base-Base interactions energy: -846.910
where: short stacking energy: -335.836
Base-Backbone interact. energy: 7.961
local terms energy: -342.305911
where:
bonds (distance) C4'-P energy: -55.506
bonds (distance) P-C4' energy: -60.491
flat angles C4'-P-C4' energy: -70.323
flat angles P-C4'-P energy: -61.071
tors. eta vs tors. theta energy: -94.914
Dist. restrs. and SS energy: 1.142 (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: 4
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -1127.067320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.067320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.772873 (E_RNA)
where:
Base-Base interactions energy: -795.870
where: short stacking energy: -307.275
Base-Backbone interact. energy: -0.907
local terms energy: -333.995693
where:
bonds (distance) C4'-P energy: -57.641
bonds (distance) P-C4' energy: -51.464
flat angles C4'-P-C4' energy: -71.880
flat angles P-C4'-P energy: -52.602
tors. eta vs tors. theta energy: -100.408
Dist. restrs. and SS energy: 3.706 (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: 2
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -1104.369357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.369357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.615997 (E_RNA)
where:
Base-Base interactions energy: -797.974
where: short stacking energy: -310.436
Base-Backbone interact. energy: 0.483
local terms energy: -308.124892
where:
bonds (distance) C4'-P energy: -52.642
bonds (distance) P-C4' energy: -58.043
flat angles C4'-P-C4' energy: -68.080
flat angles P-C4'-P energy: -44.276
tors. eta vs tors. theta energy: -85.084
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: 7, replica: 1
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -1105.726615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.726615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.003400 (E_RNA)
where:
Base-Base interactions energy: -790.410
where: short stacking energy: -314.535
Base-Backbone interact. energy: -0.967
local terms energy: -316.626676
where:
bonds (distance) C4'-P energy: -53.682
bonds (distance) P-C4' energy: -53.282
flat angles C4'-P-C4' energy: -71.331
flat angles P-C4'-P energy: -44.647
tors. eta vs tors. theta energy: -93.684
Dist. restrs. and SS energy: 2.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -1007.910743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.910743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.722867 (E_RNA)
where:
Base-Base interactions energy: -700.588
where: short stacking energy: -299.018
Base-Backbone interact. energy: -0.235
local terms energy: -311.900267
where:
bonds (distance) C4'-P energy: -48.613
bonds (distance) P-C4' energy: -65.961
flat angles C4'-P-C4' energy: -67.883
flat angles P-C4'-P energy: -40.912
tors. eta vs tors. theta energy: -88.531
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: 9, replica: 3
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -1003.651424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.651424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.727113 (E_RNA)
where:
Base-Base interactions energy: -713.423
where: short stacking energy: -273.277
Base-Backbone interact. energy: 0.025
local terms energy: -295.328790
where:
bonds (distance) C4'-P energy: -47.744
bonds (distance) P-C4' energy: -50.252
flat angles C4'-P-C4' energy: -70.959
flat angles P-C4'-P energy: -44.806
tors. eta vs tors. theta energy: -81.568
Dist. restrs. and SS energy: 5.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -881.250815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.250815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.296612 (E_RNA)
where:
Base-Base interactions energy: -624.162
where: short stacking energy: -233.929
Base-Backbone interact. energy: 1.092
local terms energy: -273.227150
where:
bonds (distance) C4'-P energy: -40.208
bonds (distance) P-C4' energy: -61.147
flat angles C4'-P-C4' energy: -59.858
flat angles P-C4'-P energy: -53.291
tors. eta vs tors. theta energy: -58.723
Dist. restrs. and SS energy: 15.046 (S_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: 113
Temperature: 0.900000
Total energy: -1291.088891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.088891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.998424 (E_RNA)
where:
Base-Base interactions energy: -910.959
where: short stacking energy: -367.211
Base-Backbone interact. energy: -2.154
local terms energy: -379.566287
where:
bonds (distance) C4'-P energy: -67.878
bonds (distance) P-C4' energy: -74.279
flat angles C4'-P-C4' energy: -76.375
flat angles P-C4'-P energy: -49.807
tors. eta vs tors. theta energy: -111.227
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -1276.747627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.747627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.152320 (E_RNA)
where:
Base-Base interactions energy: -905.388
where: short stacking energy: -375.459
Base-Backbone interact. energy: 0.201
local terms energy: -371.965459
where:
bonds (distance) C4'-P energy: -59.532
bonds (distance) P-C4' energy: -64.374
flat angles C4'-P-C4' energy: -81.780
flat angles P-C4'-P energy: -52.451
tors. eta vs tors. theta energy: -113.828
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: 3, replica: 6
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -1191.647274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.647274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.897666 (E_RNA)
where:
Base-Base interactions energy: -851.962
where: short stacking energy: -343.169
Base-Backbone interact. energy: -0.353
local terms energy: -341.581988
where:
bonds (distance) C4'-P energy: -56.378
bonds (distance) P-C4' energy: -67.674
flat angles C4'-P-C4' energy: -72.078
flat angles P-C4'-P energy: -49.835
tors. eta vs tors. theta energy: -95.617
Dist. restrs. and SS energy: 2.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -1193.064804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.064804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.756568 (E_RNA)
where:
Base-Base interactions energy: -861.453
where: short stacking energy: -351.947
Base-Backbone interact. energy: 1.697
local terms energy: -336.000420
where:
bonds (distance) C4'-P energy: -53.444
bonds (distance) P-C4' energy: -61.824
flat angles C4'-P-C4' energy: -74.089
flat angles P-C4'-P energy: -48.662
tors. eta vs tors. theta energy: -97.982
Dist. restrs. and SS energy: 2.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -1141.728077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.728077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.981046 (E_RNA)
where:
Base-Base interactions energy: -819.819
where: short stacking energy: -333.798
Base-Backbone interact. energy: -0.958
local terms energy: -325.203697
where:
bonds (distance) C4'-P energy: -54.578
bonds (distance) P-C4' energy: -68.001
flat angles C4'-P-C4' energy: -67.662
flat angles P-C4'-P energy: -42.890
tors. eta vs tors. theta energy: -92.072
Dist. restrs. and SS energy: 4.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -1135.186171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.186171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.659592 (E_RNA)
where:
Base-Base interactions energy: -799.472
where: short stacking energy: -305.081
Base-Backbone interact. energy: -0.776
local terms energy: -337.411014
where:
bonds (distance) C4'-P energy: -60.698
bonds (distance) P-C4' energy: -59.499
flat angles C4'-P-C4' energy: -72.793
flat angles P-C4'-P energy: -43.139
tors. eta vs tors. theta energy: -101.282
Dist. restrs. and SS energy: 2.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -1083.772901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.772901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.516074 (E_RNA)
where:
Base-Base interactions energy: -790.034
where: short stacking energy: -303.482
Base-Backbone interact. energy: 0.269
local terms energy: -295.750372
where:
bonds (distance) C4'-P energy: -55.668
bonds (distance) P-C4' energy: -58.280
flat angles C4'-P-C4' energy: -57.221
flat angles P-C4'-P energy: -35.809
tors. eta vs tors. theta energy: -88.772
Dist. restrs. and SS energy: 1.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -1022.058563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.058563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.981469 (E_RNA)
where:
Base-Base interactions energy: -732.942
where: short stacking energy: -270.598
Base-Backbone interact. energy: -0.852
local terms energy: -292.187484
where:
bonds (distance) C4'-P energy: -61.822
bonds (distance) P-C4' energy: -56.364
flat angles C4'-P-C4' energy: -62.288
flat angles P-C4'-P energy: -36.043
tors. eta vs tors. theta energy: -75.671
Dist. restrs. and SS energy: 3.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -966.629117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.629117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.727999 (E_RNA)
where:
Base-Base interactions energy: -715.608
where: short stacking energy: -291.781
Base-Backbone interact. energy: 0.752
local terms energy: -266.871566
where:
bonds (distance) C4'-P energy: -38.901
bonds (distance) P-C4' energy: -64.660
flat angles C4'-P-C4' energy: -63.460
flat angles P-C4'-P energy: -25.486
tors. eta vs tors. theta energy: -74.365
Dist. restrs. and SS energy: 15.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -881.334955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.334955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.861121 (E_RNA)
where:
Base-Base interactions energy: -634.388
where: short stacking energy: -235.043
Base-Backbone interact. energy: -1.445
local terms energy: -258.028475
where:
bonds (distance) C4'-P energy: -52.189
bonds (distance) P-C4' energy: -54.220
flat angles C4'-P-C4' energy: -58.040
flat angles P-C4'-P energy: -37.617
tors. eta vs tors. theta energy: -55.963
Dist. restrs. and SS energy: 12.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -1293.778783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.778783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.540724 (E_RNA)
where:
Base-Base interactions energy: -920.683
where: short stacking energy: -388.591
Base-Backbone interact. energy: 0.216
local terms energy: -374.074390
where:
bonds (distance) C4'-P energy: -63.354
bonds (distance) P-C4' energy: -62.778
flat angles C4'-P-C4' energy: -79.849
flat angles P-C4'-P energy: -57.501
tors. eta vs tors. theta energy: -110.593
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: 2, replica: 8
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -1283.720338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.720338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.038249 (E_RNA)
where:
Base-Base interactions energy: -901.104
where: short stacking energy: -365.851
Base-Backbone interact. energy: -0.819
local terms energy: -382.114968
where:
bonds (distance) C4'-P energy: -67.710
bonds (distance) P-C4' energy: -74.792
flat angles C4'-P-C4' energy: -77.698
flat angles P-C4'-P energy: -53.889
tors. eta vs tors. theta energy: -108.025
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: 3, replica: 10
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -1209.257028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.257028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.443902 (E_RNA)
where:
Base-Base interactions energy: -853.499
where: short stacking energy: -349.170
Base-Backbone interact. energy: -1.121
local terms energy: -356.824340
where:
bonds (distance) C4'-P energy: -67.841
bonds (distance) P-C4' energy: -69.602
flat angles C4'-P-C4' energy: -70.932
flat angles P-C4'-P energy: -46.478
tors. eta vs tors. theta energy: -101.971
Dist. restrs. and SS energy: 2.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -1162.268756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.268756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.400008 (E_RNA)
where:
Base-Base interactions energy: -820.911
where: short stacking energy: -327.762
Base-Backbone interact. energy: -3.890
local terms energy: -338.599247
where:
bonds (distance) C4'-P energy: -54.213
bonds (distance) P-C4' energy: -65.551
flat angles C4'-P-C4' energy: -74.360
flat angles P-C4'-P energy: -50.886
tors. eta vs tors. theta energy: -93.589
Dist. restrs. and SS energy: 1.131 (S_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: 114
Temperature: 1.100000
Total energy: -1186.342685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.342685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.554892 (E_RNA)
where:
Base-Base interactions energy: -838.928
where: short stacking energy: -354.137
Base-Backbone interact. energy: -0.253
local terms energy: -348.374045
where:
bonds (distance) C4'-P energy: -60.492
bonds (distance) P-C4' energy: -52.257
flat angles C4'-P-C4' energy: -82.145
flat angles P-C4'-P energy: -45.066
tors. eta vs tors. theta energy: -108.414
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: 6, replica: 4
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -1101.661520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.661520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.101150 (E_RNA)
where:
Base-Base interactions energy: -793.861
where: short stacking energy: -306.935
Base-Backbone interact. energy: 4.550
local terms energy: -315.790274
where:
bonds (distance) C4'-P energy: -58.695
bonds (distance) P-C4' energy: -59.335
flat angles C4'-P-C4' energy: -74.427
flat angles P-C4'-P energy: -34.901
tors. eta vs tors. theta energy: -88.432
Dist. restrs. and SS energy: 3.440 (S_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: 114
Temperature: 1.200000
Total energy: -1079.428392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.428392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.509964 (E_RNA)
where:
Base-Base interactions energy: -782.712
where: short stacking energy: -294.711
Base-Backbone interact. energy: 1.006
local terms energy: -298.804415
where:
bonds (distance) C4'-P energy: -58.332
bonds (distance) P-C4' energy: -60.135
flat angles C4'-P-C4' energy: -57.750
flat angles P-C4'-P energy: -38.791
tors. eta vs tors. theta energy: -83.797
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -1020.537235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.537235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.684010 (E_RNA)
where:
Base-Base interactions energy: -729.498
where: short stacking energy: -289.341
Base-Backbone interact. energy: -1.073
local terms energy: -293.113249
where:
bonds (distance) C4'-P energy: -58.934
bonds (distance) P-C4' energy: -59.851
flat angles C4'-P-C4' energy: -58.844
flat angles P-C4'-P energy: -30.474
tors. eta vs tors. theta energy: -85.009
Dist. restrs. and SS energy: 3.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -956.382850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.382850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.346512 (E_RNA)
where:
Base-Base interactions energy: -685.100
where: short stacking energy: -255.307
Base-Backbone interact. energy: 1.342
local terms energy: -277.588737
where:
bonds (distance) C4'-P energy: -50.020
bonds (distance) P-C4' energy: -60.685
flat angles C4'-P-C4' energy: -60.290
flat angles P-C4'-P energy: -39.056
tors. eta vs tors. theta energy: -67.537
Dist. restrs. and SS energy: 4.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -866.611164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.611164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.223747 (E_RNA)
where:
Base-Base interactions energy: -625.551
where: short stacking energy: -251.678
Base-Backbone interact. energy: 0.949
local terms energy: -263.621761
where:
bonds (distance) C4'-P energy: -56.465
bonds (distance) P-C4' energy: -45.146
flat angles C4'-P-C4' energy: -58.397
flat angles P-C4'-P energy: -36.064
tors. eta vs tors. theta energy: -67.550
Dist. restrs. and SS energy: 21.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -1282.199964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.199964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.497013 (E_RNA)
where:
Base-Base interactions energy: -897.403
where: short stacking energy: -365.267
Base-Backbone interact. energy: -1.398
local terms energy: -384.029886
where:
bonds (distance) C4'-P energy: -65.705
bonds (distance) P-C4' energy: -70.107
flat angles C4'-P-C4' energy: -79.187
flat angles P-C4'-P energy: -57.166
tors. eta vs tors. theta energy: -111.865
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -1293.997128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.997128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.986962 (E_RNA)
where:
Base-Base interactions energy: -903.342
where: short stacking energy: -369.680
Base-Backbone interact. energy: -0.815
local terms energy: -390.830413
where:
bonds (distance) C4'-P energy: -66.458
bonds (distance) P-C4' energy: -70.553
flat angles C4'-P-C4' energy: -84.298
flat angles P-C4'-P energy: -45.940
tors. eta vs tors. theta energy: -123.581
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: 3, replica: 10
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -1206.843179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.843179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.283083 (E_RNA)
where:
Base-Base interactions energy: -867.057
where: short stacking energy: -340.764
Base-Backbone interact. energy: -1.571
local terms energy: -339.654857
where:
bonds (distance) C4'-P energy: -59.904
bonds (distance) P-C4' energy: -56.356
flat angles C4'-P-C4' energy: -76.884
flat angles P-C4'-P energy: -44.298
tors. eta vs tors. theta energy: -102.213
Dist. restrs. and SS energy: 1.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -1195.483417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.483417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.109251 (E_RNA)
where:
Base-Base interactions energy: -855.354
where: short stacking energy: -333.334
Base-Backbone interact. energy: -0.469
local terms energy: -340.286326
where:
bonds (distance) C4'-P energy: -55.294
bonds (distance) P-C4' energy: -69.415
flat angles C4'-P-C4' energy: -69.481
flat angles P-C4'-P energy: -47.231
tors. eta vs tors. theta energy: -98.865
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: 5, replica: 6
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -1139.737679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.737679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.584856 (E_RNA)
where:
Base-Base interactions energy: -808.700
where: short stacking energy: -332.193
Base-Backbone interact. energy: 1.248
local terms energy: -334.132851
where:
bonds (distance) C4'-P energy: -54.612
bonds (distance) P-C4' energy: -66.208
flat angles C4'-P-C4' energy: -75.089
flat angles P-C4'-P energy: -45.249
tors. eta vs tors. theta energy: -92.976
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: 6, replica: 2
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -1089.209903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.209903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.742472 (E_RNA)
where:
Base-Base interactions energy: -785.928
where: short stacking energy: -316.044
Base-Backbone interact. energy: 3.740
local terms energy: -308.554464
where:
bonds (distance) C4'-P energy: -46.956
bonds (distance) P-C4' energy: -73.220
flat angles C4'-P-C4' energy: -70.933
flat angles P-C4'-P energy: -38.349
tors. eta vs tors. theta energy: -79.096
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: 7, replica: 4
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -1059.262962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.262962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.801981 (E_RNA)
where:
Base-Base interactions energy: -743.125
where: short stacking energy: -283.777
Base-Backbone interact. energy: -3.268
local terms energy: -316.408384
where:
bonds (distance) C4'-P energy: -70.153
bonds (distance) P-C4' energy: -56.047
flat angles C4'-P-C4' energy: -58.115
flat angles P-C4'-P energy: -53.010
tors. eta vs tors. theta energy: -79.084
Dist. restrs. and SS energy: 3.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -1015.147115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.147115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.114267 (E_RNA)
where:
Base-Base interactions energy: -737.506
where: short stacking energy: -285.779
Base-Backbone interact. energy: 2.463
local terms energy: -285.071689
where:
bonds (distance) C4'-P energy: -53.260
bonds (distance) P-C4' energy: -45.864
flat angles C4'-P-C4' energy: -60.883
flat angles P-C4'-P energy: -40.367
tors. eta vs tors. theta energy: -84.697
Dist. restrs. and SS energy: 4.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -1002.138770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.138770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.181706 (E_RNA)
where:
Base-Base interactions energy: -713.563
where: short stacking energy: -267.820
Base-Backbone interact. energy: -1.311
local terms energy: -290.307774
where:
bonds (distance) C4'-P energy: -63.764
bonds (distance) P-C4' energy: -53.077
flat angles C4'-P-C4' energy: -63.646
flat angles P-C4'-P energy: -41.157
tors. eta vs tors. theta energy: -68.663
Dist. restrs. and SS energy: 3.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -889.653558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.653558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.402931 (E_RNA)
where:
Base-Base interactions energy: -635.928
where: short stacking energy: -223.732
Base-Backbone interact. energy: -0.321
local terms energy: -264.154466
where:
bonds (distance) C4'-P energy: -60.423
bonds (distance) P-C4' energy: -57.556
flat angles C4'-P-C4' energy: -59.291
flat angles P-C4'-P energy: -32.508
tors. eta vs tors. theta energy: -54.376
Dist. restrs. and SS energy: 10.749 (S_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: 116
Temperature: 0.900000
Total energy: -1296.473240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.473240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.107831 (E_RNA)
where:
Base-Base interactions energy: -910.562
where: short stacking energy: -378.577
Base-Backbone interact. energy: -0.773
local terms energy: -385.772981
where:
bonds (distance) C4'-P energy: -72.361
bonds (distance) P-C4' energy: -64.587
flat angles C4'-P-C4' energy: -75.702
flat angles P-C4'-P energy: -60.402
tors. eta vs tors. theta energy: -112.721
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -1278.562195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.562195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.291824 (E_RNA)
where:
Base-Base interactions energy: -889.351
where: short stacking energy: -355.592
Base-Backbone interact. energy: -1.205
local terms energy: -388.736433
where:
bonds (distance) C4'-P energy: -70.242
bonds (distance) P-C4' energy: -71.565
flat angles C4'-P-C4' energy: -79.103
flat angles P-C4'-P energy: -61.029
tors. eta vs tors. theta energy: -106.797
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: 3, replica: 10
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -1227.575801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.575801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.620338 (E_RNA)
where:
Base-Base interactions energy: -876.491
where: short stacking energy: -351.753
Base-Backbone interact. energy: 0.517
local terms energy: -353.645689
where:
bonds (distance) C4'-P energy: -64.909
bonds (distance) P-C4' energy: -59.769
flat angles C4'-P-C4' energy: -73.314
flat angles P-C4'-P energy: -55.535
tors. eta vs tors. theta energy: -100.119
Dist. restrs. and SS energy: 2.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -1202.345812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.345812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.170384 (E_RNA)
where:
Base-Base interactions energy: -852.660
where: short stacking energy: -351.524
Base-Backbone interact. energy: -0.559
local terms energy: -349.951514
where:
bonds (distance) C4'-P energy: -59.578
bonds (distance) P-C4' energy: -71.106
flat angles C4'-P-C4' energy: -69.587
flat angles P-C4'-P energy: -39.721
tors. eta vs tors. theta energy: -109.960
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: 5, replica: 6
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -1150.481052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.481052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.199763 (E_RNA)
where:
Base-Base interactions energy: -834.138
where: short stacking energy: -320.923
Base-Backbone interact. energy: -2.028
local terms energy: -316.034206
where:
bonds (distance) C4'-P energy: -47.859
bonds (distance) P-C4' energy: -62.420
flat angles C4'-P-C4' energy: -72.766
flat angles P-C4'-P energy: -42.912
tors. eta vs tors. theta energy: -90.077
Dist. restrs. and SS energy: 1.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -1092.711082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.711082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.168402 (E_RNA)
where:
Base-Base interactions energy: -796.180
where: short stacking energy: -322.750
Base-Backbone interact. energy: -0.775
local terms energy: -297.213510
where:
bonds (distance) C4'-P energy: -49.264
bonds (distance) P-C4' energy: -55.454
flat angles C4'-P-C4' energy: -70.014
flat angles P-C4'-P energy: -39.761
tors. eta vs tors. theta energy: -82.720
Dist. restrs. and SS energy: 1.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -1079.257473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.257473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.330323 (E_RNA)
where:
Base-Base interactions energy: -764.993
where: short stacking energy: -303.498
Base-Backbone interact. energy: 2.409
local terms energy: -319.746122
where:
bonds (distance) C4'-P energy: -51.242
bonds (distance) P-C4' energy: -62.510
flat angles C4'-P-C4' energy: -62.729
flat angles P-C4'-P energy: -49.213
tors. eta vs tors. theta energy: -94.052
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: 8, replica: 4
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -1060.427541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.427541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.605024 (E_RNA)
where:
Base-Base interactions energy: -748.482
where: short stacking energy: -302.697
Base-Backbone interact. energy: 1.176
local terms energy: -316.298329
where:
bonds (distance) C4'-P energy: -53.731
bonds (distance) P-C4' energy: -60.407
flat angles C4'-P-C4' energy: -64.173
flat angles P-C4'-P energy: -53.603
tors. eta vs tors. theta energy: -84.385
Dist. restrs. and SS energy: 3.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -1005.018694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.018694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.510516 (E_RNA)
where:
Base-Base interactions energy: -698.038
where: short stacking energy: -281.011
Base-Backbone interact. energy: 1.412
local terms energy: -313.884358
where:
bonds (distance) C4'-P energy: -51.004
bonds (distance) P-C4' energy: -60.101
flat angles C4'-P-C4' energy: -63.322
flat angles P-C4'-P energy: -51.115
tors. eta vs tors. theta energy: -88.342
Dist. restrs. and SS energy: 5.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -851.771335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.771335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.969700 (E_RNA)
where:
Base-Base interactions energy: -608.013
where: short stacking energy: -233.908
Base-Backbone interact. energy: 1.079
local terms energy: -259.036560
where:
bonds (distance) C4'-P energy: -43.302
bonds (distance) P-C4' energy: -61.469
flat angles C4'-P-C4' energy: -63.127
flat angles P-C4'-P energy: -32.277
tors. eta vs tors. theta energy: -58.861
Dist. restrs. and SS energy: 14.198 (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: 5
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -1306.761292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.761292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.623455 (E_RNA)
where:
Base-Base interactions energy: -917.593
where: short stacking energy: -377.405
Base-Backbone interact. energy: 0.416
local terms energy: -390.446589
where:
bonds (distance) C4'-P energy: -70.188
bonds (distance) P-C4' energy: -68.060
flat angles C4'-P-C4' energy: -79.257
flat angles P-C4'-P energy: -61.166
tors. eta vs tors. theta energy: -111.775
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: 2, replica: 8
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -1274.815672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.815672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.731441 (E_RNA)
where:
Base-Base interactions energy: -893.000
where: short stacking energy: -366.050
Base-Backbone interact. energy: 0.640
local terms energy: -384.312379
where:
bonds (distance) C4'-P energy: -60.074
bonds (distance) P-C4' energy: -67.180
flat angles C4'-P-C4' energy: -79.110
flat angles P-C4'-P energy: -62.459
tors. eta vs tors. theta energy: -115.489
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -1213.196609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.196609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.832092 (E_RNA)
where:
Base-Base interactions energy: -877.346
where: short stacking energy: -353.836
Base-Backbone interact. energy: 0.136
local terms energy: -337.622618
where:
bonds (distance) C4'-P energy: -47.939
bonds (distance) P-C4' energy: -62.719
flat angles C4'-P-C4' energy: -71.889
flat angles P-C4'-P energy: -51.551
tors. eta vs tors. theta energy: -103.526
Dist. restrs. and SS energy: 1.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -1197.326530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.326530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.689815 (E_RNA)
where:
Base-Base interactions energy: -867.151
where: short stacking energy: -350.663
Base-Backbone interact. energy: 0.111
local terms energy: -332.649279
where:
bonds (distance) C4'-P energy: -50.699
bonds (distance) P-C4' energy: -63.964
flat angles C4'-P-C4' energy: -68.718
flat angles P-C4'-P energy: -43.306
tors. eta vs tors. theta energy: -105.962
Dist. restrs. and SS energy: 2.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -1146.492455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.492455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.527546 (E_RNA)
where:
Base-Base interactions energy: -811.947
where: short stacking energy: -333.244
Base-Backbone interact. energy: -0.989
local terms energy: -335.591570
where:
bonds (distance) C4'-P energy: -66.183
bonds (distance) P-C4' energy: -57.849
flat angles C4'-P-C4' energy: -74.952
flat angles P-C4'-P energy: -42.514
tors. eta vs tors. theta energy: -94.094
Dist. restrs. and SS energy: 2.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -1129.126039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.126039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.665941 (E_RNA)
where:
Base-Base interactions energy: -804.899
where: short stacking energy: -325.076
Base-Backbone interact. energy: -0.106
local terms energy: -327.661283
where:
bonds (distance) C4'-P energy: -53.077
bonds (distance) P-C4' energy: -69.953
flat angles C4'-P-C4' energy: -68.488
flat angles P-C4'-P energy: -45.726
tors. eta vs tors. theta energy: -90.416
Dist. restrs. and SS energy: 3.540 (S_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: 117
Temperature: 1.200000
Total energy: -1061.599902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.599902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.357809 (E_RNA)
where:
Base-Base interactions energy: -764.918
where: short stacking energy: -313.259
Base-Backbone interact. energy: -1.399
local terms energy: -297.281167
where:
bonds (distance) C4'-P energy: -57.603
bonds (distance) P-C4' energy: -46.771
flat angles C4'-P-C4' energy: -53.389
flat angles P-C4'-P energy: -50.776
tors. eta vs tors. theta energy: -88.742
Dist. restrs. and SS energy: 1.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -993.871490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.871490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.914615 (E_RNA)
where:
Base-Base interactions energy: -723.087
where: short stacking energy: -265.511
Base-Backbone interact. energy: 0.808
local terms energy: -275.636275
where:
bonds (distance) C4'-P energy: -42.003
bonds (distance) P-C4' energy: -68.661
flat angles C4'-P-C4' energy: -52.868
flat angles P-C4'-P energy: -35.910
tors. eta vs tors. theta energy: -76.194
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: 9, replica: 4
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -981.216220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.216220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.700119 (E_RNA)
where:
Base-Base interactions energy: -722.250
where: short stacking energy: -281.809
Base-Backbone interact. energy: 2.165
local terms energy: -266.615654
where:
bonds (distance) C4'-P energy: -40.628
bonds (distance) P-C4' energy: -56.880
flat angles C4'-P-C4' energy: -64.329
flat angles P-C4'-P energy: -31.797
tors. eta vs tors. theta energy: -72.981
Dist. restrs. and SS energy: 5.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -860.841401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.841401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.229358 (E_RNA)
where:
Base-Base interactions energy: -602.240
where: short stacking energy: -233.376
Base-Backbone interact. energy: -1.588
local terms energy: -268.401325
where:
bonds (distance) C4'-P energy: -58.703
bonds (distance) P-C4' energy: -49.630
flat angles C4'-P-C4' energy: -52.623
flat angles P-C4'-P energy: -44.811
tors. eta vs tors. theta energy: -62.634
Dist. restrs. and SS energy: 11.388 (S_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: 118
Temperature: 0.900000
Total energy: -1289.515809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.515809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.060698 (E_RNA)
where:
Base-Base interactions energy: -905.853
where: short stacking energy: -371.593
Base-Backbone interact. energy: 2.234
local terms energy: -386.441806
where:
bonds (distance) C4'-P energy: -71.069
bonds (distance) P-C4' energy: -72.735
flat angles C4'-P-C4' energy: -75.968
flat angles P-C4'-P energy: -54.698
tors. eta vs tors. theta energy: -111.972
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: 2, replica: 8
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -1287.206485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.206485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.719603 (E_RNA)
where:
Base-Base interactions energy: -896.698
where: short stacking energy: -363.412
Base-Backbone interact. energy: 0.828
local terms energy: -391.849942
where:
bonds (distance) C4'-P energy: -65.238
bonds (distance) P-C4' energy: -74.266
flat angles C4'-P-C4' energy: -80.198
flat angles P-C4'-P energy: -61.679
tors. eta vs tors. theta energy: -110.468
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: 3, replica: 10
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -1214.106612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.106612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.026203 (E_RNA)
where:
Base-Base interactions energy: -869.390
where: short stacking energy: -339.741
Base-Backbone interact. energy: -0.659
local terms energy: -344.977102
where:
bonds (distance) C4'-P energy: -61.090
bonds (distance) P-C4' energy: -56.832
flat angles C4'-P-C4' energy: -74.070
flat angles P-C4'-P energy: -50.594
tors. eta vs tors. theta energy: -102.391
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: 4, replica: 1
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -1212.420729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.420729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.591160 (E_RNA)
where:
Base-Base interactions energy: -867.649
where: short stacking energy: -348.248
Base-Backbone interact. energy: -0.389
local terms energy: -345.552404
where:
bonds (distance) C4'-P energy: -64.353
bonds (distance) P-C4' energy: -54.039
flat angles C4'-P-C4' energy: -70.224
flat angles P-C4'-P energy: -56.237
tors. eta vs tors. theta energy: -100.700
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: 6
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -1137.255709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.255709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.302727 (E_RNA)
where:
Base-Base interactions energy: -837.262
where: short stacking energy: -333.317
Base-Backbone interact. energy: -0.604
local terms energy: -303.436388
where:
bonds (distance) C4'-P energy: -51.844
bonds (distance) P-C4' energy: -42.694
flat angles C4'-P-C4' energy: -68.665
flat angles P-C4'-P energy: -45.769
tors. eta vs tors. theta energy: -94.465
Dist. restrs. and SS energy: 4.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -1117.988144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.988144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.176644 (E_RNA)
where:
Base-Base interactions energy: -804.820
where: short stacking energy: -299.758
Base-Backbone interact. energy: 0.674
local terms energy: -316.030407
where:
bonds (distance) C4'-P energy: -57.207
bonds (distance) P-C4' energy: -61.701
flat angles C4'-P-C4' energy: -58.832
flat angles P-C4'-P energy: -48.435
tors. eta vs tors. theta energy: -89.855
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: 7, replica: 2
=====================================
Write number: 118
Temperature: 1.200000
Total energy: -1071.609172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.609172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.528300 (E_RNA)
where:
Base-Base interactions energy: -788.442
where: short stacking energy: -294.483
Base-Backbone interact. energy: 3.909
local terms energy: -287.994907
where:
bonds (distance) C4'-P energy: -48.586
bonds (distance) P-C4' energy: -50.931
flat angles C4'-P-C4' energy: -68.153
flat angles P-C4'-P energy: -39.440
tors. eta vs tors. theta energy: -80.885
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: 8, replica: 3
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -1005.836163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.836163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.499802 (E_RNA)
where:
Base-Base interactions energy: -708.768
where: short stacking energy: -281.870
Base-Backbone interact. energy: 0.878
local terms energy: -301.610588
where:
bonds (distance) C4'-P energy: -61.240
bonds (distance) P-C4' energy: -53.864
flat angles C4'-P-C4' energy: -62.985
flat angles P-C4'-P energy: -43.615
tors. eta vs tors. theta energy: -79.906
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: 9, replica: 4
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -966.350551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.350551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.159078 (E_RNA)
where:
Base-Base interactions energy: -694.471
where: short stacking energy: -246.459
Base-Backbone interact. energy: 0.343
local terms energy: -277.031594
where:
bonds (distance) C4'-P energy: -59.018
bonds (distance) P-C4' energy: -50.867
flat angles C4'-P-C4' energy: -61.231
flat angles P-C4'-P energy: -45.774
tors. eta vs tors. theta energy: -60.141
Dist. restrs. and SS energy: 4.809 (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: 9
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -879.086822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.086822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.075005 (E_RNA)
where:
Base-Base interactions energy: -618.387
where: short stacking energy: -251.828
Base-Backbone interact. energy: 0.050
local terms energy: -273.737844
where:
bonds (distance) C4'-P energy: -53.686
bonds (distance) P-C4' energy: -58.546
flat angles C4'-P-C4' energy: -62.577
flat angles P-C4'-P energy: -28.246
tors. eta vs tors. theta energy: -70.682
Dist. restrs. and SS energy: 12.988 (S_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: 119
Temperature: 0.900000
Total energy: -1291.564527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.564527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.203134 (E_RNA)
where:
Base-Base interactions energy: -925.698
where: short stacking energy: -371.076
Base-Backbone interact. energy: 0.250
local terms energy: -366.755757
where:
bonds (distance) C4'-P energy: -73.136
bonds (distance) P-C4' energy: -64.997
flat angles C4'-P-C4' energy: -71.100
flat angles P-C4'-P energy: -47.609
tors. eta vs tors. theta energy: -109.914
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: 2, replica: 8
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -1260.350941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.350941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.959009 (E_RNA)
where:
Base-Base interactions energy: -881.458
where: short stacking energy: -356.013
Base-Backbone interact. energy: -2.229
local terms energy: -377.271401
where:
bonds (distance) C4'-P energy: -62.446
bonds (distance) P-C4' energy: -71.736
flat angles C4'-P-C4' energy: -71.236
flat angles P-C4'-P energy: -57.715
tors. eta vs tors. theta energy: -114.139
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: 3, replica: 10
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -1235.173400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.173400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.435643 (E_RNA)
where:
Base-Base interactions energy: -862.233
where: short stacking energy: -350.103
Base-Backbone interact. energy: -0.189
local terms energy: -376.013772
where:
bonds (distance) C4'-P energy: -60.744
bonds (distance) P-C4' energy: -73.925
flat angles C4'-P-C4' energy: -72.201
flat angles P-C4'-P energy: -59.757
tors. eta vs tors. theta energy: -109.388
Dist. restrs. and SS energy: 3.262 (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: 1
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -1202.615633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.615633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.246012 (E_RNA)
where:
Base-Base interactions energy: -861.445
where: short stacking energy: -353.430
Base-Backbone interact. energy: -0.378
local terms energy: -342.423479
where:
bonds (distance) C4'-P energy: -58.760
bonds (distance) P-C4' energy: -50.856
flat angles C4'-P-C4' energy: -68.912
flat angles P-C4'-P energy: -58.781
tors. eta vs tors. theta energy: -105.114
Dist. restrs. and SS energy: 1.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -1179.230239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.230239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.456603 (E_RNA)
where:
Base-Base interactions energy: -831.498
where: short stacking energy: -336.055
Base-Backbone interact. energy: 2.845
local terms energy: -352.803322
where:
bonds (distance) C4'-P energy: -65.941
bonds (distance) P-C4' energy: -60.109
flat angles C4'-P-C4' energy: -75.118
flat angles P-C4'-P energy: -53.892
tors. eta vs tors. theta energy: -97.743
Dist. restrs. and SS energy: 2.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -1150.919880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.919880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.355912 (E_RNA)
where:
Base-Base interactions energy: -841.805
where: short stacking energy: -311.096
Base-Backbone interact. energy: -0.259
local terms energy: -311.291573
where:
bonds (distance) C4'-P energy: -61.020
bonds (distance) P-C4' energy: -48.693
flat angles C4'-P-C4' energy: -62.878
flat angles P-C4'-P energy: -43.598
tors. eta vs tors. theta energy: -95.102
Dist. restrs. and SS energy: 2.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -1073.664857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.664857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.248660 (E_RNA)
where:
Base-Base interactions energy: -783.240
where: short stacking energy: -308.884
Base-Backbone interact. energy: -0.728
local terms energy: -291.281242
where:
bonds (distance) C4'-P energy: -62.024
bonds (distance) P-C4' energy: -54.204
flat angles C4'-P-C4' energy: -56.043
flat angles P-C4'-P energy: -36.649
tors. eta vs tors. theta energy: -82.361
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: 8, replica: 3
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -1019.329439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.329439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.516061 (E_RNA)
where:
Base-Base interactions energy: -749.438
where: short stacking energy: -288.999
Base-Backbone interact. energy: -0.661
local terms energy: -272.417261
where:
bonds (distance) C4'-P energy: -50.168
bonds (distance) P-C4' energy: -43.066
flat angles C4'-P-C4' energy: -61.587
flat angles P-C4'-P energy: -38.280
tors. eta vs tors. theta energy: -79.317
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: 9, replica: 4
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -940.715439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.715439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.895102 (E_RNA)
where:
Base-Base interactions energy: -669.778
where: short stacking energy: -259.827
Base-Backbone interact. energy: -1.773
local terms energy: -275.343965
where:
bonds (distance) C4'-P energy: -56.495
bonds (distance) P-C4' energy: -45.322
flat angles C4'-P-C4' energy: -68.171
flat angles P-C4'-P energy: -43.088
tors. eta vs tors. theta energy: -62.268
Dist. restrs. and SS energy: 6.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -899.298230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.298230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.682981 (E_RNA)
where:
Base-Base interactions energy: -660.237
where: short stacking energy: -241.208
Base-Backbone interact. energy: -0.797
local terms energy: -245.648958
where:
bonds (distance) C4'-P energy: -51.048
bonds (distance) P-C4' energy: -45.295
flat angles C4'-P-C4' energy: -59.443
flat angles P-C4'-P energy: -31.471
tors. eta vs tors. theta energy: -58.392
Dist. restrs. and SS energy: 7.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -1300.042454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.042454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.010190 (E_RNA)
where:
Base-Base interactions energy: -924.428
where: short stacking energy: -374.756
Base-Backbone interact. energy: -1.182
local terms energy: -375.400264
where:
bonds (distance) C4'-P energy: -66.722
bonds (distance) P-C4' energy: -70.400
flat angles C4'-P-C4' energy: -73.838
flat angles P-C4'-P energy: -52.938
tors. eta vs tors. theta energy: -111.503
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -1251.970448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.970448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.507543 (E_RNA)
where:
Base-Base interactions energy: -878.710
where: short stacking energy: -371.544
Base-Backbone interact. energy: -0.112
local terms energy: -374.685542
where:
bonds (distance) C4'-P energy: -67.130
bonds (distance) P-C4' energy: -63.263
flat angles C4'-P-C4' energy: -74.380
flat angles P-C4'-P energy: -52.255
tors. eta vs tors. theta energy: -117.659
Dist. restrs. and SS energy: 1.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -1206.313403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.313403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.746247 (E_RNA)
where:
Base-Base interactions energy: -853.411
where: short stacking energy: -334.996
Base-Backbone interact. energy: -0.473
local terms energy: -354.863042
where:
bonds (distance) C4'-P energy: -66.205
bonds (distance) P-C4' energy: -56.118
flat angles C4'-P-C4' energy: -73.539
flat angles P-C4'-P energy: -63.256
tors. eta vs tors. theta energy: -95.745
Dist. restrs. and SS energy: 2.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -1199.739102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.739102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.607030 (E_RNA)
where:
Base-Base interactions energy: -853.896
where: short stacking energy: -346.022
Base-Backbone interact. energy: 0.290
local terms energy: -347.001140
where:
bonds (distance) C4'-P energy: -57.942
bonds (distance) P-C4' energy: -63.725
flat angles C4'-P-C4' energy: -76.983
flat angles P-C4'-P energy: -47.234
tors. eta vs tors. theta energy: -101.116
Dist. restrs. and SS energy: 0.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 120
Temperature: 1.100000
Total energy: -1145.614536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.614536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.215302 (E_RNA)
where:
Base-Base interactions energy: -821.645
where: short stacking energy: -328.164
Base-Backbone interact. energy: -0.853
local terms energy: -327.717488
where:
bonds (distance) C4'-P energy: -50.872
bonds (distance) P-C4' energy: -57.309
flat angles C4'-P-C4' energy: -72.013
flat angles P-C4'-P energy: -50.798
tors. eta vs tors. theta energy: -96.725
Dist. restrs. and SS energy: 4.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -1148.433443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.433443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.339847 (E_RNA)
where:
Base-Base interactions energy: -836.723
where: short stacking energy: -334.823
Base-Backbone interact. energy: -0.041
local terms energy: -313.575919
where:
bonds (distance) C4'-P energy: -52.823
bonds (distance) P-C4' energy: -48.586
flat angles C4'-P-C4' energy: -66.369
flat angles P-C4'-P energy: -46.030
tors. eta vs tors. theta energy: -99.768
Dist. restrs. and SS energy: 1.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -1079.071274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.071274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.761899 (E_RNA)
where:
Base-Base interactions energy: -773.710
where: short stacking energy: -315.419
Base-Backbone interact. energy: 2.266
local terms energy: -310.317840
where:
bonds (distance) C4'-P energy: -44.824
bonds (distance) P-C4' energy: -57.629
flat angles C4'-P-C4' energy: -70.748
flat angles P-C4'-P energy: -53.014
tors. eta vs tors. theta energy: -84.103
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: 3
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -1021.744197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.744197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.295719 (E_RNA)
where:
Base-Base interactions energy: -728.320
where: short stacking energy: -290.967
Base-Backbone interact. energy: -1.303
local terms energy: -298.672295
where:
bonds (distance) C4'-P energy: -49.087
bonds (distance) P-C4' energy: -70.167
flat angles C4'-P-C4' energy: -66.890
flat angles P-C4'-P energy: -35.602
tors. eta vs tors. theta energy: -76.927
Dist. restrs. and SS energy: 6.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -930.990958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.990958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.069138 (E_RNA)
where:
Base-Base interactions energy: -682.057
where: short stacking energy: -258.579
Base-Backbone interact. energy: -0.972
local terms energy: -255.039509
where:
bonds (distance) C4'-P energy: -50.783
bonds (distance) P-C4' energy: -34.159
flat angles C4'-P-C4' energy: -72.326
flat angles P-C4'-P energy: -27.913
tors. eta vs tors. theta energy: -69.859
Dist. restrs. and SS energy: 7.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -934.823730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.823730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.108657 (E_RNA)
where:
Base-Base interactions energy: -685.251
where: short stacking energy: -247.355
Base-Backbone interact. energy: 1.220
local terms energy: -262.078332
where:
bonds (distance) C4'-P energy: -54.807
bonds (distance) P-C4' energy: -42.385
flat angles C4'-P-C4' energy: -54.923
flat angles P-C4'-P energy: -43.122
tors. eta vs tors. theta energy: -66.842
Dist. restrs. and SS energy: 11.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -1299.588805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.588805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.354245 (E_RNA)
where:
Base-Base interactions energy: -912.784
where: short stacking energy: -384.406
Base-Backbone interact. energy: -0.596
local terms energy: -386.973781
where:
bonds (distance) C4'-P energy: -70.347
bonds (distance) P-C4' energy: -74.660
flat angles C4'-P-C4' energy: -77.998
flat angles P-C4'-P energy: -47.337
tors. eta vs tors. theta energy: -116.632
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: 2, replica: 8
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -1260.889841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.889841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.721810 (E_RNA)
where:
Base-Base interactions energy: -892.174
where: short stacking energy: -364.485
Base-Backbone interact. energy: -0.750
local terms energy: -368.797661
where:
bonds (distance) C4'-P energy: -58.100
bonds (distance) P-C4' energy: -66.481
flat angles C4'-P-C4' energy: -76.775
flat angles P-C4'-P energy: -53.930
tors. eta vs tors. theta energy: -113.511
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: 3, replica: 10
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -1207.653324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.653324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.079435 (E_RNA)
where:
Base-Base interactions energy: -862.648
where: short stacking energy: -334.349
Base-Backbone interact. energy: 3.351
local terms energy: -352.781900
where:
bonds (distance) C4'-P energy: -57.487
bonds (distance) P-C4' energy: -73.279
flat angles C4'-P-C4' energy: -73.284
flat angles P-C4'-P energy: -40.460
tors. eta vs tors. theta energy: -108.271
Dist. restrs. and SS energy: 4.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -1211.679642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.679642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.010587 (E_RNA)
where:
Base-Base interactions energy: -870.198
where: short stacking energy: -364.013
Base-Backbone interact. energy: -0.650
local terms energy: -342.162590
where:
bonds (distance) C4'-P energy: -53.700
bonds (distance) P-C4' energy: -67.516
flat angles C4'-P-C4' energy: -63.075
flat angles P-C4'-P energy: -48.183
tors. eta vs tors. theta energy: -109.689
Dist. restrs. and SS energy: 1.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -1146.222016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.222016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.437194 (E_RNA)
where:
Base-Base interactions energy: -831.856
where: short stacking energy: -335.796
Base-Backbone interact. energy: -1.125
local terms energy: -314.456212
where:
bonds (distance) C4'-P energy: -48.352
bonds (distance) P-C4' energy: -46.292
flat angles C4'-P-C4' energy: -76.724
flat angles P-C4'-P energy: -43.673
tors. eta vs tors. theta energy: -99.415
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: 121
Temperature: 1.150000
Total energy: -1135.474023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.474023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.883424 (E_RNA)
where:
Base-Base interactions energy: -824.905
where: short stacking energy: -319.708
Base-Backbone interact. energy: -0.643
local terms energy: -313.335913
where:
bonds (distance) C4'-P energy: -35.293
bonds (distance) P-C4' energy: -73.513
flat angles C4'-P-C4' energy: -62.143
flat angles P-C4'-P energy: -45.371
tors. eta vs tors. theta energy: -97.015
Dist. restrs. and SS energy: 3.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -1107.283874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.283874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.814775 (E_RNA)
where:
Base-Base interactions energy: -812.543
where: short stacking energy: -340.330
Base-Backbone interact. energy: -0.006
local terms energy: -296.265728
where:
bonds (distance) C4'-P energy: -37.505
bonds (distance) P-C4' energy: -50.530
flat angles C4'-P-C4' energy: -68.824
flat angles P-C4'-P energy: -44.561
tors. eta vs tors. theta energy: -94.846
Dist. restrs. and SS energy: 1.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -1016.399744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.399744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.939800 (E_RNA)
where:
Base-Base interactions energy: -723.856
where: short stacking energy: -293.034
Base-Backbone interact. energy: -1.875
local terms energy: -294.209188
where:
bonds (distance) C4'-P energy: -48.596
bonds (distance) P-C4' energy: -50.180
flat angles C4'-P-C4' energy: -72.976
flat angles P-C4'-P energy: -48.980
tors. eta vs tors. theta energy: -73.477
Dist. restrs. and SS energy: 3.540 (S_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: 121
Temperature: 1.300000
Total energy: -929.794350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.794350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.895309 (E_RNA)
where:
Base-Base interactions energy: -678.008
where: short stacking energy: -272.350
Base-Backbone interact. energy: -0.654
local terms energy: -260.233115
where:
bonds (distance) C4'-P energy: -46.512
bonds (distance) P-C4' energy: -46.175
flat angles C4'-P-C4' energy: -64.530
flat angles P-C4'-P energy: -33.431
tors. eta vs tors. theta energy: -69.584
Dist. restrs. and SS energy: 9.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -919.270030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.270030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.960800 (E_RNA)
where:
Base-Base interactions energy: -656.804
where: short stacking energy: -255.928
Base-Backbone interact. energy: 1.772
local terms energy: -277.097157
where:
bonds (distance) C4'-P energy: -50.307
bonds (distance) P-C4' energy: -54.206
flat angles C4'-P-C4' energy: -61.970
flat angles P-C4'-P energy: -43.182
tors. eta vs tors. theta energy: -67.432
Dist. restrs. and SS energy: 12.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -1300.837484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.837484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.446700 (E_RNA)
where:
Base-Base interactions energy: -912.596
where: short stacking energy: -365.440
Base-Backbone interact. energy: -1.315
local terms energy: -387.535650
where:
bonds (distance) C4'-P energy: -66.446
bonds (distance) P-C4' energy: -70.009
flat angles C4'-P-C4' energy: -74.196
flat angles P-C4'-P energy: -62.241
tors. eta vs tors. theta energy: -114.644
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: 8
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -1283.334883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.334883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.770495 (E_RNA)
where:
Base-Base interactions energy: -909.018
where: short stacking energy: -385.882
Base-Backbone interact. energy: -1.470
local terms energy: -373.282936
where:
bonds (distance) C4'-P energy: -59.975
bonds (distance) P-C4' energy: -62.667
flat angles C4'-P-C4' energy: -72.406
flat angles P-C4'-P energy: -62.796
tors. eta vs tors. theta energy: -115.440
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: 3, replica: 1
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -1229.290101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.290101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.430986 (E_RNA)
where:
Base-Base interactions energy: -862.724
where: short stacking energy: -366.909
Base-Backbone interact. energy: -0.182
local terms energy: -367.525709
where:
bonds (distance) C4'-P energy: -61.707
bonds (distance) P-C4' energy: -67.523
flat angles C4'-P-C4' energy: -75.073
flat angles P-C4'-P energy: -49.054
tors. eta vs tors. theta energy: -114.169
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: 4, replica: 10
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -1195.480626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.480626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.798096 (E_RNA)
where:
Base-Base interactions energy: -857.474
where: short stacking energy: -337.649
Base-Backbone interact. energy: -1.066
local terms energy: -341.258150
where:
bonds (distance) C4'-P energy: -58.872
bonds (distance) P-C4' energy: -58.888
flat angles C4'-P-C4' energy: -68.057
flat angles P-C4'-P energy: -55.408
tors. eta vs tors. theta energy: -100.033
Dist. restrs. and SS energy: 4.317 (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: 7
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -1192.158495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.158495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.882581 (E_RNA)
where:
Base-Base interactions energy: -863.052
where: short stacking energy: -344.284
Base-Backbone interact. energy: -0.617
local terms energy: -329.213892
where:
bonds (distance) C4'-P energy: -59.734
bonds (distance) P-C4' energy: -63.862
flat angles C4'-P-C4' energy: -61.905
flat angles P-C4'-P energy: -43.082
tors. eta vs tors. theta energy: -100.631
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: 6, replica: 6
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -1128.451180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.451180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.310677 (E_RNA)
where:
Base-Base interactions energy: -794.801
where: short stacking energy: -323.460
Base-Backbone interact. energy: -0.619
local terms energy: -336.890787
where:
bonds (distance) C4'-P energy: -57.766
bonds (distance) P-C4' energy: -66.034
flat angles C4'-P-C4' energy: -65.628
flat angles P-C4'-P energy: -46.137
tors. eta vs tors. theta energy: -101.326
Dist. restrs. and SS energy: 3.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -1067.664801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.664801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.834941 (E_RNA)
where:
Base-Base interactions energy: -782.321
where: short stacking energy: -296.224
Base-Backbone interact. energy: 0.960
local terms energy: -288.474665
where:
bonds (distance) C4'-P energy: -65.358
bonds (distance) P-C4' energy: -51.455
flat angles C4'-P-C4' energy: -63.566
flat angles P-C4'-P energy: -33.181
tors. eta vs tors. theta energy: -74.914
Dist. restrs. and SS energy: 2.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -1042.058941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.058941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.384411 (E_RNA)
where:
Base-Base interactions energy: -735.481
where: short stacking energy: -279.245
Base-Backbone interact. energy: -0.411
local terms energy: -310.492309
where:
bonds (distance) C4'-P energy: -60.496
bonds (distance) P-C4' energy: -57.005
flat angles C4'-P-C4' energy: -72.762
flat angles P-C4'-P energy: -39.444
tors. eta vs tors. theta energy: -80.785
Dist. restrs. and SS energy: 4.325 (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: 4
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -932.804243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.804243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.233061 (E_RNA)
where:
Base-Base interactions energy: -667.035
where: short stacking energy: -268.193
Base-Backbone interact. energy: 4.371
local terms energy: -285.569618
where:
bonds (distance) C4'-P energy: -54.525
bonds (distance) P-C4' energy: -60.188
flat angles C4'-P-C4' energy: -50.930
flat angles P-C4'-P energy: -39.254
tors. eta vs tors. theta energy: -80.672
Dist. restrs. and SS energy: 15.429 (S_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: 122
Temperature: 1.350000
Total energy: -920.381674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.381674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.949465 (E_RNA)
where:
Base-Base interactions energy: -654.183
where: short stacking energy: -235.821
Base-Backbone interact. energy: 0.570
local terms energy: -277.336167
where:
bonds (distance) C4'-P energy: -54.586
bonds (distance) P-C4' energy: -58.285
flat angles C4'-P-C4' energy: -61.298
flat angles P-C4'-P energy: -37.534
tors. eta vs tors. theta energy: -65.633
Dist. restrs. and SS energy: 10.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -1274.913554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.913554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.786081 (E_RNA)
where:
Base-Base interactions energy: -910.942
where: short stacking energy: -385.409
Base-Backbone interact. energy: 0.779
local terms energy: -365.622215
where:
bonds (distance) C4'-P energy: -67.775
bonds (distance) P-C4' energy: -57.349
flat angles C4'-P-C4' energy: -70.183
flat angles P-C4'-P energy: -56.918
tors. eta vs tors. theta energy: -113.397
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: 2, replica: 1
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -1254.590750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.590750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.337425 (E_RNA)
where:
Base-Base interactions energy: -879.676
where: short stacking energy: -353.636
Base-Backbone interact. energy: 0.720
local terms energy: -376.381105
where:
bonds (distance) C4'-P energy: -68.999
bonds (distance) P-C4' energy: -64.931
flat angles C4'-P-C4' energy: -72.201
flat angles P-C4'-P energy: -59.312
tors. eta vs tors. theta energy: -110.937
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -1263.462901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.462901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.712294 (E_RNA)
where:
Base-Base interactions energy: -886.449
where: short stacking energy: -366.377
Base-Backbone interact. energy: 0.622
local terms energy: -378.885236
where:
bonds (distance) C4'-P energy: -66.788
bonds (distance) P-C4' energy: -71.765
flat angles C4'-P-C4' energy: -82.103
flat angles P-C4'-P energy: -47.913
tors. eta vs tors. theta energy: -110.317
Dist. restrs. and SS energy: 1.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -1221.524642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.524642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.323481 (E_RNA)
where:
Base-Base interactions energy: -881.733
where: short stacking energy: -359.556
Base-Backbone interact. energy: 0.128
local terms energy: -341.756162
where:
bonds (distance) C4'-P energy: -62.198
bonds (distance) P-C4' energy: -58.149
flat angles C4'-P-C4' energy: -67.749
flat angles P-C4'-P energy: -52.316
tors. eta vs tors. theta energy: -101.344
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -1177.508242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.508242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.009839 (E_RNA)
where:
Base-Base interactions energy: -848.118
where: short stacking energy: -344.022
Base-Backbone interact. energy: 1.530
local terms energy: -334.421246
where:
bonds (distance) C4'-P energy: -66.251
bonds (distance) P-C4' energy: -51.741
flat angles C4'-P-C4' energy: -68.334
flat angles P-C4'-P energy: -46.118
tors. eta vs tors. theta energy: -101.977
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: 6, replica: 2
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -1110.632319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.632319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.999504 (E_RNA)
where:
Base-Base interactions energy: -798.287
where: short stacking energy: -303.407
Base-Backbone interact. energy: -1.805
local terms energy: -312.906608
where:
bonds (distance) C4'-P energy: -50.256
bonds (distance) P-C4' energy: -57.692
flat angles C4'-P-C4' energy: -75.882
flat angles P-C4'-P energy: -47.057
tors. eta vs tors. theta energy: -82.020
Dist. restrs. and SS energy: 2.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -1085.231630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.231630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.073845 (E_RNA)
where:
Base-Base interactions energy: -779.944
where: short stacking energy: -313.455
Base-Backbone interact. energy: 1.733
local terms energy: -308.862850
where:
bonds (distance) C4'-P energy: -54.026
bonds (distance) P-C4' energy: -63.780
flat angles C4'-P-C4' energy: -67.236
flat angles P-C4'-P energy: -37.846
tors. eta vs tors. theta energy: -85.976
Dist. restrs. and SS energy: 1.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -1016.430774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.430774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.812808 (E_RNA)
where:
Base-Base interactions energy: -730.526
where: short stacking energy: -290.053
Base-Backbone interact. energy: -0.293
local terms energy: -288.993552
where:
bonds (distance) C4'-P energy: -35.240
bonds (distance) P-C4' energy: -60.045
flat angles C4'-P-C4' energy: -66.309
flat angles P-C4'-P energy: -46.976
tors. eta vs tors. theta energy: -80.424
Dist. restrs. and SS energy: 3.382 (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: 4
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -969.066155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.066155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.111506 (E_RNA)
where:
Base-Base interactions energy: -719.396
where: short stacking energy: -283.369
Base-Backbone interact. energy: 3.674
local terms energy: -265.879120
where:
bonds (distance) C4'-P energy: -44.263
bonds (distance) P-C4' energy: -55.937
flat angles C4'-P-C4' energy: -58.567
flat angles P-C4'-P energy: -34.974
tors. eta vs tors. theta energy: -72.139
Dist. restrs. and SS energy: 12.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -888.371470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.371470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.602236 (E_RNA)
where:
Base-Base interactions energy: -634.375
where: short stacking energy: -252.340
Base-Backbone interact. energy: -1.160
local terms energy: -264.066742
where:
bonds (distance) C4'-P energy: -51.014
bonds (distance) P-C4' energy: -52.921
flat angles C4'-P-C4' energy: -57.602
flat angles P-C4'-P energy: -37.650
tors. eta vs tors. theta energy: -64.881
Dist. restrs. and SS energy: 11.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -1283.125042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.125042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.980753 (E_RNA)
where:
Base-Base interactions energy: -919.551
where: short stacking energy: -368.246
Base-Backbone interact. energy: -0.084
local terms energy: -364.345258
where:
bonds (distance) C4'-P energy: -61.415
bonds (distance) P-C4' energy: -64.396
flat angles C4'-P-C4' energy: -80.813
flat angles P-C4'-P energy: -51.659
tors. eta vs tors. theta energy: -106.063
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -1251.489385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.489385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.543597 (E_RNA)
where:
Base-Base interactions energy: -884.164
where: short stacking energy: -349.764
Base-Backbone interact. energy: -1.119
local terms energy: -367.261003
where:
bonds (distance) C4'-P energy: -59.849
bonds (distance) P-C4' energy: -62.758
flat angles C4'-P-C4' energy: -72.747
flat angles P-C4'-P energy: -59.814
tors. eta vs tors. theta energy: -112.093
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: 3, replica: 7
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -1242.800276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.800276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.771318 (E_RNA)
where:
Base-Base interactions energy: -866.821
where: short stacking energy: -355.258
Base-Backbone interact. energy: -1.545
local terms energy: -375.405633
where:
bonds (distance) C4'-P energy: -63.505
bonds (distance) P-C4' energy: -66.772
flat angles C4'-P-C4' energy: -74.761
flat angles P-C4'-P energy: -57.389
tors. eta vs tors. theta energy: -112.980
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: 4, replica: 8
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -1238.387698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.387698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.098605 (E_RNA)
where:
Base-Base interactions energy: -865.159
where: short stacking energy: -349.736
Base-Backbone interact. energy: 0.299
local terms energy: -374.238010
where:
bonds (distance) C4'-P energy: -70.054
bonds (distance) P-C4' energy: -67.180
flat angles C4'-P-C4' energy: -82.943
flat angles P-C4'-P energy: -45.903
tors. eta vs tors. theta energy: -108.158
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: 5, replica: 10
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -1175.364773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.364773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.365386 (E_RNA)
where:
Base-Base interactions energy: -834.822
where: short stacking energy: -331.110
Base-Backbone interact. energy: -1.457
local terms energy: -340.086758
where:
bonds (distance) C4'-P energy: -56.095
bonds (distance) P-C4' energy: -56.473
flat angles C4'-P-C4' energy: -72.167
flat angles P-C4'-P energy: -55.273
tors. eta vs tors. theta energy: -100.078
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: 6, replica: 2
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -1113.208692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.208692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.022303 (E_RNA)
where:
Base-Base interactions energy: -799.152
where: short stacking energy: -310.013
Base-Backbone interact. energy: -0.035
local terms energy: -315.835163
where:
bonds (distance) C4'-P energy: -54.978
bonds (distance) P-C4' energy: -59.822
flat angles C4'-P-C4' energy: -64.916
flat angles P-C4'-P energy: -46.147
tors. eta vs tors. theta energy: -89.972
Dist. restrs. and SS energy: 1.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -1077.949142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.949142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.964563 (E_RNA)
where:
Base-Base interactions energy: -773.402
where: short stacking energy: -301.661
Base-Backbone interact. energy: 1.217
local terms energy: -307.779380
where:
bonds (distance) C4'-P energy: -54.076
bonds (distance) P-C4' energy: -60.066
flat angles C4'-P-C4' energy: -63.522
flat angles P-C4'-P energy: -45.296
tors. eta vs tors. theta energy: -84.820
Dist. restrs. and SS energy: 2.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -994.276643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.276643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.674333 (E_RNA)
where:
Base-Base interactions energy: -719.025
where: short stacking energy: -282.616
Base-Backbone interact. energy: 1.157
local terms energy: -280.806719
where:
bonds (distance) C4'-P energy: -55.269
bonds (distance) P-C4' energy: -53.789
flat angles C4'-P-C4' energy: -57.996
flat angles P-C4'-P energy: -49.698
tors. eta vs tors. theta energy: -64.055
Dist. restrs. and SS energy: 4.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 124
Temperature: 1.300000
Total energy: -935.882474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.882474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.574546 (E_RNA)
where:
Base-Base interactions energy: -680.737
where: short stacking energy: -246.073
Base-Backbone interact. energy: 5.377
local terms energy: -266.214096
where:
bonds (distance) C4'-P energy: -49.042
bonds (distance) P-C4' energy: -65.558
flat angles C4'-P-C4' energy: -57.385
flat angles P-C4'-P energy: -26.757
tors. eta vs tors. theta energy: -67.472
Dist. restrs. and SS energy: 5.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -919.479809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.479809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.174640 (E_RNA)
where:
Base-Base interactions energy: -680.140
where: short stacking energy: -255.146
Base-Backbone interact. energy: -1.909
local terms energy: -251.125573
where:
bonds (distance) C4'-P energy: -48.796
bonds (distance) P-C4' energy: -40.350
flat angles C4'-P-C4' energy: -53.743
flat angles P-C4'-P energy: -35.672
tors. eta vs tors. theta energy: -72.565
Dist. restrs. and SS energy: 13.695 (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: 125
Temperature: 0.900000
Total energy: -1281.812394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.812394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.628652 (E_RNA)
where:
Base-Base interactions energy: -908.498
where: short stacking energy: -378.337
Base-Backbone interact. energy: 3.131
local terms energy: -377.261992
where:
bonds (distance) C4'-P energy: -68.291
bonds (distance) P-C4' energy: -65.751
flat angles C4'-P-C4' energy: -77.391
flat angles P-C4'-P energy: -54.410
tors. eta vs tors. theta energy: -111.420
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: 2, replica: 1
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -1240.539298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.539298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.443559 (E_RNA)
where:
Base-Base interactions energy: -877.707
where: short stacking energy: -357.835
Base-Backbone interact. energy: -0.298
local terms energy: -364.438571
where:
bonds (distance) C4'-P energy: -57.867
bonds (distance) P-C4' energy: -72.020
flat angles C4'-P-C4' energy: -77.642
flat angles P-C4'-P energy: -43.925
tors. eta vs tors. theta energy: -112.984
Dist. restrs. and SS energy: 1.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -1223.649876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.649876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.102658 (E_RNA)
where:
Base-Base interactions energy: -864.961
where: short stacking energy: -346.344
Base-Backbone interact. energy: 1.838
local terms energy: -361.979099
where:
bonds (distance) C4'-P energy: -56.057
bonds (distance) P-C4' energy: -72.220
flat angles C4'-P-C4' energy: -74.084
flat angles P-C4'-P energy: -52.415
tors. eta vs tors. theta energy: -107.203
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: 4, replica: 8
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -1223.463604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.463604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.833549 (E_RNA)
where:
Base-Base interactions energy: -867.687
where: short stacking energy: -364.970
Base-Backbone interact. energy: -1.272
local terms energy: -355.874863
where:
bonds (distance) C4'-P energy: -58.170
bonds (distance) P-C4' energy: -62.817
flat angles C4'-P-C4' energy: -78.457
flat angles P-C4'-P energy: -47.318
tors. eta vs tors. theta energy: -109.112
Dist. restrs. and SS energy: 1.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -1169.087390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.087390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.470809 (E_RNA)
where:
Base-Base interactions energy: -834.841
where: short stacking energy: -323.632
Base-Backbone interact. energy: 1.742
local terms energy: -338.371393
where:
bonds (distance) C4'-P energy: -67.001
bonds (distance) P-C4' energy: -61.705
flat angles C4'-P-C4' energy: -67.345
flat angles P-C4'-P energy: -38.027
tors. eta vs tors. theta energy: -104.293
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: 6, replica: 6
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -1097.524873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.524873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.389564 (E_RNA)
where:
Base-Base interactions energy: -781.220
where: short stacking energy: -312.926
Base-Backbone interact. energy: 0.935
local terms energy: -319.104062
where:
bonds (distance) C4'-P energy: -65.568
bonds (distance) P-C4' energy: -60.752
flat angles C4'-P-C4' energy: -63.729
flat angles P-C4'-P energy: -44.748
tors. eta vs tors. theta energy: -84.307
Dist. restrs. and SS energy: 1.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -1093.190256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.190256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.662735 (E_RNA)
where:
Base-Base interactions energy: -789.470
where: short stacking energy: -303.653
Base-Backbone interact. energy: -0.257
local terms energy: -306.935959
where:
bonds (distance) C4'-P energy: -47.114
bonds (distance) P-C4' energy: -62.674
flat angles C4'-P-C4' energy: -71.088
flat angles P-C4'-P energy: -38.537
tors. eta vs tors. theta energy: -87.523
Dist. restrs. and SS energy: 3.472 (S_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: 125
Temperature: 1.250000
Total energy: -1014.749653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.749653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.073023 (E_RNA)
where:
Base-Base interactions energy: -718.912
where: short stacking energy: -271.394
Base-Backbone interact. energy: -1.451
local terms energy: -301.709751
where:
bonds (distance) C4'-P energy: -63.557
bonds (distance) P-C4' energy: -62.656
flat angles C4'-P-C4' energy: -61.714
flat angles P-C4'-P energy: -45.129
tors. eta vs tors. theta energy: -68.653
Dist. restrs. and SS energy: 7.323 (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: 4
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -910.255277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.255277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.082575 (E_RNA)
where:
Base-Base interactions energy: -667.895
where: short stacking energy: -262.673
Base-Backbone interact. energy: 8.070
local terms energy: -263.257868
where:
bonds (distance) C4'-P energy: -38.268
bonds (distance) P-C4' energy: -58.065
flat angles C4'-P-C4' energy: -61.736
flat angles P-C4'-P energy: -38.177
tors. eta vs tors. theta energy: -67.011
Dist. restrs. and SS energy: 12.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -932.122439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.122439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.709894 (E_RNA)
where:
Base-Base interactions energy: -687.710
where: short stacking energy: -275.019
Base-Backbone interact. energy: -1.761
local terms energy: -253.238406
where:
bonds (distance) C4'-P energy: -46.904
bonds (distance) P-C4' energy: -60.740
flat angles C4'-P-C4' energy: -39.125
flat angles P-C4'-P energy: -31.076
tors. eta vs tors. theta energy: -75.394
Dist. restrs. and SS energy: 10.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -1266.083933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.083933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.402600 (E_RNA)
where:
Base-Base interactions energy: -888.651
where: short stacking energy: -373.766
Base-Backbone interact. energy: 0.569
local terms energy: -379.320284
where:
bonds (distance) C4'-P energy: -67.269
bonds (distance) P-C4' energy: -73.587
flat angles C4'-P-C4' energy: -73.278
flat angles P-C4'-P energy: -52.509
tors. eta vs tors. theta energy: -112.677
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: 2, replica: 5
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -1264.080818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.080818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.616111 (E_RNA)
where:
Base-Base interactions energy: -902.655
where: short stacking energy: -386.064
Base-Backbone interact. energy: -0.892
local terms energy: -362.069118
where:
bonds (distance) C4'-P energy: -56.676
bonds (distance) P-C4' energy: -64.619
flat angles C4'-P-C4' energy: -74.700
flat angles P-C4'-P energy: -54.891
tors. eta vs tors. theta energy: -111.182
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: 3, replica: 7
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -1260.019046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.019046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.752571 (E_RNA)
where:
Base-Base interactions energy: -879.724
where: short stacking energy: -353.120
Base-Backbone interact. energy: -1.190
local terms energy: -379.837856
where:
bonds (distance) C4'-P energy: -80.079
bonds (distance) P-C4' energy: -69.712
flat angles C4'-P-C4' energy: -68.657
flat angles P-C4'-P energy: -52.636
tors. eta vs tors. theta energy: -108.755
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -1234.318835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.318835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.068858 (E_RNA)
where:
Base-Base interactions energy: -863.599
where: short stacking energy: -355.553
Base-Backbone interact. energy: 1.158
local terms energy: -372.627135
where:
bonds (distance) C4'-P energy: -61.611
bonds (distance) P-C4' energy: -67.188
flat angles C4'-P-C4' energy: -77.232
flat angles P-C4'-P energy: -54.945
tors. eta vs tors. theta energy: -111.651
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: 5, replica: 6
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -1110.698315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.698315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.370421 (E_RNA)
where:
Base-Base interactions energy: -811.755
where: short stacking energy: -316.107
Base-Backbone interact. energy: 2.962
local terms energy: -303.576997
where:
bonds (distance) C4'-P energy: -51.130
bonds (distance) P-C4' energy: -48.197
flat angles C4'-P-C4' energy: -81.922
flat angles P-C4'-P energy: -43.093
tors. eta vs tors. theta energy: -79.236
Dist. restrs. and SS energy: 1.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -1116.232076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.232076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.159032 (E_RNA)
where:
Base-Base interactions energy: -789.542
where: short stacking energy: -326.372
Base-Backbone interact. energy: 2.538
local terms energy: -332.154812
where:
bonds (distance) C4'-P energy: -65.390
bonds (distance) P-C4' energy: -68.253
flat angles C4'-P-C4' energy: -62.478
flat angles P-C4'-P energy: -41.915
tors. eta vs tors. theta energy: -94.119
Dist. restrs. and SS energy: 2.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -1109.444221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.444221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.822210 (E_RNA)
where:
Base-Base interactions energy: -799.385
where: short stacking energy: -316.837
Base-Backbone interact. energy: 2.242
local terms energy: -314.679496
where:
bonds (distance) C4'-P energy: -60.657
bonds (distance) P-C4' energy: -62.735
flat angles C4'-P-C4' energy: -57.705
flat angles P-C4'-P energy: -43.771
tors. eta vs tors. theta energy: -89.812
Dist. restrs. and SS energy: 2.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -1009.385563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.385563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.948795 (E_RNA)
where:
Base-Base interactions energy: -725.712
where: short stacking energy: -277.487
Base-Backbone interact. energy: -2.022
local terms energy: -289.215414
where:
bonds (distance) C4'-P energy: -46.661
bonds (distance) P-C4' energy: -48.428
flat angles C4'-P-C4' energy: -62.536
flat angles P-C4'-P energy: -49.566
tors. eta vs tors. theta energy: -82.024
Dist. restrs. and SS energy: 7.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -960.664046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.664046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.894172 (E_RNA)
where:
Base-Base interactions energy: -695.593
where: short stacking energy: -263.539
Base-Backbone interact. energy: -2.268
local terms energy: -273.033086
where:
bonds (distance) C4'-P energy: -57.902
bonds (distance) P-C4' energy: -56.570
flat angles C4'-P-C4' energy: -66.839
flat angles P-C4'-P energy: -27.128
tors. eta vs tors. theta energy: -64.594
Dist. restrs. and SS energy: 10.230 (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: 4
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -868.957281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.957281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.011075 (E_RNA)
where:
Base-Base interactions energy: -622.860
where: short stacking energy: -228.515
Base-Backbone interact. energy: -0.424
local terms energy: -262.727171
where:
bonds (distance) C4'-P energy: -63.757
bonds (distance) P-C4' energy: -40.392
flat angles C4'-P-C4' energy: -62.335
flat angles P-C4'-P energy: -33.270
tors. eta vs tors. theta energy: -62.973
Dist. restrs. and SS energy: 17.054 (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: 1
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -1281.550381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.550381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.149256 (E_RNA)
where:
Base-Base interactions energy: -902.279
where: short stacking energy: -370.093
Base-Backbone interact. energy: -0.860
local terms energy: -379.010877
where:
bonds (distance) C4'-P energy: -77.262
bonds (distance) P-C4' energy: -66.125
flat angles C4'-P-C4' energy: -74.893
flat angles P-C4'-P energy: -53.186
tors. eta vs tors. theta energy: -107.545
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: 2, replica: 7
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -1273.365743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.365743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.631332 (E_RNA)
where:
Base-Base interactions energy: -900.584
where: short stacking energy: -365.662
Base-Backbone interact. energy: -0.821
local terms energy: -373.227028
where:
bonds (distance) C4'-P energy: -64.919
bonds (distance) P-C4' energy: -66.954
flat angles C4'-P-C4' energy: -75.172
flat angles P-C4'-P energy: -53.170
tors. eta vs tors. theta energy: -113.011
Dist. restrs. and SS energy: 1.266 (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: 5
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -1239.031042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.031042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.902536 (E_RNA)
where:
Base-Base interactions energy: -877.218
where: short stacking energy: -373.842
Base-Backbone interact. energy: -0.674
local terms energy: -362.010451
where:
bonds (distance) C4'-P energy: -60.671
bonds (distance) P-C4' energy: -66.451
flat angles C4'-P-C4' energy: -82.100
flat angles P-C4'-P energy: -43.250
tors. eta vs tors. theta energy: -109.538
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: 4, replica: 8
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -1200.810949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.810949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.146344 (E_RNA)
where:
Base-Base interactions energy: -849.515
where: short stacking energy: -362.988
Base-Backbone interact. energy: -3.372
local terms energy: -349.259408
where:
bonds (distance) C4'-P energy: -58.014
bonds (distance) P-C4' energy: -55.221
flat angles C4'-P-C4' energy: -74.949
flat angles P-C4'-P energy: -49.796
tors. eta vs tors. theta energy: -111.280
Dist. restrs. and SS energy: 1.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -1140.041242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.041242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.704647 (E_RNA)
where:
Base-Base interactions energy: -828.491
where: short stacking energy: -321.049
Base-Backbone interact. energy: -0.521
local terms energy: -313.692894
where:
bonds (distance) C4'-P energy: -52.125
bonds (distance) P-C4' energy: -50.980
flat angles C4'-P-C4' energy: -70.890
flat angles P-C4'-P energy: -53.402
tors. eta vs tors. theta energy: -86.295
Dist. restrs. and SS energy: 2.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -1104.942239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.942239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.708344 (E_RNA)
where:
Base-Base interactions energy: -800.026
where: short stacking energy: -299.516
Base-Backbone interact. energy: 0.443
local terms energy: -307.125360
where:
bonds (distance) C4'-P energy: -51.495
bonds (distance) P-C4' energy: -63.350
flat angles C4'-P-C4' energy: -71.399
flat angles P-C4'-P energy: -40.051
tors. eta vs tors. theta energy: -80.830
Dist. restrs. and SS energy: 1.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -1078.414636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.414636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.007587 (E_RNA)
where:
Base-Base interactions energy: -771.334
where: short stacking energy: -283.472
Base-Backbone interact. energy: 5.516
local terms energy: -314.189721
where:
bonds (distance) C4'-P energy: -58.711
bonds (distance) P-C4' energy: -65.577
flat angles C4'-P-C4' energy: -64.290
flat angles P-C4'-P energy: -47.276
tors. eta vs tors. theta energy: -78.336
Dist. restrs. and SS energy: 1.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -984.008305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.008305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.688069 (E_RNA)
where:
Base-Base interactions energy: -698.527
where: short stacking energy: -278.099
Base-Backbone interact. energy: 2.359
local terms energy: -296.520269
where:
bonds (distance) C4'-P energy: -50.130
bonds (distance) P-C4' energy: -61.715
flat angles C4'-P-C4' energy: -61.338
flat angles P-C4'-P energy: -39.044
tors. eta vs tors. theta energy: -84.294
Dist. restrs. and SS energy: 8.680 (S_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: 127
Temperature: 1.300000
Total energy: -987.229299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.229299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.260110 (E_RNA)
where:
Base-Base interactions energy: -708.442
where: short stacking energy: -265.671
Base-Backbone interact. energy: -0.743
local terms energy: -282.075140
where:
bonds (distance) C4'-P energy: -63.989
bonds (distance) P-C4' energy: -51.407
flat angles C4'-P-C4' energy: -52.298
flat angles P-C4'-P energy: -53.526
tors. eta vs tors. theta energy: -60.856
Dist. restrs. and SS energy: 4.031 (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: 4
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -888.055169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.055169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.847550 (E_RNA)
where:
Base-Base interactions energy: -634.723
where: short stacking energy: -240.038
Base-Backbone interact. energy: -1.241
local terms energy: -266.883695
where:
bonds (distance) C4'-P energy: -47.167
bonds (distance) P-C4' energy: -50.721
flat angles C4'-P-C4' energy: -61.678
flat angles P-C4'-P energy: -39.361
tors. eta vs tors. theta energy: -67.957
Dist. restrs. and SS energy: 14.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -1290.756264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.756264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.282346 (E_RNA)
where:
Base-Base interactions energy: -900.604
where: short stacking energy: -372.720
Base-Backbone interact. energy: -0.513
local terms energy: -391.165598
where:
bonds (distance) C4'-P energy: -69.091
bonds (distance) P-C4' energy: -76.916
flat angles C4'-P-C4' energy: -77.775
flat angles P-C4'-P energy: -54.284
tors. eta vs tors. theta energy: -113.099
Dist. restrs. and SS energy: 1.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -1283.492498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.492498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.888561 (E_RNA)
where:
Base-Base interactions energy: -901.490
where: short stacking energy: -373.638
Base-Backbone interact. energy: -1.237
local terms energy: -382.316687
where:
bonds (distance) C4'-P energy: -60.433
bonds (distance) P-C4' energy: -66.802
flat angles C4'-P-C4' energy: -80.923
flat angles P-C4'-P energy: -58.481
tors. eta vs tors. theta energy: -115.677
Dist. restrs. and SS energy: 1.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -1237.906337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.906337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.945318 (E_RNA)
where:
Base-Base interactions energy: -882.746
where: short stacking energy: -370.495
Base-Backbone interact. energy: -1.019
local terms energy: -355.180687
where:
bonds (distance) C4'-P energy: -55.563
bonds (distance) P-C4' energy: -51.760
flat angles C4'-P-C4' energy: -74.258
flat angles P-C4'-P energy: -59.334
tors. eta vs tors. theta energy: -114.265
Dist. restrs. and SS energy: 1.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -1202.647116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.647116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.270088 (E_RNA)
where:
Base-Base interactions energy: -848.977
where: short stacking energy: -362.028
Base-Backbone interact. energy: -0.151
local terms energy: -355.142388
where:
bonds (distance) C4'-P energy: -54.944
bonds (distance) P-C4' energy: -66.944
flat angles C4'-P-C4' energy: -76.771
flat angles P-C4'-P energy: -42.105
tors. eta vs tors. theta energy: -114.379
Dist. restrs. and SS energy: 1.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -1175.021344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.021344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.617395 (E_RNA)
where:
Base-Base interactions energy: -842.605
where: short stacking energy: -335.355
Base-Backbone interact. energy: -2.701
local terms energy: -330.311769
where:
bonds (distance) C4'-P energy: -64.288
bonds (distance) P-C4' energy: -59.478
flat angles C4'-P-C4' energy: -62.935
flat angles P-C4'-P energy: -45.646
tors. eta vs tors. theta energy: -97.964
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: 6, replica: 6
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -1088.075593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.075593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.314627 (E_RNA)
where:
Base-Base interactions energy: -800.977
where: short stacking energy: -303.372
Base-Backbone interact. energy: -0.984
local terms energy: -289.353558
where:
bonds (distance) C4'-P energy: -59.860
bonds (distance) P-C4' energy: -46.450
flat angles C4'-P-C4' energy: -62.373
flat angles P-C4'-P energy: -34.972
tors. eta vs tors. theta energy: -85.699
Dist. restrs. and SS energy: 3.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -1073.840562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.840562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.262865 (E_RNA)
where:
Base-Base interactions energy: -756.294
where: short stacking energy: -294.356
Base-Backbone interact. energy: -0.790
local terms energy: -318.178356
where:
bonds (distance) C4'-P energy: -61.302
bonds (distance) P-C4' energy: -66.646
flat angles C4'-P-C4' energy: -65.977
flat angles P-C4'-P energy: -45.478
tors. eta vs tors. theta energy: -78.776
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: 8, replica: 9
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -979.632884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.632884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.852180 (E_RNA)
where:
Base-Base interactions energy: -699.174
where: short stacking energy: -254.877
Base-Backbone interact. energy: -0.770
local terms energy: -286.907416
where:
bonds (distance) C4'-P energy: -60.461
bonds (distance) P-C4' energy: -47.914
flat angles C4'-P-C4' energy: -60.828
flat angles P-C4'-P energy: -37.561
tors. eta vs tors. theta energy: -80.143
Dist. restrs. and SS energy: 7.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -954.211394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.211394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.876729 (E_RNA)
where:
Base-Base interactions energy: -692.433
where: short stacking energy: -259.423
Base-Backbone interact. energy: -1.451
local terms energy: -266.992481
where:
bonds (distance) C4'-P energy: -53.861
bonds (distance) P-C4' energy: -48.578
flat angles C4'-P-C4' energy: -59.537
flat angles P-C4'-P energy: -37.940
tors. eta vs tors. theta energy: -67.076
Dist. restrs. and SS energy: 6.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -885.518030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.518030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.055685 (E_RNA)
where:
Base-Base interactions energy: -660.616
where: short stacking energy: -251.551
Base-Backbone interact. energy: -0.817
local terms energy: -232.488118
where:
bonds (distance) C4'-P energy: -40.642
bonds (distance) P-C4' energy: -34.383
flat angles C4'-P-C4' energy: -57.088
flat angles P-C4'-P energy: -37.358
tors. eta vs tors. theta energy: -63.017
Dist. restrs. and SS energy: 7.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -1296.283430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.283430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.088444 (E_RNA)
where:
Base-Base interactions energy: -896.780
where: short stacking energy: -369.237
Base-Backbone interact. energy: -1.044
local terms energy: -399.265038
where:
bonds (distance) C4'-P energy: -76.468
bonds (distance) P-C4' energy: -73.599
flat angles C4'-P-C4' energy: -83.550
flat angles P-C4'-P energy: -52.406
tors. eta vs tors. theta energy: -113.242
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -1284.004036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.004036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.402434 (E_RNA)
where:
Base-Base interactions energy: -897.560
where: short stacking energy: -375.289
Base-Backbone interact. energy: -1.180
local terms energy: -385.661863
where:
bonds (distance) C4'-P energy: -71.745
bonds (distance) P-C4' energy: -73.394
flat angles C4'-P-C4' energy: -75.142
flat angles P-C4'-P energy: -50.086
tors. eta vs tors. theta energy: -115.295
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: 3, replica: 5
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -1267.530827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.530827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.151394 (E_RNA)
where:
Base-Base interactions energy: -893.344
where: short stacking energy: -372.052
Base-Backbone interact. energy: -0.001
local terms energy: -374.806052
where:
bonds (distance) C4'-P energy: -72.225
bonds (distance) P-C4' energy: -63.825
flat angles C4'-P-C4' energy: -74.673
flat angles P-C4'-P energy: -55.952
tors. eta vs tors. theta energy: -108.132
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: 4, replica: 8
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -1219.450938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.450938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.667960 (E_RNA)
where:
Base-Base interactions energy: -860.910
where: short stacking energy: -348.567
Base-Backbone interact. energy: -1.094
local terms energy: -358.663958
where:
bonds (distance) C4'-P energy: -67.434
bonds (distance) P-C4' energy: -60.064
flat angles C4'-P-C4' energy: -67.821
flat angles P-C4'-P energy: -47.512
tors. eta vs tors. theta energy: -115.832
Dist. restrs. and SS energy: 1.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -1185.997286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.997286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.101235 (E_RNA)
where:
Base-Base interactions energy: -864.511
where: short stacking energy: -345.626
Base-Backbone interact. energy: -0.633
local terms energy: -321.957271
where:
bonds (distance) C4'-P energy: -47.785
bonds (distance) P-C4' energy: -59.803
flat angles C4'-P-C4' energy: -73.691
flat angles P-C4'-P energy: -41.319
tors. eta vs tors. theta energy: -99.359
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: 6, replica: 6
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -1077.066000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.066000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.413906 (E_RNA)
where:
Base-Base interactions energy: -774.243
where: short stacking energy: -302.875
Base-Backbone interact. energy: -0.118
local terms energy: -305.052133
where:
bonds (distance) C4'-P energy: -42.238
bonds (distance) P-C4' energy: -64.840
flat angles C4'-P-C4' energy: -69.915
flat angles P-C4'-P energy: -48.882
tors. eta vs tors. theta energy: -79.177
Dist. restrs. and SS energy: 2.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -1051.512892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.512892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.140323 (E_RNA)
where:
Base-Base interactions energy: -754.827
where: short stacking energy: -286.349
Base-Backbone interact. energy: 0.316
local terms energy: -298.629923
where:
bonds (distance) C4'-P energy: -60.267
bonds (distance) P-C4' energy: -52.611
flat angles C4'-P-C4' energy: -68.211
flat angles P-C4'-P energy: -40.501
tors. eta vs tors. theta energy: -77.040
Dist. restrs. and SS energy: 1.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -988.846086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.846086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.542529 (E_RNA)
where:
Base-Base interactions energy: -715.458
where: short stacking energy: -281.273
Base-Backbone interact. energy: 1.052
local terms energy: -277.136799
where:
bonds (distance) C4'-P energy: -49.472
bonds (distance) P-C4' energy: -55.399
flat angles C4'-P-C4' energy: -55.778
flat angles P-C4'-P energy: -34.027
tors. eta vs tors. theta energy: -82.461
Dist. restrs. and SS energy: 2.696 (S_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: 129
Temperature: 1.300000
Total energy: -950.095419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.095419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.403973 (E_RNA)
where:
Base-Base interactions energy: -673.186
where: short stacking energy: -247.325
Base-Backbone interact. energy: 1.575
local terms energy: -286.792451
where:
bonds (distance) C4'-P energy: -59.507
bonds (distance) P-C4' energy: -65.526
flat angles C4'-P-C4' energy: -47.725
flat angles P-C4'-P energy: -43.510
tors. eta vs tors. theta energy: -70.525
Dist. restrs. and SS energy: 8.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -886.945033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.945033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.266997 (E_RNA)
where:
Base-Base interactions energy: -636.648
where: short stacking energy: -262.640
Base-Backbone interact. energy: -1.140
local terms energy: -266.478200
where:
bonds (distance) C4'-P energy: -52.249
bonds (distance) P-C4' energy: -50.276
flat angles C4'-P-C4' energy: -59.761
flat angles P-C4'-P energy: -32.004
tors. eta vs tors. theta energy: -72.189
Dist. restrs. and SS energy: 17.322 (S_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: 130
Temperature: 0.900000
Total energy: -1310.690762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.690762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.069015 (E_RNA)
where:
Base-Base interactions energy: -925.215
where: short stacking energy: -392.811
Base-Backbone interact. energy: 1.419
local terms energy: -387.273240
where:
bonds (distance) C4'-P energy: -60.448
bonds (distance) P-C4' energy: -73.490
flat angles C4'-P-C4' energy: -81.740
flat angles P-C4'-P energy: -53.859
tors. eta vs tors. theta energy: -117.737
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: 1
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -1276.363947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.363947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.788301 (E_RNA)
where:
Base-Base interactions energy: -892.982
where: short stacking energy: -366.906
Base-Backbone interact. energy: -0.070
local terms energy: -383.735736
where:
bonds (distance) C4'-P energy: -69.558
bonds (distance) P-C4' energy: -64.092
flat angles C4'-P-C4' energy: -76.293
flat angles P-C4'-P energy: -56.355
tors. eta vs tors. theta energy: -117.436
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: 3, replica: 5
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -1249.777087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.777087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.734629 (E_RNA)
where:
Base-Base interactions energy: -885.130
where: short stacking energy: -363.417
Base-Backbone interact. energy: 0.405
local terms energy: -366.010008
where:
bonds (distance) C4'-P energy: -59.708
bonds (distance) P-C4' energy: -70.921
flat angles C4'-P-C4' energy: -77.948
flat angles P-C4'-P energy: -43.280
tors. eta vs tors. theta energy: -114.153
Dist. restrs. and SS energy: 0.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -1223.669211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.669211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.342682 (E_RNA)
where:
Base-Base interactions energy: -863.892
where: short stacking energy: -358.600
Base-Backbone interact. energy: 1.098
local terms energy: -361.548619
where:
bonds (distance) C4'-P energy: -65.661
bonds (distance) P-C4' energy: -64.040
flat angles C4'-P-C4' energy: -70.057
flat angles P-C4'-P energy: -58.181
tors. eta vs tors. theta energy: -103.611
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: 5, replica: 6
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -1126.172605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.172605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.088217 (E_RNA)
where:
Base-Base interactions energy: -793.468
where: short stacking energy: -320.821
Base-Backbone interact. energy: 0.360
local terms energy: -334.979942
where:
bonds (distance) C4'-P energy: -63.487
bonds (distance) P-C4' energy: -62.773
flat angles C4'-P-C4' energy: -71.671
flat angles P-C4'-P energy: -45.367
tors. eta vs tors. theta energy: -91.682
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: 6, replica: 10
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -1111.259079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.259079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.177340 (E_RNA)
where:
Base-Base interactions energy: -788.420
where: short stacking energy: -302.165
Base-Backbone interact. energy: -2.920
local terms energy: -322.837720
where:
bonds (distance) C4'-P energy: -48.723
bonds (distance) P-C4' energy: -61.424
flat angles C4'-P-C4' energy: -70.056
flat angles P-C4'-P energy: -49.761
tors. eta vs tors. theta energy: -92.874
Dist. restrs. and SS energy: 2.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -1069.953240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.953240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.760205 (E_RNA)
where:
Base-Base interactions energy: -754.821
where: short stacking energy: -308.085
Base-Backbone interact. energy: -0.419
local terms energy: -317.519876
where:
bonds (distance) C4'-P energy: -48.877
bonds (distance) P-C4' energy: -65.713
flat angles C4'-P-C4' energy: -70.690
flat angles P-C4'-P energy: -46.052
tors. eta vs tors. theta energy: -86.188
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: 8, replica: 9
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -973.333415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.333415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.076340 (E_RNA)
where:
Base-Base interactions energy: -708.508
where: short stacking energy: -277.417
Base-Backbone interact. energy: -0.061
local terms energy: -272.507102
where:
bonds (distance) C4'-P energy: -57.018
bonds (distance) P-C4' energy: -50.926
flat angles C4'-P-C4' energy: -60.336
flat angles P-C4'-P energy: -30.143
tors. eta vs tors. theta energy: -74.083
Dist. restrs. and SS energy: 7.743 (S_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: 130
Temperature: 1.300000
Total energy: -958.985247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.985247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.660326 (E_RNA)
where:
Base-Base interactions energy: -697.139
where: short stacking energy: -267.841
Base-Backbone interact. energy: -0.429
local terms energy: -269.091787
where:
bonds (distance) C4'-P energy: -45.417
bonds (distance) P-C4' energy: -57.425
flat angles C4'-P-C4' energy: -56.255
flat angles P-C4'-P energy: -42.569
tors. eta vs tors. theta energy: -67.426
Dist. restrs. and SS energy: 7.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -868.396524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.396524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.507719 (E_RNA)
where:
Base-Base interactions energy: -620.634
where: short stacking energy: -219.533
Base-Backbone interact. energy: 0.902
local terms energy: -255.775897
where:
bonds (distance) C4'-P energy: -44.466
bonds (distance) P-C4' energy: -59.809
flat angles C4'-P-C4' energy: -63.882
flat angles P-C4'-P energy: -27.397
tors. eta vs tors. theta energy: -60.222
Dist. restrs. and SS energy: 7.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -1283.555233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.555233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.398515 (E_RNA)
where:
Base-Base interactions energy: -897.214
where: short stacking energy: -377.360
Base-Backbone interact. energy: -0.637
local terms energy: -386.547315
where:
bonds (distance) C4'-P energy: -70.840
bonds (distance) P-C4' energy: -65.217
flat angles C4'-P-C4' energy: -78.927
flat angles P-C4'-P energy: -58.963
tors. eta vs tors. theta energy: -112.600
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -1289.644502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.644502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.446314 (E_RNA)
where:
Base-Base interactions energy: -902.222
where: short stacking energy: -373.665
Base-Backbone interact. energy: -0.297
local terms energy: -387.927519
where:
bonds (distance) C4'-P energy: -71.756
bonds (distance) P-C4' energy: -69.793
flat angles C4'-P-C4' energy: -80.664
flat angles P-C4'-P energy: -52.424
tors. eta vs tors. theta energy: -113.291
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: 3, replica: 5
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -1261.786112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.786112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.887921 (E_RNA)
where:
Base-Base interactions energy: -895.031
where: short stacking energy: -359.351
Base-Backbone interact. energy: -0.824
local terms energy: -367.032850
where:
bonds (distance) C4'-P energy: -57.529
bonds (distance) P-C4' energy: -66.990
flat angles C4'-P-C4' energy: -80.441
flat angles P-C4'-P energy: -52.151
tors. eta vs tors. theta energy: -109.922
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: 4, replica: 8
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -1233.347305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.347305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.172638 (E_RNA)
where:
Base-Base interactions energy: -867.712
where: short stacking energy: -354.708
Base-Backbone interact. energy: -0.533
local terms energy: -365.926959
where:
bonds (distance) C4'-P energy: -65.835
bonds (distance) P-C4' energy: -60.695
flat angles C4'-P-C4' energy: -76.915
flat angles P-C4'-P energy: -47.575
tors. eta vs tors. theta energy: -114.907
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: 5, replica: 6
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -1116.965863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.965863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.498336 (E_RNA)
where:
Base-Base interactions energy: -821.073
where: short stacking energy: -318.695
Base-Backbone interact. energy: -2.936
local terms energy: -294.489067
where:
bonds (distance) C4'-P energy: -41.241
bonds (distance) P-C4' energy: -57.391
flat angles C4'-P-C4' energy: -71.042
flat angles P-C4'-P energy: -40.832
tors. eta vs tors. theta energy: -83.982
Dist. restrs. and SS energy: 1.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -1080.260025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.260025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.657977 (E_RNA)
where:
Base-Base interactions energy: -774.435
where: short stacking energy: -301.557
Base-Backbone interact. energy: -1.107
local terms energy: -306.115541
where:
bonds (distance) C4'-P energy: -67.413
bonds (distance) P-C4' energy: -52.176
flat angles C4'-P-C4' energy: -63.833
flat angles P-C4'-P energy: -44.803
tors. eta vs tors. theta energy: -77.891
Dist. restrs. and SS energy: 1.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -1076.544743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.544743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.400017 (E_RNA)
where:
Base-Base interactions energy: -795.962
where: short stacking energy: -313.316
Base-Backbone interact. energy: 4.516
local terms energy: -290.954442
where:
bonds (distance) C4'-P energy: -50.626
bonds (distance) P-C4' energy: -53.470
flat angles C4'-P-C4' energy: -65.958
flat angles P-C4'-P energy: -37.857
tors. eta vs tors. theta energy: -83.043
Dist. restrs. and SS energy: 5.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -985.282167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.282167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.628356 (E_RNA)
where:
Base-Base interactions energy: -703.320
where: short stacking energy: -266.815
Base-Backbone interact. energy: -0.825
local terms energy: -286.482890
where:
bonds (distance) C4'-P energy: -59.105
bonds (distance) P-C4' energy: -50.868
flat angles C4'-P-C4' energy: -60.555
flat angles P-C4'-P energy: -50.966
tors. eta vs tors. theta energy: -64.990
Dist. restrs. and SS energy: 5.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -909.735905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.735905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.512899 (E_RNA)
where:
Base-Base interactions energy: -646.873
where: short stacking energy: -254.228
Base-Backbone interact. energy: 0.207
local terms energy: -269.846319
where:
bonds (distance) C4'-P energy: -43.865
bonds (distance) P-C4' energy: -61.125
flat angles C4'-P-C4' energy: -55.180
flat angles P-C4'-P energy: -38.547
tors. eta vs tors. theta energy: -71.129
Dist. restrs. and SS energy: 6.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -862.372628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.372628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.958169 (E_RNA)
where:
Base-Base interactions energy: -613.373
where: short stacking energy: -238.999
Base-Backbone interact. energy: -2.130
local terms energy: -257.455005
where:
bonds (distance) C4'-P energy: -49.041
bonds (distance) P-C4' energy: -60.898
flat angles C4'-P-C4' energy: -53.016
flat angles P-C4'-P energy: -32.946
tors. eta vs tors. theta energy: -61.554
Dist. restrs. and SS energy: 10.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -1283.982493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.982493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.492340 (E_RNA)
where:
Base-Base interactions energy: -907.741
where: short stacking energy: -379.574
Base-Backbone interact. energy: -2.219
local terms energy: -374.532113
where:
bonds (distance) C4'-P energy: -61.620
bonds (distance) P-C4' energy: -66.871
flat angles C4'-P-C4' energy: -79.536
flat angles P-C4'-P energy: -53.887
tors. eta vs tors. theta energy: -112.618
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: 2, replica: 1
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -1263.596642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.596642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.528635 (E_RNA)
where:
Base-Base interactions energy: -895.428
where: short stacking energy: -374.751
Base-Backbone interact. energy: -0.293
local terms energy: -368.807814
where:
bonds (distance) C4'-P energy: -63.788
bonds (distance) P-C4' energy: -58.070
flat angles C4'-P-C4' energy: -73.402
flat angles P-C4'-P energy: -58.720
tors. eta vs tors. theta energy: -114.828
Dist. restrs. and SS energy: 0.932 (S_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: 132
Temperature: 1.000000
Total energy: -1264.998841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.998841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.232026 (E_RNA)
where:
Base-Base interactions energy: -893.007
where: short stacking energy: -352.091
Base-Backbone interact. energy: 0.978
local terms energy: -375.203265
where:
bonds (distance) C4'-P energy: -64.995
bonds (distance) P-C4' energy: -71.203
flat angles C4'-P-C4' energy: -69.439
flat angles P-C4'-P energy: -59.741
tors. eta vs tors. theta energy: -109.825
Dist. restrs. and SS energy: 2.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -1220.858904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.858904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.519216 (E_RNA)
where:
Base-Base interactions energy: -865.786
where: short stacking energy: -336.654
Base-Backbone interact. energy: -1.182
local terms energy: -354.551277
where:
bonds (distance) C4'-P energy: -56.150
bonds (distance) P-C4' energy: -68.399
flat angles C4'-P-C4' energy: -73.117
flat angles P-C4'-P energy: -55.542
tors. eta vs tors. theta energy: -101.343
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: 5, replica: 2
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -1125.581865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.581865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.292488 (E_RNA)
where:
Base-Base interactions energy: -794.246
where: short stacking energy: -311.548
Base-Backbone interact. energy: -0.873
local terms energy: -331.173818
where:
bonds (distance) C4'-P energy: -60.407
bonds (distance) P-C4' energy: -65.024
flat angles C4'-P-C4' energy: -61.891
flat angles P-C4'-P energy: -57.079
tors. eta vs tors. theta energy: -86.773
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: 6, replica: 6
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -1111.553915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.553915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.796944 (E_RNA)
where:
Base-Base interactions energy: -793.223
where: short stacking energy: -316.543
Base-Backbone interact. energy: -2.738
local terms energy: -316.835787
where:
bonds (distance) C4'-P energy: -49.332
bonds (distance) P-C4' energy: -71.287
flat angles C4'-P-C4' energy: -63.497
flat angles P-C4'-P energy: -38.767
tors. eta vs tors. theta energy: -93.953
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: 7, replica: 3
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -1037.984512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.984512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.958304 (E_RNA)
where:
Base-Base interactions energy: -748.760
where: short stacking energy: -289.970
Base-Backbone interact. energy: -1.783
local terms energy: -291.415684
where:
bonds (distance) C4'-P energy: -42.453
bonds (distance) P-C4' energy: -57.737
flat angles C4'-P-C4' energy: -62.458
flat angles P-C4'-P energy: -52.357
tors. eta vs tors. theta energy: -76.412
Dist. restrs. and SS energy: 3.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -1057.828868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.828868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.047778 (E_RNA)
where:
Base-Base interactions energy: -775.712
where: short stacking energy: -296.863
Base-Backbone interact. energy: 3.278
local terms energy: -288.613750
where:
bonds (distance) C4'-P energy: -52.380
bonds (distance) P-C4' energy: -52.340
flat angles C4'-P-C4' energy: -58.809
flat angles P-C4'-P energy: -42.490
tors. eta vs tors. theta energy: -82.595
Dist. restrs. and SS energy: 3.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -968.955106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.955106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.267753 (E_RNA)
where:
Base-Base interactions energy: -690.422
where: short stacking energy: -269.120
Base-Backbone interact. energy: 0.043
local terms energy: -285.888521
where:
bonds (distance) C4'-P energy: -52.068
bonds (distance) P-C4' energy: -60.217
flat angles C4'-P-C4' energy: -67.971
flat angles P-C4'-P energy: -31.915
tors. eta vs tors. theta energy: -73.717
Dist. restrs. and SS energy: 7.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -853.528209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.528209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.431740 (E_RNA)
where:
Base-Base interactions energy: -617.698
where: short stacking energy: -242.967
Base-Backbone interact. energy: 1.209
local terms energy: -251.942266
where:
bonds (distance) C4'-P energy: -46.565
bonds (distance) P-C4' energy: -49.790
flat angles C4'-P-C4' energy: -69.139
flat angles P-C4'-P energy: -34.979
tors. eta vs tors. theta energy: -51.468
Dist. restrs. and SS energy: 14.904 (S_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: 133
Temperature: 0.900000
Total energy: -1281.522070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.522070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.220300 (E_RNA)
where:
Base-Base interactions energy: -901.187
where: short stacking energy: -365.567
Base-Backbone interact. energy: -1.233
local terms energy: -379.800478
where:
bonds (distance) C4'-P energy: -61.265
bonds (distance) P-C4' energy: -76.396
flat angles C4'-P-C4' energy: -74.209
flat angles P-C4'-P energy: -57.973
tors. eta vs tors. theta energy: -109.958
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: 2, replica: 8
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -1278.648136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.648136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.477477 (E_RNA)
where:
Base-Base interactions energy: -906.618
where: short stacking energy: -371.313
Base-Backbone interact. energy: 4.724
local terms energy: -377.583897
where:
bonds (distance) C4'-P energy: -63.501
bonds (distance) P-C4' energy: -68.455
flat angles C4'-P-C4' energy: -74.976
flat angles P-C4'-P energy: -54.703
tors. eta vs tors. theta energy: -115.949
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: 3, replica: 1
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -1232.709277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.709277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.855812 (E_RNA)
where:
Base-Base interactions energy: -861.989
where: short stacking energy: -336.296
Base-Backbone interact. energy: -2.565
local terms energy: -370.301801
where:
bonds (distance) C4'-P energy: -69.579
bonds (distance) P-C4' energy: -64.275
flat angles C4'-P-C4' energy: -71.532
flat angles P-C4'-P energy: -58.737
tors. eta vs tors. theta energy: -106.179
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: 4, replica: 5
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -1219.934308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.934308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.050937 (E_RNA)
where:
Base-Base interactions energy: -860.656
where: short stacking energy: -345.534
Base-Backbone interact. energy: -3.133
local terms energy: -357.261731
where:
bonds (distance) C4'-P energy: -72.658
bonds (distance) P-C4' energy: -56.369
flat angles C4'-P-C4' energy: -77.447
flat angles P-C4'-P energy: -48.925
tors. eta vs tors. theta energy: -101.864
Dist. restrs. and SS energy: 1.117 (S_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: 133
Temperature: 1.100000
Total energy: -1126.428033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.428033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.927631 (E_RNA)
where:
Base-Base interactions energy: -816.268
where: short stacking energy: -331.798
Base-Backbone interact. energy: 0.977
local terms energy: -312.637151
where:
bonds (distance) C4'-P energy: -54.264
bonds (distance) P-C4' energy: -61.618
flat angles C4'-P-C4' energy: -68.845
flat angles P-C4'-P energy: -40.178
tors. eta vs tors. theta energy: -87.733
Dist. restrs. and SS energy: 1.500 (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: 6
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -1089.512728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.512728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.183489 (E_RNA)
where:
Base-Base interactions energy: -767.830
where: short stacking energy: -298.152
Base-Backbone interact. energy: -1.538
local terms energy: -322.814888
where:
bonds (distance) C4'-P energy: -60.550
bonds (distance) P-C4' energy: -56.808
flat angles C4'-P-C4' energy: -73.051
flat angles P-C4'-P energy: -41.227
tors. eta vs tors. theta energy: -91.179
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: 7, replica: 3
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -1055.922747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.922747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.858729 (E_RNA)
where:
Base-Base interactions energy: -748.884
where: short stacking energy: -294.550
Base-Backbone interact. energy: 1.711
local terms energy: -311.686057
where:
bonds (distance) C4'-P energy: -64.573
bonds (distance) P-C4' energy: -53.199
flat angles C4'-P-C4' energy: -74.399
flat angles P-C4'-P energy: -32.426
tors. eta vs tors. theta energy: -87.090
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: 8, replica: 10
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -1065.395002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.395002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.913327 (E_RNA)
where:
Base-Base interactions energy: -764.374
where: short stacking energy: -317.439
Base-Backbone interact. energy: -2.927
local terms energy: -300.612169
where:
bonds (distance) C4'-P energy: -44.418
bonds (distance) P-C4' energy: -55.598
flat angles C4'-P-C4' energy: -66.801
flat angles P-C4'-P energy: -45.966
tors. eta vs tors. theta energy: -87.830
Dist. restrs. and SS energy: 2.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -965.711846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.711846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.569960 (E_RNA)
where:
Base-Base interactions energy: -711.914
where: short stacking energy: -278.221
Base-Backbone interact. energy: -0.395
local terms energy: -264.261325
where:
bonds (distance) C4'-P energy: -43.100
bonds (distance) P-C4' energy: -59.384
flat angles C4'-P-C4' energy: -54.817
flat angles P-C4'-P energy: -32.938
tors. eta vs tors. theta energy: -74.023
Dist. restrs. and SS energy: 10.858 (S_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: 133
Temperature: 1.350000
Total energy: -837.796428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.796428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.238679 (E_RNA)
where:
Base-Base interactions energy: -622.427
where: short stacking energy: -237.411
Base-Backbone interact. energy: 4.244
local terms energy: -235.055753
where:
bonds (distance) C4'-P energy: -55.262
bonds (distance) P-C4' energy: -45.303
flat angles C4'-P-C4' energy: -59.903
flat angles P-C4'-P energy: -31.637
tors. eta vs tors. theta energy: -42.951
Dist. restrs. and SS energy: 15.442 (S_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: 134
Temperature: 0.900000
Total energy: -1294.838898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.838898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.668281 (E_RNA)
where:
Base-Base interactions energy: -923.508
where: short stacking energy: -382.998
Base-Backbone interact. energy: 1.118
local terms energy: -373.277793
where:
bonds (distance) C4'-P energy: -65.770
bonds (distance) P-C4' energy: -74.499
flat angles C4'-P-C4' energy: -79.107
flat angles P-C4'-P energy: -42.981
tors. eta vs tors. theta energy: -110.921
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: 2, replica: 7
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -1267.031048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.031048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.508928 (E_RNA)
where:
Base-Base interactions energy: -887.733
where: short stacking energy: -365.739
Base-Backbone interact. energy: -0.666
local terms energy: -379.109486
where:
bonds (distance) C4'-P energy: -71.747
bonds (distance) P-C4' energy: -54.900
flat angles C4'-P-C4' energy: -87.173
flat angles P-C4'-P energy: -54.982
tors. eta vs tors. theta energy: -110.308
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: 3, replica: 5
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -1252.904675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.904675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.987716 (E_RNA)
where:
Base-Base interactions energy: -877.388
where: short stacking energy: -358.814
Base-Backbone interact. energy: -1.351
local terms energy: -375.248691
where:
bonds (distance) C4'-P energy: -67.732
bonds (distance) P-C4' energy: -71.929
flat angles C4'-P-C4' energy: -77.670
flat angles P-C4'-P energy: -54.002
tors. eta vs tors. theta energy: -103.915
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: 4, replica: 1
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -1223.416693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.416693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.986453 (E_RNA)
where:
Base-Base interactions energy: -869.176
where: short stacking energy: -342.225
Base-Backbone interact. energy: -0.828
local terms energy: -353.982908
where:
bonds (distance) C4'-P energy: -54.114
bonds (distance) P-C4' energy: -57.824
flat angles C4'-P-C4' energy: -72.477
flat angles P-C4'-P energy: -61.886
tors. eta vs tors. theta energy: -107.682
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: 5, replica: 6
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -1117.385899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.385899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.181254 (E_RNA)
where:
Base-Base interactions energy: -794.733
where: short stacking energy: -309.366
Base-Backbone interact. energy: 3.285
local terms energy: -328.733378
where:
bonds (distance) C4'-P energy: -55.268
bonds (distance) P-C4' energy: -66.450
flat angles C4'-P-C4' energy: -77.354
flat angles P-C4'-P energy: -49.556
tors. eta vs tors. theta energy: -80.106
Dist. restrs. and SS energy: 2.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -1112.416615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.416615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.857327 (E_RNA)
where:
Base-Base interactions energy: -787.053
where: short stacking energy: -326.294
Base-Backbone interact. energy: -1.000
local terms energy: -324.804883
where:
bonds (distance) C4'-P energy: -49.443
bonds (distance) P-C4' energy: -72.049
flat angles C4'-P-C4' energy: -74.558
flat angles P-C4'-P energy: -33.903
tors. eta vs tors. theta energy: -94.851
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -1083.455567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.455567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.270053 (E_RNA)
where:
Base-Base interactions energy: -775.054
where: short stacking energy: -301.714
Base-Backbone interact. energy: 2.837
local terms energy: -314.053166
where:
bonds (distance) C4'-P energy: -58.045
bonds (distance) P-C4' energy: -58.940
flat angles C4'-P-C4' energy: -68.428
flat angles P-C4'-P energy: -42.663
tors. eta vs tors. theta energy: -85.977
Dist. restrs. and SS energy: 2.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -979.942023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.942023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.854726 (E_RNA)
where:
Base-Base interactions energy: -703.448
where: short stacking energy: -276.584
Base-Backbone interact. energy: 2.735
local terms energy: -282.140990
where:
bonds (distance) C4'-P energy: -50.281
bonds (distance) P-C4' energy: -63.185
flat angles C4'-P-C4' energy: -56.294
flat angles P-C4'-P energy: -35.829
tors. eta vs tors. theta energy: -76.551
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: 9, replica: 9
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -980.820691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.820691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.588219 (E_RNA)
where:
Base-Base interactions energy: -711.768
where: short stacking energy: -272.940
Base-Backbone interact. energy: -0.174
local terms energy: -276.646293
where:
bonds (distance) C4'-P energy: -61.507
bonds (distance) P-C4' energy: -54.546
flat angles C4'-P-C4' energy: -59.846
flat angles P-C4'-P energy: -24.689
tors. eta vs tors. theta energy: -76.058
Dist. restrs. and SS energy: 7.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -799.944097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.944097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.280753 (E_RNA)
where:
Base-Base interactions energy: -554.819
where: short stacking energy: -207.715
Base-Backbone interact. energy: -2.386
local terms energy: -260.075539
where:
bonds (distance) C4'-P energy: -54.425
bonds (distance) P-C4' energy: -57.686
flat angles C4'-P-C4' energy: -58.161
flat angles P-C4'-P energy: -35.521
tors. eta vs tors. theta energy: -54.283
Dist. restrs. and SS energy: 17.337 (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: 8
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -1299.177533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.177533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.294036 (E_RNA)
where:
Base-Base interactions energy: -906.249
where: short stacking energy: -379.333
Base-Backbone interact. energy: -0.405
local terms energy: -393.639194
where:
bonds (distance) C4'-P energy: -66.553
bonds (distance) P-C4' energy: -70.650
flat angles C4'-P-C4' energy: -81.065
flat angles P-C4'-P energy: -59.617
tors. eta vs tors. theta energy: -115.754
Dist. restrs. and SS energy: 1.117 (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: 7
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -1264.485581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.485581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.595198 (E_RNA)
where:
Base-Base interactions energy: -904.427
where: short stacking energy: -377.680
Base-Backbone interact. energy: -1.246
local terms energy: -359.922188
where:
bonds (distance) C4'-P energy: -60.900
bonds (distance) P-C4' energy: -65.541
flat angles C4'-P-C4' energy: -69.251
flat angles P-C4'-P energy: -52.965
tors. eta vs tors. theta energy: -111.266
Dist. restrs. and SS energy: 1.110 (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: 5
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -1225.202805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.202805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.346116 (E_RNA)
where:
Base-Base interactions energy: -864.264
where: short stacking energy: -348.094
Base-Backbone interact. energy: -0.837
local terms energy: -361.245730
where:
bonds (distance) C4'-P energy: -64.955
bonds (distance) P-C4' energy: -66.642
flat angles C4'-P-C4' energy: -73.991
flat angles P-C4'-P energy: -52.071
tors. eta vs tors. theta energy: -103.587
Dist. restrs. and SS energy: 1.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -1192.840124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.840124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.667739 (E_RNA)
where:
Base-Base interactions energy: -845.787
where: short stacking energy: -349.322
Base-Backbone interact. energy: -0.219
local terms energy: -347.661283
where:
bonds (distance) C4'-P energy: -62.648
bonds (distance) P-C4' energy: -63.005
flat angles C4'-P-C4' energy: -67.346
flat angles P-C4'-P energy: -52.252
tors. eta vs tors. theta energy: -102.411
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -1144.871096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.871096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.257639 (E_RNA)
where:
Base-Base interactions energy: -806.760
where: short stacking energy: -313.133
Base-Backbone interact. energy: -2.947
local terms energy: -337.550230
where:
bonds (distance) C4'-P energy: -53.467
bonds (distance) P-C4' energy: -69.770
flat angles C4'-P-C4' energy: -73.275
flat angles P-C4'-P energy: -37.463
tors. eta vs tors. theta energy: -103.575
Dist. restrs. and SS energy: 2.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -1134.647293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.647293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.746646 (E_RNA)
where:
Base-Base interactions energy: -795.569
where: short stacking energy: -309.663
Base-Backbone interact. energy: 0.758
local terms energy: -341.935642
where:
bonds (distance) C4'-P energy: -54.691
bonds (distance) P-C4' energy: -68.009
flat angles C4'-P-C4' energy: -74.455
flat angles P-C4'-P energy: -48.309
tors. eta vs tors. theta energy: -96.472
Dist. restrs. and SS energy: 2.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -1094.543895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.543895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.436046 (E_RNA)
where:
Base-Base interactions energy: -781.267
where: short stacking energy: -307.116
Base-Backbone interact. energy: -0.490
local terms energy: -314.679489
where:
bonds (distance) C4'-P energy: -59.265
bonds (distance) P-C4' energy: -67.345
flat angles C4'-P-C4' energy: -66.919
flat angles P-C4'-P energy: -38.568
tors. eta vs tors. theta energy: -82.582
Dist. restrs. and SS energy: 1.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -982.872208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.872208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.187605 (E_RNA)
where:
Base-Base interactions energy: -699.910
where: short stacking energy: -268.215
Base-Backbone interact. energy: -0.135
local terms energy: -288.142756
where:
bonds (distance) C4'-P energy: -55.026
bonds (distance) P-C4' energy: -54.147
flat angles C4'-P-C4' energy: -67.504
flat angles P-C4'-P energy: -42.898
tors. eta vs tors. theta energy: -68.567
Dist. restrs. and SS energy: 5.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -984.182925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.182925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.464034 (E_RNA)
where:
Base-Base interactions energy: -697.002
where: short stacking energy: -263.677
Base-Backbone interact. energy: -0.732
local terms energy: -292.730201
where:
bonds (distance) C4'-P energy: -50.894
bonds (distance) P-C4' energy: -64.171
flat angles C4'-P-C4' energy: -61.514
flat angles P-C4'-P energy: -44.482
tors. eta vs tors. theta energy: -71.669
Dist. restrs. and SS energy: 6.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -834.223852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.223852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.643977 (E_RNA)
where:
Base-Base interactions energy: -581.796
where: short stacking energy: -222.020
Base-Backbone interact. energy: 0.195
local terms energy: -264.043268
where:
bonds (distance) C4'-P energy: -50.023
bonds (distance) P-C4' energy: -65.426
flat angles C4'-P-C4' energy: -47.719
flat angles P-C4'-P energy: -41.590
tors. eta vs tors. theta energy: -59.285
Dist. restrs. and SS energy: 11.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -1286.590247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.590247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.983685 (E_RNA)
where:
Base-Base interactions energy: -907.091
where: short stacking energy: -380.298
Base-Backbone interact. energy: 1.025
local terms energy: -381.917396
where:
bonds (distance) C4'-P energy: -64.766
bonds (distance) P-C4' energy: -72.636
flat angles C4'-P-C4' energy: -75.971
flat angles P-C4'-P energy: -55.181
tors. eta vs tors. theta energy: -113.363
Dist. restrs. and SS energy: 1.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -1272.511229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.511229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.549686 (E_RNA)
where:
Base-Base interactions energy: -902.977
where: short stacking energy: -379.691
Base-Backbone interact. energy: -0.597
local terms energy: -369.975051
where:
bonds (distance) C4'-P energy: -63.525
bonds (distance) P-C4' energy: -63.938
flat angles C4'-P-C4' energy: -79.142
flat angles P-C4'-P energy: -49.247
tors. eta vs tors. theta energy: -114.122
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: 3, replica: 5
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -1222.817134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.817134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.468171 (E_RNA)
where:
Base-Base interactions energy: -854.636
where: short stacking energy: -345.467
Base-Backbone interact. energy: 2.516
local terms energy: -371.348228
where:
bonds (distance) C4'-P energy: -63.026
bonds (distance) P-C4' energy: -74.100
flat angles C4'-P-C4' energy: -78.204
flat angles P-C4'-P energy: -54.089
tors. eta vs tors. theta energy: -101.930
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: 1
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -1209.635416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.635416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.912015 (E_RNA)
where:
Base-Base interactions energy: -847.429
where: short stacking energy: -353.014
Base-Backbone interact. energy: -1.693
local terms energy: -361.790337
where:
bonds (distance) C4'-P energy: -61.456
bonds (distance) P-C4' energy: -58.200
flat angles C4'-P-C4' energy: -78.604
flat angles P-C4'-P energy: -59.592
tors. eta vs tors. theta energy: -103.939
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: 5, replica: 6
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -1157.152597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.152597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.004144 (E_RNA)
where:
Base-Base interactions energy: -817.856
where: short stacking energy: -333.130
Base-Backbone interact. energy: 0.906
local terms energy: -343.054394
where:
bonds (distance) C4'-P energy: -65.481
bonds (distance) P-C4' energy: -61.184
flat angles C4'-P-C4' energy: -61.592
flat angles P-C4'-P energy: -52.546
tors. eta vs tors. theta energy: -102.252
Dist. restrs. and SS energy: 2.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -1113.456287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.456287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.528196 (E_RNA)
where:
Base-Base interactions energy: -777.210
where: short stacking energy: -305.812
Base-Backbone interact. energy: 5.214
local terms energy: -343.531772
where:
bonds (distance) C4'-P energy: -60.337
bonds (distance) P-C4' energy: -65.174
flat angles C4'-P-C4' energy: -68.739
flat angles P-C4'-P energy: -57.378
tors. eta vs tors. theta energy: -91.904
Dist. restrs. and SS energy: 2.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -1125.625363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.625363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.932562 (E_RNA)
where:
Base-Base interactions energy: -808.155
where: short stacking energy: -302.617
Base-Backbone interact. energy: -1.405
local terms energy: -317.372330
where:
bonds (distance) C4'-P energy: -51.832
bonds (distance) P-C4' energy: -57.858
flat angles C4'-P-C4' energy: -65.272
flat angles P-C4'-P energy: -49.829
tors. eta vs tors. theta energy: -92.581
Dist. restrs. and SS energy: 1.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -979.133246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.133246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.970775 (E_RNA)
where:
Base-Base interactions energy: -697.625
where: short stacking energy: -254.023
Base-Backbone interact. energy: -1.305
local terms energy: -286.041459
where:
bonds (distance) C4'-P energy: -57.865
bonds (distance) P-C4' energy: -55.660
flat angles C4'-P-C4' energy: -70.537
flat angles P-C4'-P energy: -39.117
tors. eta vs tors. theta energy: -62.864
Dist. restrs. and SS energy: 5.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -936.487967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.487967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.695078 (E_RNA)
where:
Base-Base interactions energy: -679.002
where: short stacking energy: -259.701
Base-Backbone interact. energy: 6.006
local terms energy: -271.699380
where:
bonds (distance) C4'-P energy: -54.459
bonds (distance) P-C4' energy: -51.023
flat angles C4'-P-C4' energy: -57.872
flat angles P-C4'-P energy: -40.202
tors. eta vs tors. theta energy: -68.143
Dist. restrs. and SS energy: 8.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -854.720683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.720683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.738435 (E_RNA)
where:
Base-Base interactions energy: -615.628
where: short stacking energy: -238.538
Base-Backbone interact. energy: -0.841
local terms energy: -252.269164
where:
bonds (distance) C4'-P energy: -41.020
bonds (distance) P-C4' energy: -62.127
flat angles C4'-P-C4' energy: -45.834
flat angles P-C4'-P energy: -44.908
tors. eta vs tors. theta energy: -58.381
Dist. restrs. and SS energy: 14.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -1298.150794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.150794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.796912 (E_RNA)
where:
Base-Base interactions energy: -919.659
where: short stacking energy: -386.576
Base-Backbone interact. energy: -0.853
local terms energy: -378.284736
where:
bonds (distance) C4'-P energy: -65.103
bonds (distance) P-C4' energy: -64.433
flat angles C4'-P-C4' energy: -80.433
flat angles P-C4'-P energy: -57.576
tors. eta vs tors. theta energy: -110.739
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: 2, replica: 8
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -1276.399337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.399337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.060931 (E_RNA)
where:
Base-Base interactions energy: -915.865
where: short stacking energy: -369.465
Base-Backbone interact. energy: -0.550
local terms energy: -360.646391
where:
bonds (distance) C4'-P energy: -56.462
bonds (distance) P-C4' energy: -55.865
flat angles C4'-P-C4' energy: -79.484
flat angles P-C4'-P energy: -58.341
tors. eta vs tors. theta energy: -110.494
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: 3, replica: 5
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -1235.916705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.916705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.840692 (E_RNA)
where:
Base-Base interactions energy: -878.437
where: short stacking energy: -359.694
Base-Backbone interact. energy: 0.519
local terms energy: -358.922626
where:
bonds (distance) C4'-P energy: -60.457
bonds (distance) P-C4' energy: -56.520
flat angles C4'-P-C4' energy: -75.915
flat angles P-C4'-P energy: -59.096
tors. eta vs tors. theta energy: -106.934
Dist. restrs. and SS energy: 0.924 (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: 6
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -1174.715542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.715542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.517199 (E_RNA)
where:
Base-Base interactions energy: -828.440
where: short stacking energy: -321.873
Base-Backbone interact. energy: -1.083
local terms energy: -345.994248
where:
bonds (distance) C4'-P energy: -52.870
bonds (distance) P-C4' energy: -65.711
flat angles C4'-P-C4' energy: -67.009
flat angles P-C4'-P energy: -56.723
tors. eta vs tors. theta energy: -103.681
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: 5, replica: 1
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -1180.955324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.955324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.271077 (E_RNA)
where:
Base-Base interactions energy: -830.353
where: short stacking energy: -340.650
Base-Backbone interact. energy: -0.725
local terms energy: -351.193340
where:
bonds (distance) C4'-P energy: -60.866
bonds (distance) P-C4' energy: -60.849
flat angles C4'-P-C4' energy: -71.235
flat angles P-C4'-P energy: -50.131
tors. eta vs tors. theta energy: -108.113
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: 6, replica: 2
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -1112.683875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.683875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.663757 (E_RNA)
where:
Base-Base interactions energy: -779.735
where: short stacking energy: -308.752
Base-Backbone interact. energy: 1.524
local terms energy: -335.452027
where:
bonds (distance) C4'-P energy: -69.006
bonds (distance) P-C4' energy: -56.114
flat angles C4'-P-C4' energy: -70.669
flat angles P-C4'-P energy: -52.870
tors. eta vs tors. theta energy: -86.792
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: 10
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -1109.230448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.230448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.302243 (E_RNA)
where:
Base-Base interactions energy: -785.137
where: short stacking energy: -328.639
Base-Backbone interact. energy: -0.758
local terms energy: -325.407741
where:
bonds (distance) C4'-P energy: -47.622
bonds (distance) P-C4' energy: -66.783
flat angles C4'-P-C4' energy: -70.868
flat angles P-C4'-P energy: -42.595
tors. eta vs tors. theta energy: -97.540
Dist. restrs. and SS energy: 2.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -995.534988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.534988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.195782 (E_RNA)
where:
Base-Base interactions energy: -706.907
where: short stacking energy: -266.290
Base-Backbone interact. energy: -2.061
local terms energy: -295.227960
where:
bonds (distance) C4'-P energy: -57.454
bonds (distance) P-C4' energy: -50.513
flat angles C4'-P-C4' energy: -65.445
flat angles P-C4'-P energy: -47.232
tors. eta vs tors. theta energy: -74.585
Dist. restrs. and SS energy: 8.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -972.000792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.000792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.686653 (E_RNA)
where:
Base-Base interactions energy: -684.974
where: short stacking energy: -258.754
Base-Backbone interact. energy: -1.305
local terms energy: -296.407572
where:
bonds (distance) C4'-P energy: -59.063
bonds (distance) P-C4' energy: -43.218
flat angles C4'-P-C4' energy: -71.210
flat angles P-C4'-P energy: -46.698
tors. eta vs tors. theta energy: -76.219
Dist. restrs. and SS energy: 10.686 (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: 4
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -857.626147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.626147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.843549 (E_RNA)
where:
Base-Base interactions energy: -628.471
where: short stacking energy: -227.117
Base-Backbone interact. energy: 8.125
local terms energy: -246.497917
where:
bonds (distance) C4'-P energy: -46.673
bonds (distance) P-C4' energy: -56.967
flat angles C4'-P-C4' energy: -56.413
flat angles P-C4'-P energy: -28.738
tors. eta vs tors. theta energy: -57.707
Dist. restrs. and SS energy: 9.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -1309.940643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.940643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.861138 (E_RNA)
where:
Base-Base interactions energy: -908.892
where: short stacking energy: -372.879
Base-Backbone interact. energy: -0.527
local terms energy: -401.441931
where:
bonds (distance) C4'-P energy: -66.687
bonds (distance) P-C4' energy: -75.436
flat angles C4'-P-C4' energy: -83.152
flat angles P-C4'-P energy: -59.504
tors. eta vs tors. theta energy: -116.664
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: 2, replica: 7
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -1279.326880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.326880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.872903 (E_RNA)
where:
Base-Base interactions energy: -905.763
where: short stacking energy: -378.019
Base-Backbone interact. energy: 0.024
local terms energy: -375.133705
where:
bonds (distance) C4'-P energy: -68.523
bonds (distance) P-C4' energy: -65.142
flat angles C4'-P-C4' energy: -75.134
flat angles P-C4'-P energy: -50.864
tors. eta vs tors. theta energy: -115.471
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: 3, replica: 5
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -1237.908474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.908474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.911129 (E_RNA)
where:
Base-Base interactions energy: -881.542
where: short stacking energy: -359.471
Base-Backbone interact. energy: -1.274
local terms energy: -356.619443
where:
bonds (distance) C4'-P energy: -59.482
bonds (distance) P-C4' energy: -59.505
flat angles C4'-P-C4' energy: -71.404
flat angles P-C4'-P energy: -55.356
tors. eta vs tors. theta energy: -110.872
Dist. restrs. and SS energy: 1.003 (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: 6
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -1171.505622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.505622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.540088 (E_RNA)
where:
Base-Base interactions energy: -834.731
where: short stacking energy: -332.303
Base-Backbone interact. energy: -1.481
local terms energy: -336.327633
where:
bonds (distance) C4'-P energy: -65.205
bonds (distance) P-C4' energy: -53.031
flat angles C4'-P-C4' energy: -71.254
flat angles P-C4'-P energy: -46.114
tors. eta vs tors. theta energy: -100.724
Dist. restrs. and SS energy: 1.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -1177.856120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.856120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.887177 (E_RNA)
where:
Base-Base interactions energy: -845.789
where: short stacking energy: -355.714
Base-Backbone interact. energy: 0.977
local terms energy: -334.075367
where:
bonds (distance) C4'-P energy: -57.560
bonds (distance) P-C4' energy: -58.403
flat angles C4'-P-C4' energy: -67.613
flat angles P-C4'-P energy: -47.969
tors. eta vs tors. theta energy: -102.531
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: 6, replica: 2
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -1128.515243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.515243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.103396 (E_RNA)
where:
Base-Base interactions energy: -790.137
where: short stacking energy: -325.626
Base-Backbone interact. energy: -1.066
local terms energy: -338.900517
where:
bonds (distance) C4'-P energy: -53.300
bonds (distance) P-C4' energy: -67.570
flat angles C4'-P-C4' energy: -72.669
flat angles P-C4'-P energy: -50.012
tors. eta vs tors. theta energy: -95.350
Dist. restrs. and SS energy: 1.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -1077.912063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.912063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.836601 (E_RNA)
where:
Base-Base interactions energy: -788.119
where: short stacking energy: -322.981
Base-Backbone interact. energy: -1.577
local terms energy: -290.140163
where:
bonds (distance) C4'-P energy: -43.748
bonds (distance) P-C4' energy: -53.089
flat angles C4'-P-C4' energy: -57.401
flat angles P-C4'-P energy: -51.225
tors. eta vs tors. theta energy: -84.678
Dist. restrs. and SS energy: 1.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -993.027683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.027683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.563483 (E_RNA)
where:
Base-Base interactions energy: -714.636
where: short stacking energy: -283.443
Base-Backbone interact. energy: -2.018
local terms energy: -286.909453
where:
bonds (distance) C4'-P energy: -52.128
bonds (distance) P-C4' energy: -57.140
flat angles C4'-P-C4' energy: -63.851
flat angles P-C4'-P energy: -33.691
tors. eta vs tors. theta energy: -80.099
Dist. restrs. and SS energy: 10.536 (S_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: -952.478318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.478318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.873878 (E_RNA)
where:
Base-Base interactions energy: -695.991
where: short stacking energy: -278.852
Base-Backbone interact. energy: -0.727
local terms energy: -264.155685
where:
bonds (distance) C4'-P energy: -59.831
bonds (distance) P-C4' energy: -48.340
flat angles C4'-P-C4' energy: -58.256
flat angles P-C4'-P energy: -32.118
tors. eta vs tors. theta energy: -65.610
Dist. restrs. and SS energy: 8.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -861.043332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.043332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.138931 (E_RNA)
where:
Base-Base interactions energy: -630.659
where: short stacking energy: -230.426
Base-Backbone interact. energy: 2.653
local terms energy: -244.133413
where:
bonds (distance) C4'-P energy: -46.268
bonds (distance) P-C4' energy: -48.346
flat angles C4'-P-C4' energy: -47.242
flat angles P-C4'-P energy: -34.605
tors. eta vs tors. theta energy: -67.672
Dist. restrs. and SS energy: 11.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -1312.891792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.891792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.271247 (E_RNA)
where:
Base-Base interactions energy: -919.771
where: short stacking energy: -388.834
Base-Backbone interact. energy: -0.385
local terms energy: -394.115106
where:
bonds (distance) C4'-P energy: -71.962
bonds (distance) P-C4' energy: -59.552
flat angles C4'-P-C4' energy: -80.634
flat angles P-C4'-P energy: -59.293
tors. eta vs tors. theta energy: -122.674
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: 2, replica: 5
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -1263.383433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.383433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.249291 (E_RNA)
where:
Base-Base interactions energy: -886.896
where: short stacking energy: -359.630
Base-Backbone interact. energy: 0.377
local terms energy: -377.729418
where:
bonds (distance) C4'-P energy: -72.150
bonds (distance) P-C4' energy: -70.889
flat angles C4'-P-C4' energy: -75.877
flat angles P-C4'-P energy: -52.932
tors. eta vs tors. theta energy: -105.882
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: 3, replica: 7
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -1258.024309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.024309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.555809 (E_RNA)
where:
Base-Base interactions energy: -902.478
where: short stacking energy: -369.312
Base-Backbone interact. energy: 2.991
local terms energy: -359.068331
where:
bonds (distance) C4'-P energy: -58.113
bonds (distance) P-C4' energy: -61.676
flat angles C4'-P-C4' energy: -76.992
flat angles P-C4'-P energy: -51.723
tors. eta vs tors. theta energy: -110.564
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: 4, replica: 1
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -1216.779048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.779048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.307138 (E_RNA)
where:
Base-Base interactions energy: -888.808
where: short stacking energy: -358.906
Base-Backbone interact. energy: -0.484
local terms energy: -328.015349
where:
bonds (distance) C4'-P energy: -52.487
bonds (distance) P-C4' energy: -51.947
flat angles C4'-P-C4' energy: -66.960
flat angles P-C4'-P energy: -47.723
tors. eta vs tors. theta energy: -108.897
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -1180.576949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.576949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.524657 (E_RNA)
where:
Base-Base interactions energy: -856.732
where: short stacking energy: -339.053
Base-Backbone interact. energy: -0.777
local terms energy: -324.015452
where:
bonds (distance) C4'-P energy: -62.263
bonds (distance) P-C4' energy: -46.297
flat angles C4'-P-C4' energy: -69.705
flat angles P-C4'-P energy: -46.050
tors. eta vs tors. theta energy: -99.700
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -1119.067683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.067683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.275233 (E_RNA)
where:
Base-Base interactions energy: -790.308
where: short stacking energy: -303.511
Base-Backbone interact. energy: 0.208
local terms energy: -330.174759
where:
bonds (distance) C4'-P energy: -52.524
bonds (distance) P-C4' energy: -67.629
flat angles C4'-P-C4' energy: -75.212
flat angles P-C4'-P energy: -46.942
tors. eta vs tors. theta energy: -87.867
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -1087.919073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.919073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.999044 (E_RNA)
where:
Base-Base interactions energy: -763.972
where: short stacking energy: -304.516
Base-Backbone interact. energy: -2.185
local terms energy: -323.841985
where:
bonds (distance) C4'-P energy: -60.840
bonds (distance) P-C4' energy: -62.735
flat angles C4'-P-C4' energy: -67.985
flat angles P-C4'-P energy: -47.164
tors. eta vs tors. theta energy: -85.118
Dist. restrs. and SS energy: 2.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -977.979035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.979035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.874429 (E_RNA)
where:
Base-Base interactions energy: -710.370
where: short stacking energy: -270.862
Base-Backbone interact. energy: -0.519
local terms energy: -272.984750
where:
bonds (distance) C4'-P energy: -54.445
bonds (distance) P-C4' energy: -41.838
flat angles C4'-P-C4' energy: -56.701
flat angles P-C4'-P energy: -46.584
tors. eta vs tors. theta energy: -73.416
Dist. restrs. and SS energy: 5.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -954.543331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.543331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.750910 (E_RNA)
where:
Base-Base interactions energy: -676.098
where: short stacking energy: -257.403
Base-Backbone interact. energy: -1.355
local terms energy: -286.297701
where:
bonds (distance) C4'-P energy: -50.934
bonds (distance) P-C4' energy: -60.993
flat angles C4'-P-C4' energy: -56.700
flat angles P-C4'-P energy: -41.074
tors. eta vs tors. theta energy: -76.597
Dist. restrs. and SS energy: 9.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -892.995225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.995225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.564720 (E_RNA)
where:
Base-Base interactions energy: -643.611
where: short stacking energy: -231.507
Base-Backbone interact. energy: -0.030
local terms energy: -262.924050
where:
bonds (distance) C4'-P energy: -47.693
bonds (distance) P-C4' energy: -68.371
flat angles C4'-P-C4' energy: -60.598
flat angles P-C4'-P energy: -27.106
tors. eta vs tors. theta energy: -59.157
Dist. restrs. and SS energy: 13.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -1305.662987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.662987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.280242 (E_RNA)
where:
Base-Base interactions energy: -917.662
where: short stacking energy: -389.810
Base-Backbone interact. energy: -0.819
local terms energy: -387.798790
where:
bonds (distance) C4'-P energy: -78.958
bonds (distance) P-C4' energy: -60.221
flat angles C4'-P-C4' energy: -75.256
flat angles P-C4'-P energy: -53.040
tors. eta vs tors. theta energy: -120.324
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: 2, replica: 5
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -1260.579854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.579854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.814250 (E_RNA)
where:
Base-Base interactions energy: -886.629
where: short stacking energy: -350.014
Base-Backbone interact. energy: -1.932
local terms energy: -373.253521
where:
bonds (distance) C4'-P energy: -58.387
bonds (distance) P-C4' energy: -70.192
flat angles C4'-P-C4' energy: -81.707
flat angles P-C4'-P energy: -55.500
tors. eta vs tors. theta energy: -107.467
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: 3, replica: 1
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -1250.384640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.384640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.093679 (E_RNA)
where:
Base-Base interactions energy: -895.617
where: short stacking energy: -368.529
Base-Backbone interact. energy: 1.833
local terms energy: -357.310074
where:
bonds (distance) C4'-P energy: -52.481
bonds (distance) P-C4' energy: -54.090
flat angles C4'-P-C4' energy: -75.041
flat angles P-C4'-P energy: -63.391
tors. eta vs tors. theta energy: -112.307
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: 4, replica: 7
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -1244.107389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.107389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.927460 (E_RNA)
where:
Base-Base interactions energy: -888.354
where: short stacking energy: -351.016
Base-Backbone interact. energy: -0.630
local terms energy: -355.943296
where:
bonds (distance) C4'-P energy: -48.120
bonds (distance) P-C4' energy: -63.201
flat angles C4'-P-C4' energy: -80.457
flat angles P-C4'-P energy: -50.873
tors. eta vs tors. theta energy: -113.292
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: 6
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -1153.320408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.320408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.885579 (E_RNA)
where:
Base-Base interactions energy: -826.807
where: short stacking energy: -322.368
Base-Backbone interact. energy: 2.128
local terms energy: -330.206371
where:
bonds (distance) C4'-P energy: -48.759
bonds (distance) P-C4' energy: -67.870
flat angles C4'-P-C4' energy: -68.657
flat angles P-C4'-P energy: -52.523
tors. eta vs tors. theta energy: -92.398
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: 6, replica: 2
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -1137.828238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.828238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.095670 (E_RNA)
where:
Base-Base interactions energy: -812.891
where: short stacking energy: -307.674
Base-Backbone interact. energy: 0.105
local terms energy: -327.309421
where:
bonds (distance) C4'-P energy: -51.866
bonds (distance) P-C4' energy: -71.062
flat angles C4'-P-C4' energy: -69.991
flat angles P-C4'-P energy: -44.253
tors. eta vs tors. theta energy: -90.137
Dist. restrs. and SS energy: 2.267 (S_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: 140
Temperature: 1.200000
Total energy: -1081.264873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.264873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.416544 (E_RNA)
where:
Base-Base interactions energy: -779.620
where: short stacking energy: -294.451
Base-Backbone interact. energy: -1.960
local terms energy: -300.836473
where:
bonds (distance) C4'-P energy: -59.776
bonds (distance) P-C4' energy: -55.413
flat angles C4'-P-C4' energy: -65.642
flat angles P-C4'-P energy: -39.723
tors. eta vs tors. theta energy: -80.283
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: 3
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -967.305992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.305992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.134299 (E_RNA)
where:
Base-Base interactions energy: -693.536
where: short stacking energy: -270.633
Base-Backbone interact. energy: 1.085
local terms energy: -283.682941
where:
bonds (distance) C4'-P energy: -54.245
bonds (distance) P-C4' energy: -62.149
flat angles C4'-P-C4' energy: -69.175
flat angles P-C4'-P energy: -25.538
tors. eta vs tors. theta energy: -72.576
Dist. restrs. and SS energy: 8.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -956.589286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.589286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.519690 (E_RNA)
where:
Base-Base interactions energy: -688.054
where: short stacking energy: -258.112
Base-Backbone interact. energy: 1.865
local terms energy: -280.330295
where:
bonds (distance) C4'-P energy: -53.596
bonds (distance) P-C4' energy: -57.935
flat angles C4'-P-C4' energy: -68.217
flat angles P-C4'-P energy: -31.659
tors. eta vs tors. theta energy: -68.924
Dist. restrs. and SS energy: 9.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -899.127291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.127291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.314568 (E_RNA)
where:
Base-Base interactions energy: -641.713
where: short stacking energy: -236.116
Base-Backbone interact. energy: -0.520
local terms energy: -265.081176
where:
bonds (distance) C4'-P energy: -49.274
bonds (distance) P-C4' energy: -48.926
flat angles C4'-P-C4' energy: -57.768
flat angles P-C4'-P energy: -45.521
tors. eta vs tors. theta energy: -63.592
Dist. restrs. and SS energy: 8.187 (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: 8
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -1283.755459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.755459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.443313 (E_RNA)
where:
Base-Base interactions energy: -901.923
where: short stacking energy: -365.281
Base-Backbone interact. energy: -1.621
local terms energy: -380.900082
where:
bonds (distance) C4'-P energy: -75.135
bonds (distance) P-C4' energy: -63.828
flat angles C4'-P-C4' energy: -78.074
flat angles P-C4'-P energy: -54.195
tors. eta vs tors. theta energy: -109.668
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -1273.051420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.051420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.723082 (E_RNA)
where:
Base-Base interactions energy: -887.111
where: short stacking energy: -374.709
Base-Backbone interact. energy: -0.592
local terms energy: -386.020309
where:
bonds (distance) C4'-P energy: -66.464
bonds (distance) P-C4' energy: -64.233
flat angles C4'-P-C4' energy: -79.596
flat angles P-C4'-P energy: -60.775
tors. eta vs tors. theta energy: -114.953
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: 3, replica: 5
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -1225.525422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.525422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.491441 (E_RNA)
where:
Base-Base interactions energy: -868.974
where: short stacking energy: -344.718
Base-Backbone interact. energy: -0.351
local terms energy: -357.166678
where:
bonds (distance) C4'-P energy: -58.751
bonds (distance) P-C4' energy: -67.274
flat angles C4'-P-C4' energy: -72.527
flat angles P-C4'-P energy: -54.862
tors. eta vs tors. theta energy: -103.752
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: 4, replica: 7
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -1214.718889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.718889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.297407 (E_RNA)
where:
Base-Base interactions energy: -858.630
where: short stacking energy: -343.902
Base-Backbone interact. energy: -0.274
local terms energy: -356.393340
where:
bonds (distance) C4'-P energy: -60.405
bonds (distance) P-C4' energy: -58.224
flat angles C4'-P-C4' energy: -78.489
flat angles P-C4'-P energy: -51.053
tors. eta vs tors. theta energy: -108.222
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: 141
Temperature: 1.100000
Total energy: -1157.896729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.896729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.143547 (E_RNA)
where:
Base-Base interactions energy: -828.387
where: short stacking energy: -332.139
Base-Backbone interact. energy: -0.349
local terms energy: -330.406925
where:
bonds (distance) C4'-P energy: -53.629
bonds (distance) P-C4' energy: -66.664
flat angles C4'-P-C4' energy: -72.113
flat angles P-C4'-P energy: -44.269
tors. eta vs tors. theta energy: -93.732
Dist. restrs. and SS energy: 1.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -1119.544661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.544661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.613677 (E_RNA)
where:
Base-Base interactions energy: -786.033
where: short stacking energy: -311.534
Base-Backbone interact. energy: -0.218
local terms energy: -334.362637
where:
bonds (distance) C4'-P energy: -56.537
bonds (distance) P-C4' energy: -65.428
flat angles C4'-P-C4' energy: -80.506
flat angles P-C4'-P energy: -40.367
tors. eta vs tors. theta energy: -91.524
Dist. restrs. and SS energy: 1.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -1077.500124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.500124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.198591 (E_RNA)
where:
Base-Base interactions energy: -779.788
where: short stacking energy: -306.038
Base-Backbone interact. energy: -0.323
local terms energy: -300.088021
where:
bonds (distance) C4'-P energy: -54.815
bonds (distance) P-C4' energy: -64.046
flat angles C4'-P-C4' energy: -58.984
flat angles P-C4'-P energy: -40.473
tors. eta vs tors. theta energy: -81.769
Dist. restrs. and SS energy: 2.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -964.246388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.246388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.584781 (E_RNA)
where:
Base-Base interactions energy: -685.739
where: short stacking energy: -245.107
Base-Backbone interact. energy: -1.935
local terms energy: -286.910462
where:
bonds (distance) C4'-P energy: -59.823
bonds (distance) P-C4' energy: -64.003
flat angles C4'-P-C4' energy: -63.551
flat angles P-C4'-P energy: -36.597
tors. eta vs tors. theta energy: -62.935
Dist. restrs. and SS energy: 10.338 (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: 3
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -948.626147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.626147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.910530 (E_RNA)
where:
Base-Base interactions energy: -696.145
where: short stacking energy: -269.004
Base-Backbone interact. energy: 2.042
local terms energy: -259.807185
where:
bonds (distance) C4'-P energy: -42.074
bonds (distance) P-C4' energy: -39.800
flat angles C4'-P-C4' energy: -60.474
flat angles P-C4'-P energy: -45.524
tors. eta vs tors. theta energy: -71.935
Dist. restrs. and SS energy: 5.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -942.647169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.647169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.287770 (E_RNA)
where:
Base-Base interactions energy: -691.119
where: short stacking energy: -262.675
Base-Backbone interact. energy: 1.013
local terms energy: -260.182304
where:
bonds (distance) C4'-P energy: -50.598
bonds (distance) P-C4' energy: -36.638
flat angles C4'-P-C4' energy: -67.055
flat angles P-C4'-P energy: -41.304
tors. eta vs tors. theta energy: -64.587
Dist. restrs. and SS energy: 7.641 (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: 8
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -1297.113485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.113485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.749048 (E_RNA)
where:
Base-Base interactions energy: -910.316
where: short stacking energy: -381.344
Base-Backbone interact. energy: -0.394
local terms energy: -387.038723
where:
bonds (distance) C4'-P energy: -65.472
bonds (distance) P-C4' energy: -66.471
flat angles C4'-P-C4' energy: -85.877
flat angles P-C4'-P energy: -58.574
tors. eta vs tors. theta energy: -110.644
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: 2, replica: 1
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -1267.436026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.436026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.987938 (E_RNA)
where:
Base-Base interactions energy: -883.234
where: short stacking energy: -365.564
Base-Backbone interact. energy: -0.851
local terms energy: -383.902915
where:
bonds (distance) C4'-P energy: -57.789
bonds (distance) P-C4' energy: -73.772
flat angles C4'-P-C4' energy: -81.035
flat angles P-C4'-P energy: -56.899
tors. eta vs tors. theta energy: -114.409
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: 3, replica: 7
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -1249.757011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.757011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.764650 (E_RNA)
where:
Base-Base interactions energy: -894.436
where: short stacking energy: -371.345
Base-Backbone interact. energy: -0.990
local terms energy: -355.338772
where:
bonds (distance) C4'-P energy: -55.932
bonds (distance) P-C4' energy: -58.985
flat angles C4'-P-C4' energy: -73.353
flat angles P-C4'-P energy: -49.344
tors. eta vs tors. theta energy: -117.726
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -1228.960199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.960199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.917039 (E_RNA)
where:
Base-Base interactions energy: -880.942
where: short stacking energy: -349.829
Base-Backbone interact. energy: -0.383
local terms energy: -348.591608
where:
bonds (distance) C4'-P energy: -54.504
bonds (distance) P-C4' energy: -59.390
flat angles C4'-P-C4' energy: -79.282
flat angles P-C4'-P energy: -44.844
tors. eta vs tors. theta energy: -110.571
Dist. restrs. and SS energy: 0.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -1140.051898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.051898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.826256 (E_RNA)
where:
Base-Base interactions energy: -826.854
where: short stacking energy: -339.324
Base-Backbone interact. energy: -0.461
local terms energy: -318.511565
where:
bonds (distance) C4'-P energy: -44.947
bonds (distance) P-C4' energy: -58.376
flat angles C4'-P-C4' energy: -69.242
flat angles P-C4'-P energy: -51.636
tors. eta vs tors. theta energy: -94.311
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: 6, replica: 2
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -1146.678724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.678724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.473532 (E_RNA)
where:
Base-Base interactions energy: -800.571
where: short stacking energy: -319.865
Base-Backbone interact. energy: 1.787
local terms energy: -349.689182
where:
bonds (distance) C4'-P energy: -67.045
bonds (distance) P-C4' energy: -62.020
flat angles C4'-P-C4' energy: -73.055
flat angles P-C4'-P energy: -48.405
tors. eta vs tors. theta energy: -99.165
Dist. restrs. and SS energy: 1.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -1066.505203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.505203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.587794 (E_RNA)
where:
Base-Base interactions energy: -754.492
where: short stacking energy: -292.323
Base-Backbone interact. energy: 0.731
local terms energy: -314.826727
where:
bonds (distance) C4'-P energy: -59.002
bonds (distance) P-C4' energy: -60.158
flat angles C4'-P-C4' energy: -69.262
flat angles P-C4'-P energy: -45.146
tors. eta vs tors. theta energy: -81.258
Dist. restrs. and SS energy: 2.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -938.940177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.940177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.753822 (E_RNA)
where:
Base-Base interactions energy: -691.358
where: short stacking energy: -249.580
Base-Backbone interact. energy: -1.914
local terms energy: -253.480998
where:
bonds (distance) C4'-P energy: -47.490
bonds (distance) P-C4' energy: -55.537
flat angles C4'-P-C4' energy: -60.150
flat angles P-C4'-P energy: -32.744
tors. eta vs tors. theta energy: -57.560
Dist. restrs. and SS energy: 7.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -964.270090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.270090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.638652 (E_RNA)
where:
Base-Base interactions energy: -697.164
where: short stacking energy: -292.388
Base-Backbone interact. energy: -1.221
local terms energy: -271.253343
where:
bonds (distance) C4'-P energy: -42.904
bonds (distance) P-C4' energy: -50.147
flat angles C4'-P-C4' energy: -66.892
flat angles P-C4'-P energy: -35.039
tors. eta vs tors. theta energy: -76.272
Dist. restrs. and SS energy: 5.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -927.856293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.856293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.811731 (E_RNA)
where:
Base-Base interactions energy: -678.159
where: short stacking energy: -241.242
Base-Backbone interact. energy: 2.953
local terms energy: -257.606214
where:
bonds (distance) C4'-P energy: -48.028
bonds (distance) P-C4' energy: -48.836
flat angles C4'-P-C4' energy: -54.229
flat angles P-C4'-P energy: -45.321
tors. eta vs tors. theta energy: -61.192
Dist. restrs. and SS energy: 4.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -1310.387801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.387801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.740012 (E_RNA)
where:
Base-Base interactions energy: -921.345
where: short stacking energy: -377.937
Base-Backbone interact. energy: -0.404
local terms energy: -388.990494
where:
bonds (distance) C4'-P energy: -61.591
bonds (distance) P-C4' energy: -64.050
flat angles C4'-P-C4' energy: -83.130
flat angles P-C4'-P energy: -60.706
tors. eta vs tors. theta energy: -119.513
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: 2, replica: 7
=====================================
Write number: 143
Temperature: 0.950000
Total energy: -1281.399124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.399124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.191674 (E_RNA)
where:
Base-Base interactions energy: -912.586
where: short stacking energy: -372.017
Base-Backbone interact. energy: -0.248
local terms energy: -369.358191
where:
bonds (distance) C4'-P energy: -68.570
bonds (distance) P-C4' energy: -58.576
flat angles C4'-P-C4' energy: -76.740
flat angles P-C4'-P energy: -52.382
tors. eta vs tors. theta energy: -113.091
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: 3, replica: 1
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -1246.805001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.805001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.827547 (E_RNA)
where:
Base-Base interactions energy: -871.136
where: short stacking energy: -373.370
Base-Backbone interact. energy: -0.356
local terms energy: -376.336097
where:
bonds (distance) C4'-P energy: -63.415
bonds (distance) P-C4' energy: -71.354
flat angles C4'-P-C4' energy: -76.635
flat angles P-C4'-P energy: -48.773
tors. eta vs tors. theta energy: -116.159
Dist. restrs. and SS energy: 1.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -1218.358471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.358471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.738785 (E_RNA)
where:
Base-Base interactions energy: -859.681
where: short stacking energy: -343.225
Base-Backbone interact. energy: -0.164
local terms energy: -359.893485
where:
bonds (distance) C4'-P energy: -55.020
bonds (distance) P-C4' energy: -72.012
flat angles C4'-P-C4' energy: -75.574
flat angles P-C4'-P energy: -54.046
tors. eta vs tors. theta energy: -103.241
Dist. restrs. and SS energy: 1.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -1153.926394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.926394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.862918 (E_RNA)
where:
Base-Base interactions energy: -823.254
where: short stacking energy: -314.848
Base-Backbone interact. energy: -1.090
local terms energy: -331.518571
where:
bonds (distance) C4'-P energy: -56.281
bonds (distance) P-C4' energy: -60.545
flat angles C4'-P-C4' energy: -72.210
flat angles P-C4'-P energy: -49.446
tors. eta vs tors. theta energy: -93.037
Dist. restrs. and SS energy: 1.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -1132.131910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.131910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.753796 (E_RNA)
where:
Base-Base interactions energy: -815.917
where: short stacking energy: -305.197
Base-Backbone interact. energy: -2.054
local terms energy: -315.783280
where:
bonds (distance) C4'-P energy: -58.795
bonds (distance) P-C4' energy: -59.501
flat angles C4'-P-C4' energy: -62.882
flat angles P-C4'-P energy: -44.126
tors. eta vs tors. theta energy: -90.479
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: 2
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -1125.259279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.259279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.508501 (E_RNA)
where:
Base-Base interactions energy: -827.334
where: short stacking energy: -325.182
Base-Backbone interact. energy: -0.623
local terms energy: -298.550959
where:
bonds (distance) C4'-P energy: -45.431
bonds (distance) P-C4' energy: -42.563
flat angles C4'-P-C4' energy: -69.356
flat angles P-C4'-P energy: -47.203
tors. eta vs tors. theta energy: -93.998
Dist. restrs. and SS energy: 1.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -1014.229714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.229714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.764386 (E_RNA)
where:
Base-Base interactions energy: -710.910
where: short stacking energy: -272.798
Base-Backbone interact. energy: -0.139
local terms energy: -307.715663
where:
bonds (distance) C4'-P energy: -60.882
bonds (distance) P-C4' energy: -57.910
flat angles C4'-P-C4' energy: -70.400
flat angles P-C4'-P energy: -43.182
tors. eta vs tors. theta energy: -75.342
Dist. restrs. and SS energy: 4.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -878.739800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.739800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.278499 (E_RNA)
where:
Base-Base interactions energy: -638.805
where: short stacking energy: -243.527
Base-Backbone interact. energy: -1.313
local terms energy: -252.160447
where:
bonds (distance) C4'-P energy: -56.728
bonds (distance) P-C4' energy: -51.990
flat angles C4'-P-C4' energy: -57.187
flat angles P-C4'-P energy: -22.318
tors. eta vs tors. theta energy: -63.939
Dist. restrs. and SS energy: 13.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -930.754542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.754542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.793064 (E_RNA)
where:
Base-Base interactions energy: -666.337
where: short stacking energy: -262.275
Base-Backbone interact. energy: -0.518
local terms energy: -275.937614
where:
bonds (distance) C4'-P energy: -46.787
bonds (distance) P-C4' energy: -61.995
flat angles C4'-P-C4' energy: -65.983
flat angles P-C4'-P energy: -29.803
tors. eta vs tors. theta energy: -71.369
Dist. restrs. and SS energy: 12.039 (S_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: 144
Temperature: 0.900000
Total energy: -1294.777421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.777421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.927937 (E_RNA)
where:
Base-Base interactions energy: -909.036
where: short stacking energy: -383.352
Base-Backbone interact. energy: -1.014
local terms energy: -385.877614
where:
bonds (distance) C4'-P energy: -59.601
bonds (distance) P-C4' energy: -76.224
flat angles C4'-P-C4' energy: -79.671
flat angles P-C4'-P energy: -52.907
tors. eta vs tors. theta energy: -117.475
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: 2, replica: 8
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -1287.400030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.400030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.154280 (E_RNA)
where:
Base-Base interactions energy: -890.153
where: short stacking energy: -370.772
Base-Backbone interact. energy: -1.212
local terms energy: -396.789200
where:
bonds (distance) C4'-P energy: -68.245
bonds (distance) P-C4' energy: -77.362
flat angles C4'-P-C4' energy: -85.290
flat angles P-C4'-P energy: -54.083
tors. eta vs tors. theta energy: -111.810
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: 3, replica: 5
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -1243.041226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.041226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.919997 (E_RNA)
where:
Base-Base interactions energy: -887.849
where: short stacking energy: -360.278
Base-Backbone interact. energy: -1.190
local terms energy: -354.880767
where:
bonds (distance) C4'-P energy: -59.242
bonds (distance) P-C4' energy: -61.066
flat angles C4'-P-C4' energy: -78.846
flat angles P-C4'-P energy: -48.589
tors. eta vs tors. theta energy: -107.138
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: 4, replica: 1
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -1221.767860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.767860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.588406 (E_RNA)
where:
Base-Base interactions energy: -871.220
where: short stacking energy: -365.238
Base-Backbone interact. energy: -1.022
local terms energy: -350.346972
where:
bonds (distance) C4'-P energy: -62.988
bonds (distance) P-C4' energy: -63.906
flat angles C4'-P-C4' energy: -66.954
flat angles P-C4'-P energy: -47.751
tors. eta vs tors. theta energy: -108.747
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: 5, replica: 6
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -1173.706903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.706903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.194751 (E_RNA)
where:
Base-Base interactions energy: -837.976
where: short stacking energy: -322.625
Base-Backbone interact. energy: -3.062
local terms energy: -337.157066
where:
bonds (distance) C4'-P energy: -64.503
bonds (distance) P-C4' energy: -54.956
flat angles C4'-P-C4' energy: -70.425
flat angles P-C4'-P energy: -44.077
tors. eta vs tors. theta energy: -103.198
Dist. restrs. and SS energy: 4.488 (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: 10
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -1127.873334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.873334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.645633 (E_RNA)
where:
Base-Base interactions energy: -803.997
where: short stacking energy: -314.450
Base-Backbone interact. energy: -0.044
local terms energy: -327.604660
where:
bonds (distance) C4'-P energy: -62.255
bonds (distance) P-C4' energy: -63.627
flat angles C4'-P-C4' energy: -56.550
flat angles P-C4'-P energy: -41.998
tors. eta vs tors. theta energy: -103.175
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: 2
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -1131.772223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.772223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.091103 (E_RNA)
where:
Base-Base interactions energy: -820.308
where: short stacking energy: -350.448
Base-Backbone interact. energy: -0.496
local terms energy: -312.286714
where:
bonds (distance) C4'-P energy: -43.746
bonds (distance) P-C4' energy: -67.059
flat angles C4'-P-C4' energy: -63.504
flat angles P-C4'-P energy: -46.280
tors. eta vs tors. theta energy: -91.698
Dist. restrs. and SS energy: 1.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -1011.922850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.922850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.907628 (E_RNA)
where:
Base-Base interactions energy: -747.018
where: short stacking energy: -287.176
Base-Backbone interact. energy: -1.277
local terms energy: -270.613268
where:
bonds (distance) C4'-P energy: -40.953
bonds (distance) P-C4' energy: -52.025
flat angles C4'-P-C4' energy: -58.245
flat angles P-C4'-P energy: -40.544
tors. eta vs tors. theta energy: -78.846
Dist. restrs. and SS energy: 6.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -970.709522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.709522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.181518 (E_RNA)
where:
Base-Base interactions energy: -685.111
where: short stacking energy: -256.697
Base-Backbone interact. energy: -1.640
local terms energy: -289.430360
where:
bonds (distance) C4'-P energy: -51.917
bonds (distance) P-C4' energy: -54.296
flat angles C4'-P-C4' energy: -62.778
flat angles P-C4'-P energy: -44.706
tors. eta vs tors. theta energy: -75.733
Dist. restrs. and SS energy: 5.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -835.052282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.052282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.339357 (E_RNA)
where:
Base-Base interactions energy: -603.890
where: short stacking energy: -220.915
Base-Backbone interact. energy: 5.795
local terms energy: -260.245268
where:
bonds (distance) C4'-P energy: -48.688
bonds (distance) P-C4' energy: -67.829
flat angles C4'-P-C4' energy: -55.419
flat angles P-C4'-P energy: -33.763
tors. eta vs tors. theta energy: -54.545
Dist. restrs. and SS energy: 23.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -1313.747491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.747491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.017347 (E_RNA)
where:
Base-Base interactions energy: -921.158
where: short stacking energy: -393.031
Base-Backbone interact. energy: -0.775
local terms energy: -393.084524
where:
bonds (distance) C4'-P energy: -74.287
bonds (distance) P-C4' energy: -73.621
flat angles C4'-P-C4' energy: -79.109
flat angles P-C4'-P energy: -47.250
tors. eta vs tors. theta energy: -118.819
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: 2, replica: 8
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -1286.062834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.062834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.582335 (E_RNA)
where:
Base-Base interactions energy: -906.774
where: short stacking energy: -379.975
Base-Backbone interact. energy: -0.793
local terms energy: -379.014787
where:
bonds (distance) C4'-P energy: -67.026
bonds (distance) P-C4' energy: -57.361
flat angles C4'-P-C4' energy: -77.958
flat angles P-C4'-P energy: -60.966
tors. eta vs tors. theta energy: -115.704
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: 5
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -1240.489447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.489447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.307436 (E_RNA)
where:
Base-Base interactions energy: -883.645
where: short stacking energy: -351.503
Base-Backbone interact. energy: 0.287
local terms energy: -357.949017
where:
bonds (distance) C4'-P energy: -70.609
bonds (distance) P-C4' energy: -59.122
flat angles C4'-P-C4' energy: -73.698
flat angles P-C4'-P energy: -52.181
tors. eta vs tors. theta energy: -102.340
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: 4, replica: 1
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -1212.390700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.390700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.021185 (E_RNA)
where:
Base-Base interactions energy: -871.978
where: short stacking energy: -361.046
Base-Backbone interact. energy: -0.202
local terms energy: -340.841186
where:
bonds (distance) C4'-P energy: -54.037
bonds (distance) P-C4' energy: -56.625
flat angles C4'-P-C4' energy: -67.674
flat angles P-C4'-P energy: -55.033
tors. eta vs tors. theta energy: -107.473
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: 5, replica: 6
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -1147.019718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.019718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.234254 (E_RNA)
where:
Base-Base interactions energy: -798.069
where: short stacking energy: -303.204
Base-Backbone interact. energy: -0.024
local terms energy: -352.141390
where:
bonds (distance) C4'-P energy: -64.542
bonds (distance) P-C4' energy: -62.778
flat angles C4'-P-C4' energy: -77.222
flat angles P-C4'-P energy: -55.211
tors. eta vs tors. theta energy: -92.389
Dist. restrs. and SS energy: 3.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -1126.815768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.815768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.676550 (E_RNA)
where:
Base-Base interactions energy: -816.619
where: short stacking energy: -321.032
Base-Backbone interact. energy: -1.400
local terms energy: -310.656990
where:
bonds (distance) C4'-P energy: -58.250
bonds (distance) P-C4' energy: -53.321
flat angles C4'-P-C4' energy: -63.681
flat angles P-C4'-P energy: -47.494
tors. eta vs tors. theta energy: -87.910
Dist. restrs. and SS energy: 1.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -1135.430730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.430730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.334883 (E_RNA)
where:
Base-Base interactions energy: -810.856
where: short stacking energy: -324.351
Base-Backbone interact. energy: -2.167
local terms energy: -323.311814
where:
bonds (distance) C4'-P energy: -63.601
bonds (distance) P-C4' energy: -49.506
flat angles C4'-P-C4' energy: -64.447
flat angles P-C4'-P energy: -45.782
tors. eta vs tors. theta energy: -99.976
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: 4
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -1005.272266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.272266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.905495 (E_RNA)
where:
Base-Base interactions energy: -712.910
where: short stacking energy: -279.479
Base-Backbone interact. energy: 0.281
local terms energy: -298.276125
where:
bonds (distance) C4'-P energy: -56.017
bonds (distance) P-C4' energy: -43.040
flat angles C4'-P-C4' energy: -72.860
flat angles P-C4'-P energy: -44.979
tors. eta vs tors. theta energy: -81.381
Dist. restrs. and SS energy: 5.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -961.720906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.720906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.653489 (E_RNA)
where:
Base-Base interactions energy: -709.322
where: short stacking energy: -273.632
Base-Backbone interact. energy: -0.733
local terms energy: -256.598512
where:
bonds (distance) C4'-P energy: -25.002
bonds (distance) P-C4' energy: -67.979
flat angles C4'-P-C4' energy: -61.571
flat angles P-C4'-P energy: -24.446
tors. eta vs tors. theta energy: -77.600
Dist. restrs. and SS energy: 4.933 (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: 9
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -808.608282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.608282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.959337 (E_RNA)
where:
Base-Base interactions energy: -574.548
where: short stacking energy: -227.078
Base-Backbone interact. energy: 3.005
local terms energy: -263.415967
where:
bonds (distance) C4'-P energy: -59.407
bonds (distance) P-C4' energy: -54.188
flat angles C4'-P-C4' energy: -51.347
flat angles P-C4'-P energy: -47.127
tors. eta vs tors. theta energy: -51.347
Dist. restrs. and SS energy: 26.351 (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: 7
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -1308.341082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.341082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.719307 (E_RNA)
where:
Base-Base interactions energy: -918.623
where: short stacking energy: -380.488
Base-Backbone interact. energy: -0.625
local terms energy: -389.471763
where:
bonds (distance) C4'-P energy: -72.582
bonds (distance) P-C4' energy: -66.290
flat angles C4'-P-C4' energy: -78.412
flat angles P-C4'-P energy: -53.479
tors. eta vs tors. theta energy: -118.709
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: 146
Temperature: 0.950000
Total energy: -1274.693115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.693115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.240513 (E_RNA)
where:
Base-Base interactions energy: -891.544
where: short stacking energy: -375.030
Base-Backbone interact. energy: 0.329
local terms energy: -384.025377
where:
bonds (distance) C4'-P energy: -66.847
bonds (distance) P-C4' energy: -67.006
flat angles C4'-P-C4' energy: -80.966
flat angles P-C4'-P energy: -52.427
tors. eta vs tors. theta energy: -116.779
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: 3, replica: 5
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -1221.724632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.724632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.242630 (E_RNA)
where:
Base-Base interactions energy: -848.201
where: short stacking energy: -350.355
Base-Backbone interact. energy: -0.958
local terms energy: -373.083643
where:
bonds (distance) C4'-P energy: -69.874
bonds (distance) P-C4' energy: -69.061
flat angles C4'-P-C4' energy: -71.469
flat angles P-C4'-P energy: -58.880
tors. eta vs tors. theta energy: -103.799
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: 1
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -1245.861490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.861490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.258441 (E_RNA)
where:
Base-Base interactions energy: -884.883
where: short stacking energy: -373.800
Base-Backbone interact. energy: -0.060
local terms energy: -361.315629
where:
bonds (distance) C4'-P energy: -55.277
bonds (distance) P-C4' energy: -67.299
flat angles C4'-P-C4' energy: -77.644
flat angles P-C4'-P energy: -42.339
tors. eta vs tors. theta energy: -118.757
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: 10
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -1142.798409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.798409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.873393 (E_RNA)
where:
Base-Base interactions energy: -801.968
where: short stacking energy: -315.305
Base-Backbone interact. energy: -0.904
local terms energy: -341.000878
where:
bonds (distance) C4'-P energy: -60.973
bonds (distance) P-C4' energy: -64.048
flat angles C4'-P-C4' energy: -77.479
flat angles P-C4'-P energy: -39.800
tors. eta vs tors. theta energy: -98.701
Dist. restrs. and SS energy: 1.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -1118.197468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.197468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.684487 (E_RNA)
where:
Base-Base interactions energy: -793.838
where: short stacking energy: -307.667
Base-Backbone interact. energy: -1.124
local terms energy: -324.722531
where:
bonds (distance) C4'-P energy: -65.227
bonds (distance) P-C4' energy: -59.344
flat angles C4'-P-C4' energy: -69.016
flat angles P-C4'-P energy: -44.156
tors. eta vs tors. theta energy: -86.980
Dist. restrs. and SS energy: 1.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -1116.229642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.229642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.982313 (E_RNA)
where:
Base-Base interactions energy: -805.580
where: short stacking energy: -326.144
Base-Backbone interact. energy: -2.550
local terms energy: -309.640186
where:
bonds (distance) C4'-P energy: -47.926
bonds (distance) P-C4' energy: -61.377
flat angles C4'-P-C4' energy: -64.000
flat angles P-C4'-P energy: -39.104
tors. eta vs tors. theta energy: -97.233
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -1005.697950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.697950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.195092 (E_RNA)
where:
Base-Base interactions energy: -720.848
where: short stacking energy: -275.583
Base-Backbone interact. energy: -1.988
local terms energy: -288.359717
where:
bonds (distance) C4'-P energy: -52.833
bonds (distance) P-C4' energy: -54.452
flat angles C4'-P-C4' energy: -60.879
flat angles P-C4'-P energy: -41.128
tors. eta vs tors. theta energy: -79.068
Dist. restrs. and SS energy: 5.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -910.783943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.783943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.994063 (E_RNA)
where:
Base-Base interactions energy: -664.580
where: short stacking energy: -246.498
Base-Backbone interact. energy: 3.758
local terms energy: -261.171984
where:
bonds (distance) C4'-P energy: -58.544
bonds (distance) P-C4' energy: -53.141
flat angles C4'-P-C4' energy: -54.866
flat angles P-C4'-P energy: -33.373
tors. eta vs tors. theta energy: -61.249
Dist. restrs. and SS energy: 11.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -828.228626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.228626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.353082 (E_RNA)
where:
Base-Base interactions energy: -608.263
where: short stacking energy: -242.407
Base-Backbone interact. energy: 2.778
local terms energy: -237.867551
where:
bonds (distance) C4'-P energy: -54.542
bonds (distance) P-C4' energy: -43.079
flat angles C4'-P-C4' energy: -28.032
flat angles P-C4'-P energy: -44.173
tors. eta vs tors. theta energy: -68.042
Dist. restrs. and SS energy: 15.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -1303.357268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.357268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.097497 (E_RNA)
where:
Base-Base interactions energy: -913.601
where: short stacking energy: -382.725
Base-Backbone interact. energy: -0.569
local terms energy: -389.927181
where:
bonds (distance) C4'-P energy: -63.579
bonds (distance) P-C4' energy: -75.986
flat angles C4'-P-C4' energy: -67.277
flat angles P-C4'-P energy: -61.902
tors. eta vs tors. theta energy: -121.183
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: 2, replica: 8
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -1256.461049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.461049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.860463 (E_RNA)
where:
Base-Base interactions energy: -875.427
where: short stacking energy: -363.515
Base-Backbone interact. energy: -0.930
local terms energy: -380.503612
where:
bonds (distance) C4'-P energy: -57.176
bonds (distance) P-C4' energy: -71.370
flat angles C4'-P-C4' energy: -81.316
flat angles P-C4'-P energy: -55.129
tors. eta vs tors. theta energy: -115.513
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: 3, replica: 5
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -1223.881655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.881655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.623217 (E_RNA)
where:
Base-Base interactions energy: -878.306
where: short stacking energy: -357.804
Base-Backbone interact. energy: 1.099
local terms energy: -347.416591
where:
bonds (distance) C4'-P energy: -62.619
bonds (distance) P-C4' energy: -65.079
flat angles C4'-P-C4' energy: -62.012
flat angles P-C4'-P energy: -44.125
tors. eta vs tors. theta energy: -113.582
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -1244.919864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.919864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.630141 (E_RNA)
where:
Base-Base interactions energy: -878.360
where: short stacking energy: -364.969
Base-Backbone interact. energy: -0.752
local terms energy: -366.518710
where:
bonds (distance) C4'-P energy: -63.702
bonds (distance) P-C4' energy: -57.987
flat angles C4'-P-C4' energy: -73.412
flat angles P-C4'-P energy: -59.560
tors. eta vs tors. theta energy: -111.857
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: 5, replica: 10
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -1157.588443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.588443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.738454 (E_RNA)
where:
Base-Base interactions energy: -815.603
where: short stacking energy: -330.602
Base-Backbone interact. energy: 3.547
local terms energy: -347.682720
where:
bonds (distance) C4'-P energy: -66.508
bonds (distance) P-C4' energy: -57.572
flat angles C4'-P-C4' energy: -73.773
flat angles P-C4'-P energy: -53.512
tors. eta vs tors. theta energy: -96.319
Dist. restrs. and SS energy: 2.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -1136.915972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.915972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.101285 (E_RNA)
where:
Base-Base interactions energy: -812.879
where: short stacking energy: -335.530
Base-Backbone interact. energy: -1.416
local terms energy: -323.806584
where:
bonds (distance) C4'-P energy: -54.873
bonds (distance) P-C4' energy: -55.308
flat angles C4'-P-C4' energy: -64.208
flat angles P-C4'-P energy: -49.714
tors. eta vs tors. theta energy: -99.703
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: 7, replica: 6
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -1074.740549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.740549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.873230 (E_RNA)
where:
Base-Base interactions energy: -765.020
where: short stacking energy: -311.758
Base-Backbone interact. energy: 1.414
local terms energy: -314.266637
where:
bonds (distance) C4'-P energy: -62.257
bonds (distance) P-C4' energy: -57.748
flat angles C4'-P-C4' energy: -66.791
flat angles P-C4'-P energy: -39.926
tors. eta vs tors. theta energy: -87.545
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: 8, replica: 3
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -971.731263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.731263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.222740 (E_RNA)
where:
Base-Base interactions energy: -684.462
where: short stacking energy: -271.212
Base-Backbone interact. energy: 0.203
local terms energy: -292.964015
where:
bonds (distance) C4'-P energy: -60.563
bonds (distance) P-C4' energy: -50.848
flat angles C4'-P-C4' energy: -60.946
flat angles P-C4'-P energy: -49.655
tors. eta vs tors. theta energy: -70.952
Dist. restrs. and SS energy: 5.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -978.510719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.510719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.386174 (E_RNA)
where:
Base-Base interactions energy: -706.262
where: short stacking energy: -273.148
Base-Backbone interact. energy: 5.603
local terms energy: -281.727720
where:
bonds (distance) C4'-P energy: -42.936
bonds (distance) P-C4' energy: -63.340
flat angles C4'-P-C4' energy: -66.914
flat angles P-C4'-P energy: -39.007
tors. eta vs tors. theta energy: -69.531
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: 9
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -880.747539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.747539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.887708 (E_RNA)
where:
Base-Base interactions energy: -613.956
where: short stacking energy: -222.318
Base-Backbone interact. energy: -1.538
local terms energy: -272.394153
where:
bonds (distance) C4'-P energy: -56.330
bonds (distance) P-C4' energy: -61.664
flat angles C4'-P-C4' energy: -55.161
flat angles P-C4'-P energy: -38.390
tors. eta vs tors. theta energy: -60.849
Dist. restrs. and SS energy: 7.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -1295.727241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.727241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.668227 (E_RNA)
where:
Base-Base interactions energy: -927.843
where: short stacking energy: -380.835
Base-Backbone interact. energy: -0.751
local terms energy: -368.074064
where:
bonds (distance) C4'-P energy: -67.576
bonds (distance) P-C4' energy: -67.596
flat angles C4'-P-C4' energy: -70.052
flat angles P-C4'-P energy: -46.427
tors. eta vs tors. theta energy: -116.424
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: 2, replica: 8
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -1247.859923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.859923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.329368 (E_RNA)
where:
Base-Base interactions energy: -890.405
where: short stacking energy: -381.428
Base-Backbone interact. energy: 0.565
local terms energy: -358.488836
where:
bonds (distance) C4'-P energy: -56.654
bonds (distance) P-C4' energy: -64.036
flat angles C4'-P-C4' energy: -72.606
flat angles P-C4'-P energy: -54.150
tors. eta vs tors. theta energy: -111.044
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: 3, replica: 5
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -1246.202899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.202899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.843857 (E_RNA)
where:
Base-Base interactions energy: -894.395
where: short stacking energy: -356.794
Base-Backbone interact. energy: 0.450
local terms energy: -352.898918
where:
bonds (distance) C4'-P energy: -56.478
bonds (distance) P-C4' energy: -65.827
flat angles C4'-P-C4' energy: -70.497
flat angles P-C4'-P energy: -52.339
tors. eta vs tors. theta energy: -107.757
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: 4, replica: 1
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -1229.370103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.370103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.866409 (E_RNA)
where:
Base-Base interactions energy: -873.364
where: short stacking energy: -352.228
Base-Backbone interact. energy: -0.058
local terms energy: -356.444665
where:
bonds (distance) C4'-P energy: -53.164
bonds (distance) P-C4' energy: -62.991
flat angles C4'-P-C4' energy: -74.388
flat angles P-C4'-P energy: -57.578
tors. eta vs tors. theta energy: -108.324
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: 5, replica: 2
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -1178.661607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.661607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.734974 (E_RNA)
where:
Base-Base interactions energy: -833.815
where: short stacking energy: -340.959
Base-Backbone interact. energy: -0.075
local terms energy: -345.844130
where:
bonds (distance) C4'-P energy: -63.942
bonds (distance) P-C4' energy: -70.629
flat angles C4'-P-C4' energy: -70.437
flat angles P-C4'-P energy: -48.000
tors. eta vs tors. theta energy: -92.836
Dist. restrs. and SS energy: 1.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -1119.169235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.169235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.365902 (E_RNA)
where:
Base-Base interactions energy: -791.164
where: short stacking energy: -316.604
Base-Backbone interact. energy: -0.683
local terms energy: -329.519159
where:
bonds (distance) C4'-P energy: -48.893
bonds (distance) P-C4' energy: -60.552
flat angles C4'-P-C4' energy: -69.251
flat angles P-C4'-P energy: -52.890
tors. eta vs tors. theta energy: -97.934
Dist. restrs. and SS energy: 2.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -984.102321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.102321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.935404 (E_RNA)
where:
Base-Base interactions energy: -696.852
where: short stacking energy: -269.860
Base-Backbone interact. energy: -1.444
local terms energy: -294.640241
where:
bonds (distance) C4'-P energy: -53.373
bonds (distance) P-C4' energy: -68.540
flat angles C4'-P-C4' energy: -56.528
flat angles P-C4'-P energy: -46.847
tors. eta vs tors. theta energy: -69.352
Dist. restrs. and SS energy: 8.833 (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: 6
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -1081.484397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.484397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.723875 (E_RNA)
where:
Base-Base interactions energy: -765.915
where: short stacking energy: -308.777
Base-Backbone interact. energy: -1.395
local terms energy: -316.414048
where:
bonds (distance) C4'-P energy: -64.343
bonds (distance) P-C4' energy: -45.744
flat angles C4'-P-C4' energy: -64.590
flat angles P-C4'-P energy: -50.855
tors. eta vs tors. theta energy: -90.882
Dist. restrs. and SS energy: 2.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -970.389444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.389444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.158119 (E_RNA)
where:
Base-Base interactions energy: -703.707
where: short stacking energy: -269.936
Base-Backbone interact. energy: 0.431
local terms energy: -272.882244
where:
bonds (distance) C4'-P energy: -55.833
bonds (distance) P-C4' energy: -65.696
flat angles C4'-P-C4' energy: -52.076
flat angles P-C4'-P energy: -32.608
tors. eta vs tors. theta energy: -66.669
Dist. restrs. and SS energy: 5.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -934.651058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.651058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.192055 (E_RNA)
where:
Base-Base interactions energy: -697.745
where: short stacking energy: -259.069
Base-Backbone interact. energy: 2.375
local terms energy: -243.822470
where:
bonds (distance) C4'-P energy: -43.971
bonds (distance) P-C4' energy: -62.405
flat angles C4'-P-C4' energy: -41.894
flat angles P-C4'-P energy: -30.467
tors. eta vs tors. theta energy: -65.086
Dist. restrs. and SS energy: 4.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -1324.592548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.592548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.139623 (E_RNA)
where:
Base-Base interactions energy: -926.535
where: short stacking energy: -380.456
Base-Backbone interact. energy: -1.503
local terms energy: -397.101351
where:
bonds (distance) C4'-P energy: -77.539
bonds (distance) P-C4' energy: -67.598
flat angles C4'-P-C4' energy: -78.698
flat angles P-C4'-P energy: -57.019
tors. eta vs tors. theta energy: -116.247
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: 2, replica: 8
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -1251.535302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.535302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.492451 (E_RNA)
where:
Base-Base interactions energy: -880.241
where: short stacking energy: -360.783
Base-Backbone interact. energy: -0.372
local terms energy: -371.879805
where:
bonds (distance) C4'-P energy: -70.474
bonds (distance) P-C4' energy: -71.665
flat angles C4'-P-C4' energy: -74.088
flat angles P-C4'-P energy: -52.303
tors. eta vs tors. theta energy: -103.350
Dist. restrs. and SS energy: 0.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -1273.379239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.379239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.094054 (E_RNA)
where:
Base-Base interactions energy: -912.227
where: short stacking energy: -373.388
Base-Backbone interact. energy: -0.146
local terms energy: -361.721185
where:
bonds (distance) C4'-P energy: -54.433
bonds (distance) P-C4' energy: -70.502
flat angles C4'-P-C4' energy: -73.177
flat angles P-C4'-P energy: -46.666
tors. eta vs tors. theta energy: -116.943
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: 4, replica: 1
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -1208.554826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.554826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.327492 (E_RNA)
where:
Base-Base interactions energy: -884.679
where: short stacking energy: -361.178
Base-Backbone interact. energy: 0.006
local terms energy: -324.653777
where:
bonds (distance) C4'-P energy: -43.410
bonds (distance) P-C4' energy: -60.546
flat angles C4'-P-C4' energy: -76.555
flat angles P-C4'-P energy: -43.875
tors. eta vs tors. theta energy: -100.267
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -1157.819569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.819569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.783665 (E_RNA)
where:
Base-Base interactions energy: -812.988
where: short stacking energy: -330.112
Base-Backbone interact. energy: -0.478
local terms energy: -345.317606
where:
bonds (distance) C4'-P energy: -59.653
bonds (distance) P-C4' energy: -68.163
flat angles C4'-P-C4' energy: -75.314
flat angles P-C4'-P energy: -42.892
tors. eta vs tors. theta energy: -99.297
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: 6, replica: 10
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -1123.996010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.996010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.687545 (E_RNA)
where:
Base-Base interactions energy: -821.943
where: short stacking energy: -313.560
Base-Backbone interact. energy: -2.658
local terms energy: -301.085753
where:
bonds (distance) C4'-P energy: -36.410
bonds (distance) P-C4' energy: -61.713
flat angles C4'-P-C4' energy: -67.757
flat angles P-C4'-P energy: -45.734
tors. eta vs tors. theta energy: -89.471
Dist. restrs. and SS energy: 1.692 (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: 3
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -977.049633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.049633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.181701 (E_RNA)
where:
Base-Base interactions energy: -672.116
where: short stacking energy: -276.579
Base-Backbone interact. energy: -0.930
local terms energy: -312.135686
where:
bonds (distance) C4'-P energy: -56.628
bonds (distance) P-C4' energy: -65.037
flat angles C4'-P-C4' energy: -69.688
flat angles P-C4'-P energy: -42.630
tors. eta vs tors. theta energy: -78.154
Dist. restrs. and SS energy: 8.132 (S_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: 149
Temperature: 1.250000
Total energy: -1011.269084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.269084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.754032 (E_RNA)
where:
Base-Base interactions energy: -723.018
where: short stacking energy: -278.260
Base-Backbone interact. energy: -1.574
local terms energy: -292.161317
where:
bonds (distance) C4'-P energy: -53.468
bonds (distance) P-C4' energy: -55.181
flat angles C4'-P-C4' energy: -60.970
flat angles P-C4'-P energy: -38.925
tors. eta vs tors. theta energy: -83.618
Dist. restrs. and SS energy: 5.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -1017.490461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.490461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.693452 (E_RNA)
where:
Base-Base interactions energy: -746.148
where: short stacking energy: -290.065
Base-Backbone interact. energy: -2.329
local terms energy: -271.216088
where:
bonds (distance) C4'-P energy: -41.791
bonds (distance) P-C4' energy: -57.954
flat angles C4'-P-C4' energy: -55.186
flat angles P-C4'-P energy: -33.326
tors. eta vs tors. theta energy: -82.960
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: 10, replica: 9
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -905.202826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.202826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.836786 (E_RNA)
where:
Base-Base interactions energy: -641.107
where: short stacking energy: -253.177
Base-Backbone interact. energy: -1.565
local terms energy: -280.164884
where:
bonds (distance) C4'-P energy: -54.204
bonds (distance) P-C4' energy: -57.994
flat angles C4'-P-C4' energy: -56.002
flat angles P-C4'-P energy: -38.680
tors. eta vs tors. theta energy: -73.284
Dist. restrs. and SS energy: 17.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -1316.660179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.660179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.205505 (E_RNA)
where:
Base-Base interactions energy: -929.860
where: short stacking energy: -385.441
Base-Backbone interact. energy: -0.808
local terms energy: -386.537386
where:
bonds (distance) C4'-P energy: -60.970
bonds (distance) P-C4' energy: -68.033
flat angles C4'-P-C4' energy: -81.951
flat angles P-C4'-P energy: -57.043
tors. eta vs tors. theta energy: -118.541
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: 2, replica: 8
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -1292.754201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.754201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.949553 (E_RNA)
where:
Base-Base interactions energy: -898.104
where: short stacking energy: -374.596
Base-Backbone interact. energy: 0.534
local terms energy: -396.378837
where:
bonds (distance) C4'-P energy: -68.099
bonds (distance) P-C4' energy: -75.354
flat angles C4'-P-C4' energy: -81.715
flat angles P-C4'-P energy: -56.329
tors. eta vs tors. theta energy: -114.881
Dist. restrs. and SS energy: 1.195 (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: 150
Temperature: 1.000000
Total energy: -1257.788674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.788674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.296805 (E_RNA)
where:
Base-Base interactions energy: -901.422
where: short stacking energy: -363.642
Base-Backbone interact. energy: 1.280
local terms energy: -358.155092
where:
bonds (distance) C4'-P energy: -56.520
bonds (distance) P-C4' energy: -65.301
flat angles C4'-P-C4' energy: -66.632
flat angles P-C4'-P energy: -55.516
tors. eta vs tors. theta energy: -114.185
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: 4, replica: 1
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -1230.813083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.813083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.508079 (E_RNA)
where:
Base-Base interactions energy: -865.728
where: short stacking energy: -360.258
Base-Backbone interact. energy: -1.357
local terms energy: -364.423045
where:
bonds (distance) C4'-P energy: -74.886
bonds (distance) P-C4' energy: -52.974
flat angles C4'-P-C4' energy: -73.732
flat angles P-C4'-P energy: -53.528
tors. eta vs tors. theta energy: -109.304
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: 5, replica: 10
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -1177.301309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.301309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.044871 (E_RNA)
where:
Base-Base interactions energy: -829.200
where: short stacking energy: -333.872
Base-Backbone interact. energy: -1.671
local terms energy: -348.173277
where:
bonds (distance) C4'-P energy: -65.163
bonds (distance) P-C4' energy: -61.067
flat angles C4'-P-C4' energy: -74.969
flat angles P-C4'-P energy: -51.025
tors. eta vs tors. theta energy: -95.949
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: 6, replica: 2
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -1134.817125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.817125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.474816 (E_RNA)
where:
Base-Base interactions energy: -821.554
where: short stacking energy: -334.958
Base-Backbone interact. energy: -0.765
local terms energy: -313.155863
where:
bonds (distance) C4'-P energy: -55.073
bonds (distance) P-C4' energy: -50.283
flat angles C4'-P-C4' energy: -58.814
flat angles P-C4'-P energy: -45.564
tors. eta vs tors. theta energy: -103.422
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: 7, replica: 3
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -982.283859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.283859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.407642 (E_RNA)
where:
Base-Base interactions energy: -713.518
where: short stacking energy: -279.801
Base-Backbone interact. energy: 0.926
local terms energy: -277.815030
where:
bonds (distance) C4'-P energy: -40.655
bonds (distance) P-C4' energy: -66.676
flat angles C4'-P-C4' energy: -61.560
flat angles P-C4'-P energy: -26.751
tors. eta vs tors. theta energy: -82.172
Dist. restrs. and SS energy: 8.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -994.435195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.435195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.932179 (E_RNA)
where:
Base-Base interactions energy: -710.340
where: short stacking energy: -276.724
Base-Backbone interact. energy: 0.668
local terms energy: -292.260205
where:
bonds (distance) C4'-P energy: -52.750
bonds (distance) P-C4' energy: -52.098
flat angles C4'-P-C4' energy: -68.713
flat angles P-C4'-P energy: -44.189
tors. eta vs tors. theta energy: -74.512
Dist. restrs. and SS energy: 7.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -986.772528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.772528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.451940 (E_RNA)
where:
Base-Base interactions energy: -691.327
where: short stacking energy: -264.425
Base-Backbone interact. energy: -1.625
local terms energy: -296.499572
where:
bonds (distance) C4'-P energy: -61.991
bonds (distance) P-C4' energy: -57.197
flat angles C4'-P-C4' energy: -63.957
flat angles P-C4'-P energy: -36.933
tors. eta vs tors. theta energy: -76.421
Dist. restrs. and SS energy: 2.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -902.488886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.488886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.910261 (E_RNA)
where:
Base-Base interactions energy: -640.708
where: short stacking energy: -235.441
Base-Backbone interact. energy: -0.544
local terms energy: -268.657970
where:
bonds (distance) C4'-P energy: -46.307
bonds (distance) P-C4' energy: -55.139
flat angles C4'-P-C4' energy: -65.599
flat angles P-C4'-P energy: -34.983
tors. eta vs tors. theta energy: -66.630
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: 7
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -1304.616229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.616229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.044015 (E_RNA)
where:
Base-Base interactions energy: -906.233
where: short stacking energy: -368.098
Base-Backbone interact. energy: -0.946
local terms energy: -397.865054
where:
bonds (distance) C4'-P energy: -72.031
bonds (distance) P-C4' energy: -72.831
flat angles C4'-P-C4' energy: -81.563
flat angles P-C4'-P energy: -57.160
tors. eta vs tors. theta energy: -114.281
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: 2, replica: 8
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -1265.613039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.613039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.176334 (E_RNA)
where:
Base-Base interactions energy: -912.857
where: short stacking energy: -364.324
Base-Backbone interact. energy: -0.850
local terms energy: -352.469394
where:
bonds (distance) C4'-P energy: -65.786
bonds (distance) P-C4' energy: -58.859
flat angles C4'-P-C4' energy: -74.489
flat angles P-C4'-P energy: -45.189
tors. eta vs tors. theta energy: -108.147
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: 3, replica: 5
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -1248.178469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.178469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.066655 (E_RNA)
where:
Base-Base interactions energy: -879.554
where: short stacking energy: -358.884
Base-Backbone interact. energy: -1.632
local terms energy: -367.879858
where:
bonds (distance) C4'-P energy: -55.244
bonds (distance) P-C4' energy: -66.045
flat angles C4'-P-C4' energy: -84.105
flat angles P-C4'-P energy: -51.321
tors. eta vs tors. theta energy: -111.164
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: 1
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -1223.357170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.357170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.158201 (E_RNA)
where:
Base-Base interactions energy: -859.911
where: short stacking energy: -347.151
Base-Backbone interact. energy: -0.264
local terms energy: -363.982847
where:
bonds (distance) C4'-P energy: -68.938
bonds (distance) P-C4' energy: -60.966
flat angles C4'-P-C4' energy: -70.888
flat angles P-C4'-P energy: -55.914
tors. eta vs tors. theta energy: -107.277
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: 5, replica: 10
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -1142.088215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.088215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.344179 (E_RNA)
where:
Base-Base interactions energy: -817.565
where: short stacking energy: -322.889
Base-Backbone interact. energy: -1.868
local terms energy: -324.911147
where:
bonds (distance) C4'-P energy: -65.192
bonds (distance) P-C4' energy: -61.198
flat angles C4'-P-C4' energy: -72.460
flat angles P-C4'-P energy: -40.760
tors. eta vs tors. theta energy: -85.301
Dist. restrs. and SS energy: 2.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -1150.533283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.533283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.528990 (E_RNA)
where:
Base-Base interactions energy: -817.797
where: short stacking energy: -325.073
Base-Backbone interact. energy: -1.965
local terms energy: -332.767043
where:
bonds (distance) C4'-P energy: -45.572
bonds (distance) P-C4' energy: -62.657
flat angles C4'-P-C4' energy: -76.901
flat angles P-C4'-P energy: -51.489
tors. eta vs tors. theta energy: -96.148
Dist. restrs. and SS energy: 1.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -983.788736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.788736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.488580 (E_RNA)
where:
Base-Base interactions energy: -709.787
where: short stacking energy: -280.035
Base-Backbone interact. energy: -2.082
local terms energy: -279.619910
where:
bonds (distance) C4'-P energy: -55.157
bonds (distance) P-C4' energy: -51.620
flat angles C4'-P-C4' energy: -64.731
flat angles P-C4'-P energy: -41.437
tors. eta vs tors. theta energy: -66.675
Dist. restrs. and SS energy: 7.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -1032.330866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.330866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.061000 (E_RNA)
where:
Base-Base interactions energy: -739.959
where: short stacking energy: -291.467
Base-Backbone interact. energy: -0.212
local terms energy: -297.889448
where:
bonds (distance) C4'-P energy: -50.744
bonds (distance) P-C4' energy: -50.397
flat angles C4'-P-C4' energy: -71.887
flat angles P-C4'-P energy: -48.451
tors. eta vs tors. theta energy: -76.410
Dist. restrs. and SS energy: 5.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -969.736128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.736128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.053788 (E_RNA)
where:
Base-Base interactions energy: -681.329
where: short stacking energy: -262.447
Base-Backbone interact. energy: -1.695
local terms energy: -292.029243
where:
bonds (distance) C4'-P energy: -53.192
bonds (distance) P-C4' energy: -45.822
flat angles C4'-P-C4' energy: -75.541
flat angles P-C4'-P energy: -48.819
tors. eta vs tors. theta energy: -68.654
Dist. restrs. and SS energy: 5.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -957.424172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.424172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.818402 (E_RNA)
where:
Base-Base interactions energy: -674.223
where: short stacking energy: -253.643
Base-Backbone interact. energy: -0.666
local terms energy: -288.930104
where:
bonds (distance) C4'-P energy: -51.598
bonds (distance) P-C4' energy: -60.828
flat angles C4'-P-C4' energy: -66.736
flat angles P-C4'-P energy: -41.654
tors. eta vs tors. theta energy: -68.114
Dist. restrs. and SS energy: 6.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -1316.828589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.828589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.334334 (E_RNA)
where:
Base-Base interactions energy: -947.928
where: short stacking energy: -387.703
Base-Backbone interact. energy: 1.074
local terms energy: -370.479899
where:
bonds (distance) C4'-P energy: -64.049
bonds (distance) P-C4' energy: -60.018
flat angles C4'-P-C4' energy: -74.979
flat angles P-C4'-P energy: -59.406
tors. eta vs tors. theta energy: -112.028
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: 2, replica: 8
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -1282.471108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.471108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.980564 (E_RNA)
where:
Base-Base interactions energy: -902.480
where: short stacking energy: -372.970
Base-Backbone interact. energy: -0.760
local terms energy: -379.740194
where:
bonds (distance) C4'-P energy: -61.624
bonds (distance) P-C4' energy: -65.450
flat angles C4'-P-C4' energy: -79.641
flat angles P-C4'-P energy: -56.705
tors. eta vs tors. theta energy: -116.320
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: 3, replica: 5
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -1247.879872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.879872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.265094 (E_RNA)
where:
Base-Base interactions energy: -874.976
where: short stacking energy: -355.979
Base-Backbone interact. energy: -0.458
local terms energy: -372.831561
where:
bonds (distance) C4'-P energy: -63.999
bonds (distance) P-C4' energy: -67.582
flat angles C4'-P-C4' energy: -75.026
flat angles P-C4'-P energy: -59.063
tors. eta vs tors. theta energy: -107.163
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: 4, replica: 1
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -1217.365314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.365314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.751210 (E_RNA)
where:
Base-Base interactions energy: -855.362
where: short stacking energy: -363.401
Base-Backbone interact. energy: -1.654
local terms energy: -361.735172
where:
bonds (distance) C4'-P energy: -60.383
bonds (distance) P-C4' energy: -65.638
flat angles C4'-P-C4' energy: -80.291
flat angles P-C4'-P energy: -42.981
tors. eta vs tors. theta energy: -112.442
Dist. restrs. and SS energy: 1.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -1171.178577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.178577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.436815 (E_RNA)
where:
Base-Base interactions energy: -833.717
where: short stacking energy: -337.292
Base-Backbone interact. energy: -1.759
local terms energy: -336.961547
where:
bonds (distance) C4'-P energy: -59.290
bonds (distance) P-C4' energy: -60.678
flat angles C4'-P-C4' energy: -70.599
flat angles P-C4'-P energy: -42.405
tors. eta vs tors. theta energy: -103.989
Dist. restrs. and SS energy: 1.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -1101.360310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.360310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.515024 (E_RNA)
where:
Base-Base interactions energy: -786.982
where: short stacking energy: -289.049
Base-Backbone interact. energy: 0.160
local terms energy: -315.692741
where:
bonds (distance) C4'-P energy: -57.912
bonds (distance) P-C4' energy: -57.041
flat angles C4'-P-C4' energy: -61.583
flat angles P-C4'-P energy: -52.902
tors. eta vs tors. theta energy: -86.254
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: 7, replica: 6
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -1069.588475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.588475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.905136 (E_RNA)
where:
Base-Base interactions energy: -747.797
where: short stacking energy: -297.808
Base-Backbone interact. energy: -3.030
local terms energy: -322.078057
where:
bonds (distance) C4'-P energy: -49.946
bonds (distance) P-C4' energy: -66.865
flat angles C4'-P-C4' energy: -68.761
flat angles P-C4'-P energy: -49.345
tors. eta vs tors. theta energy: -87.161
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: 8, replica: 3
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -1008.582099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.582099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.348655 (E_RNA)
where:
Base-Base interactions energy: -718.784
where: short stacking energy: -258.441
Base-Backbone interact. energy: -0.801
local terms energy: -294.763655
where:
bonds (distance) C4'-P energy: -61.414
bonds (distance) P-C4' energy: -50.769
flat angles C4'-P-C4' energy: -63.858
flat angles P-C4'-P energy: -41.645
tors. eta vs tors. theta energy: -77.078
Dist. restrs. and SS energy: 5.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -986.150723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.150723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.189547 (E_RNA)
where:
Base-Base interactions energy: -730.549
where: short stacking energy: -285.038
Base-Backbone interact. energy: -0.367
local terms energy: -263.273693
where:
bonds (distance) C4'-P energy: -48.598
bonds (distance) P-C4' energy: -47.896
flat angles C4'-P-C4' energy: -65.123
flat angles P-C4'-P energy: -26.704
tors. eta vs tors. theta energy: -74.953
Dist. restrs. and SS energy: 8.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -912.932416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.932416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.055431 (E_RNA)
where:
Base-Base interactions energy: -648.066
where: short stacking energy: -245.471
Base-Backbone interact. energy: -1.365
local terms energy: -273.624084
where:
bonds (distance) C4'-P energy: -57.149
bonds (distance) P-C4' energy: -54.811
flat angles C4'-P-C4' energy: -65.405
flat angles P-C4'-P energy: -28.078
tors. eta vs tors. theta energy: -68.182
Dist. restrs. and SS energy: 10.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -1313.166592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.166592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.051787 (E_RNA)
where:
Base-Base interactions energy: -933.945
where: short stacking energy: -393.211
Base-Backbone interact. energy: -3.144
local terms energy: -376.962848
where:
bonds (distance) C4'-P energy: -63.849
bonds (distance) P-C4' energy: -73.636
flat angles C4'-P-C4' energy: -73.060
flat angles P-C4'-P energy: -52.165
tors. eta vs tors. theta energy: -114.254
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: 2, replica: 8
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -1287.519201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.519201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.838629 (E_RNA)
where:
Base-Base interactions energy: -906.863
where: short stacking energy: -376.305
Base-Backbone interact. energy: 0.723
local terms energy: -381.698827
where:
bonds (distance) C4'-P energy: -58.735
bonds (distance) P-C4' energy: -78.350
flat angles C4'-P-C4' energy: -77.465
flat angles P-C4'-P energy: -56.767
tors. eta vs tors. theta energy: -110.383
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: 3, replica: 5
=====================================
Write number: 153
Temperature: 1.000000
Total energy: -1241.749729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.749729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.207583 (E_RNA)
where:
Base-Base interactions energy: -874.745
where: short stacking energy: -368.615
Base-Backbone interact. energy: -1.412
local terms energy: -366.051028
where:
bonds (distance) C4'-P energy: -57.149
bonds (distance) P-C4' energy: -67.746
flat angles C4'-P-C4' energy: -77.581
flat angles P-C4'-P energy: -46.152
tors. eta vs tors. theta energy: -117.424
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -1230.563757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.563757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.595274 (E_RNA)
where:
Base-Base interactions energy: -879.317
where: short stacking energy: -354.819
Base-Backbone interact. energy: -1.487
local terms energy: -350.790987
where:
bonds (distance) C4'-P energy: -64.929
bonds (distance) P-C4' energy: -63.990
flat angles C4'-P-C4' energy: -74.124
flat angles P-C4'-P energy: -51.376
tors. eta vs tors. theta energy: -96.372
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: 5, replica: 2
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -1172.018062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.018062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.727434 (E_RNA)
where:
Base-Base interactions energy: -841.124
where: short stacking energy: -341.576
Base-Backbone interact. energy: -1.872
local terms energy: -330.732065
where:
bonds (distance) C4'-P energy: -53.322
bonds (distance) P-C4' energy: -57.406
flat angles C4'-P-C4' energy: -63.804
flat angles P-C4'-P energy: -48.106
tors. eta vs tors. theta energy: -108.094
Dist. restrs. and SS energy: 1.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -1084.378367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.378367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.342415 (E_RNA)
where:
Base-Base interactions energy: -766.381
where: short stacking energy: -306.471
Base-Backbone interact. energy: -0.044
local terms energy: -318.916690
where:
bonds (distance) C4'-P energy: -55.004
bonds (distance) P-C4' energy: -47.725
flat angles C4'-P-C4' energy: -72.267
flat angles P-C4'-P energy: -52.571
tors. eta vs tors. theta energy: -91.350
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: 7, replica: 6
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -1062.808443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.808443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.142929 (E_RNA)
where:
Base-Base interactions energy: -765.076
where: short stacking energy: -310.585
Base-Backbone interact. energy: 1.980
local terms energy: -309.442242
where:
bonds (distance) C4'-P energy: -54.564
bonds (distance) P-C4' energy: -52.789
flat angles C4'-P-C4' energy: -76.274
flat angles P-C4'-P energy: -34.831
tors. eta vs tors. theta energy: -90.984
Dist. restrs. and SS energy: 9.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -1008.493148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.493148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.815927 (E_RNA)
where:
Base-Base interactions energy: -736.407
where: short stacking energy: -284.758
Base-Backbone interact. energy: 1.992
local terms energy: -282.401392
where:
bonds (distance) C4'-P energy: -49.721
bonds (distance) P-C4' energy: -59.037
flat angles C4'-P-C4' energy: -65.071
flat angles P-C4'-P energy: -30.114
tors. eta vs tors. theta energy: -78.458
Dist. restrs. and SS energy: 8.323 (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: 4
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -982.888129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.888129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.906456 (E_RNA)
where:
Base-Base interactions energy: -709.513
where: short stacking energy: -295.454
Base-Backbone interact. energy: -0.976
local terms energy: -280.417634
where:
bonds (distance) C4'-P energy: -48.525
bonds (distance) P-C4' energy: -58.515
flat angles C4'-P-C4' energy: -59.863
flat angles P-C4'-P energy: -44.284
tors. eta vs tors. theta energy: -69.231
Dist. restrs. and SS energy: 8.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -912.538411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.538411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.653437 (E_RNA)
where:
Base-Base interactions energy: -664.906
where: short stacking energy: -264.751
Base-Backbone interact. energy: -0.185
local terms energy: -257.561854
where:
bonds (distance) C4'-P energy: -48.098
bonds (distance) P-C4' energy: -46.537
flat angles C4'-P-C4' energy: -57.286
flat angles P-C4'-P energy: -30.541
tors. eta vs tors. theta energy: -75.101
Dist. restrs. and SS energy: 10.115 (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: 7
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -1305.066138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.066138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.735356 (E_RNA)
where:
Base-Base interactions energy: -923.848
where: short stacking energy: -378.208
Base-Backbone interact. energy: -0.956
local terms energy: -380.931162
where:
bonds (distance) C4'-P energy: -64.601
bonds (distance) P-C4' energy: -72.439
flat angles C4'-P-C4' energy: -75.730
flat angles P-C4'-P energy: -57.193
tors. eta vs tors. theta energy: -110.968
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: 2, replica: 8
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -1294.171198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.171198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.513808 (E_RNA)
where:
Base-Base interactions energy: -922.608
where: short stacking energy: -381.033
Base-Backbone interact. energy: 1.837
local terms energy: -373.743071
where:
bonds (distance) C4'-P energy: -60.756
bonds (distance) P-C4' energy: -69.712
flat angles C4'-P-C4' energy: -79.526
flat angles P-C4'-P energy: -50.292
tors. eta vs tors. theta energy: -113.457
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: 3, replica: 1
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -1248.404831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.404831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.622850 (E_RNA)
where:
Base-Base interactions energy: -887.632
where: short stacking energy: -359.753
Base-Backbone interact. energy: -0.706
local terms energy: -361.285286
where:
bonds (distance) C4'-P energy: -66.906
bonds (distance) P-C4' energy: -68.072
flat angles C4'-P-C4' energy: -66.650
flat angles P-C4'-P energy: -47.037
tors. eta vs tors. theta energy: -112.621
Dist. restrs. and SS energy: 1.218 (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: 5
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -1222.743562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.743562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.505797 (E_RNA)
where:
Base-Base interactions energy: -874.707
where: short stacking energy: -359.958
Base-Backbone interact. energy: -1.741
local terms energy: -347.058189
where:
bonds (distance) C4'-P energy: -57.981
bonds (distance) P-C4' energy: -51.341
flat angles C4'-P-C4' energy: -68.574
flat angles P-C4'-P energy: -50.562
tors. eta vs tors. theta energy: -118.600
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: 5, replica: 2
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -1184.913080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.913080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.898414 (E_RNA)
where:
Base-Base interactions energy: -846.603
where: short stacking energy: -338.460
Base-Backbone interact. energy: -0.641
local terms energy: -338.654332
where:
bonds (distance) C4'-P energy: -61.477
bonds (distance) P-C4' energy: -61.965
flat angles C4'-P-C4' energy: -63.872
flat angles P-C4'-P energy: -44.624
tors. eta vs tors. theta energy: -106.716
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: 10
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -1072.274453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.274453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.689111 (E_RNA)
where:
Base-Base interactions energy: -767.874
where: short stacking energy: -301.811
Base-Backbone interact. energy: 2.375
local terms energy: -309.190676
where:
bonds (distance) C4'-P energy: -56.744
bonds (distance) P-C4' energy: -56.961
flat angles C4'-P-C4' energy: -64.912
flat angles P-C4'-P energy: -43.318
tors. eta vs tors. theta energy: -87.255
Dist. restrs. and SS energy: 2.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -1085.955726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.955726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.780707 (E_RNA)
where:
Base-Base interactions energy: -788.348
where: short stacking energy: -316.232
Base-Backbone interact. energy: 3.612
local terms energy: -304.044782
where:
bonds (distance) C4'-P energy: -49.747
bonds (distance) P-C4' energy: -51.838
flat angles C4'-P-C4' energy: -62.526
flat angles P-C4'-P energy: -48.557
tors. eta vs tors. theta energy: -91.376
Dist. restrs. and SS energy: 2.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -1019.713127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.713127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.099110 (E_RNA)
where:
Base-Base interactions energy: -724.521
where: short stacking energy: -271.641
Base-Backbone interact. energy: -1.901
local terms energy: -300.677809
where:
bonds (distance) C4'-P energy: -62.594
bonds (distance) P-C4' energy: -67.922
flat angles C4'-P-C4' energy: -64.189
flat angles P-C4'-P energy: -27.331
tors. eta vs tors. theta energy: -78.642
Dist. restrs. and SS energy: 7.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -1011.398026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.398026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.071218 (E_RNA)
where:
Base-Base interactions energy: -724.567
where: short stacking energy: -277.649
Base-Backbone interact. energy: -0.898
local terms energy: -287.605262
where:
bonds (distance) C4'-P energy: -51.861
bonds (distance) P-C4' energy: -60.847
flat angles C4'-P-C4' energy: -60.733
flat angles P-C4'-P energy: -43.438
tors. eta vs tors. theta energy: -70.727
Dist. restrs. and SS energy: 1.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -898.624682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.624682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.915011 (E_RNA)
where:
Base-Base interactions energy: -650.620
where: short stacking energy: -264.960
Base-Backbone interact. energy: 2.251
local terms energy: -265.546857
where:
bonds (distance) C4'-P energy: -60.731
bonds (distance) P-C4' energy: -49.575
flat angles C4'-P-C4' energy: -43.853
flat angles P-C4'-P energy: -37.095
tors. eta vs tors. theta energy: -74.294
Dist. restrs. and SS energy: 15.290 (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: 7
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -1306.576080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.576080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.980291 (E_RNA)
where:
Base-Base interactions energy: -913.444
where: short stacking energy: -381.674
Base-Backbone interact. energy: -0.132
local terms energy: -393.403497
where:
bonds (distance) C4'-P energy: -78.592
bonds (distance) P-C4' energy: -71.226
flat angles C4'-P-C4' energy: -80.905
flat angles P-C4'-P energy: -54.875
tors. eta vs tors. theta energy: -107.805
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: 1
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -1283.098235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.098235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.978179 (E_RNA)
where:
Base-Base interactions energy: -891.432
where: short stacking energy: -373.142
Base-Backbone interact. energy: -0.670
local terms energy: -391.877018
where:
bonds (distance) C4'-P energy: -75.040
bonds (distance) P-C4' energy: -67.020
flat angles C4'-P-C4' energy: -83.208
flat angles P-C4'-P energy: -60.049
tors. eta vs tors. theta energy: -106.560
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -1253.464722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.464722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.476955 (E_RNA)
where:
Base-Base interactions energy: -899.691
where: short stacking energy: -385.945
Base-Backbone interact. energy: 2.204
local terms energy: -357.990352
where:
bonds (distance) C4'-P energy: -59.459
bonds (distance) P-C4' energy: -60.793
flat angles C4'-P-C4' energy: -75.547
flat angles P-C4'-P energy: -48.651
tors. eta vs tors. theta energy: -113.540
Dist. restrs. and SS energy: 2.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -1186.574124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.574124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.219521 (E_RNA)
where:
Base-Base interactions energy: -842.851
where: short stacking energy: -335.945
Base-Backbone interact. energy: -2.029
local terms energy: -342.339511
where:
bonds (distance) C4'-P energy: -64.259
bonds (distance) P-C4' energy: -55.832
flat angles C4'-P-C4' energy: -74.135
flat angles P-C4'-P energy: -48.432
tors. eta vs tors. theta energy: -99.682
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -1220.315297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.315297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.214811 (E_RNA)
where:
Base-Base interactions energy: -863.686
where: short stacking energy: -353.725
Base-Backbone interact. energy: 2.064
local terms energy: -360.592315
where:
bonds (distance) C4'-P energy: -68.280
bonds (distance) P-C4' energy: -67.797
flat angles C4'-P-C4' energy: -68.677
flat angles P-C4'-P energy: -42.329
tors. eta vs tors. theta energy: -113.508
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: 6, replica: 6
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -1127.603257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.603257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.794799 (E_RNA)
where:
Base-Base interactions energy: -819.155
where: short stacking energy: -324.185
Base-Backbone interact. energy: -0.296
local terms energy: -311.339527
where:
bonds (distance) C4'-P energy: -67.407
bonds (distance) P-C4' energy: -55.547
flat angles C4'-P-C4' energy: -69.399
flat angles P-C4'-P energy: -32.124
tors. eta vs tors. theta energy: -86.863
Dist. restrs. and SS energy: 2.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -1040.282879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.282879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.958304 (E_RNA)
where:
Base-Base interactions energy: -737.682
where: short stacking energy: -290.829
Base-Backbone interact. energy: -0.724
local terms energy: -307.551720
where:
bonds (distance) C4'-P energy: -67.735
bonds (distance) P-C4' energy: -49.007
flat angles C4'-P-C4' energy: -68.510
flat angles P-C4'-P energy: -39.865
tors. eta vs tors. theta energy: -82.435
Dist. restrs. and SS energy: 5.675 (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: 3
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -1021.254254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.254254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.496816 (E_RNA)
where:
Base-Base interactions energy: -721.774
where: short stacking energy: -298.755
Base-Backbone interact. energy: -0.585
local terms energy: -306.138061
where:
bonds (distance) C4'-P energy: -54.349
bonds (distance) P-C4' energy: -64.155
flat angles C4'-P-C4' energy: -62.529
flat angles P-C4'-P energy: -38.397
tors. eta vs tors. theta energy: -86.707
Dist. restrs. and SS energy: 7.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -973.709410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.709410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.004734 (E_RNA)
where:
Base-Base interactions energy: -700.838
where: short stacking energy: -263.940
Base-Backbone interact. energy: -3.033
local terms energy: -272.133862
where:
bonds (distance) C4'-P energy: -47.765
bonds (distance) P-C4' energy: -53.685
flat angles C4'-P-C4' energy: -60.517
flat angles P-C4'-P energy: -41.056
tors. eta vs tors. theta energy: -69.111
Dist. restrs. and SS energy: 2.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -911.623667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.623667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.577647 (E_RNA)
where:
Base-Base interactions energy: -665.854
where: short stacking energy: -245.880
Base-Backbone interact. energy: 5.491
local terms energy: -260.214905
where:
bonds (distance) C4'-P energy: -55.514
bonds (distance) P-C4' energy: -63.616
flat angles C4'-P-C4' energy: -39.422
flat angles P-C4'-P energy: -39.426
tors. eta vs tors. theta energy: -62.237
Dist. restrs. and SS energy: 8.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -1308.392214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.392214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.049437 (E_RNA)
where:
Base-Base interactions energy: -911.334
where: short stacking energy: -383.033
Base-Backbone interact. energy: -0.176
local terms energy: -397.539422
where:
bonds (distance) C4'-P energy: -73.765
bonds (distance) P-C4' energy: -74.915
flat angles C4'-P-C4' energy: -77.754
flat angles P-C4'-P energy: -56.116
tors. eta vs tors. theta energy: -114.989
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: 2, replica: 1
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -1268.977335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.977335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.780770 (E_RNA)
where:
Base-Base interactions energy: -898.436
where: short stacking energy: -375.850
Base-Backbone interact. energy: -0.847
local terms energy: -370.498273
where:
bonds (distance) C4'-P energy: -61.381
bonds (distance) P-C4' energy: -66.840
flat angles C4'-P-C4' energy: -71.564
flat angles P-C4'-P energy: -59.854
tors. eta vs tors. theta energy: -110.859
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: 3, replica: 8
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -1274.872969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.872969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.437938 (E_RNA)
where:
Base-Base interactions energy: -897.270
where: short stacking energy: -365.052
Base-Backbone interact. energy: -0.791
local terms energy: -377.376546
where:
bonds (distance) C4'-P energy: -64.625
bonds (distance) P-C4' energy: -62.804
flat angles C4'-P-C4' energy: -80.409
flat angles P-C4'-P energy: -52.868
tors. eta vs tors. theta energy: -116.671
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: 2
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -1185.405409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.405409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.423894 (E_RNA)
where:
Base-Base interactions energy: -843.325
where: short stacking energy: -343.296
Base-Backbone interact. energy: -2.432
local terms energy: -340.667671
where:
bonds (distance) C4'-P energy: -50.454
bonds (distance) P-C4' energy: -63.388
flat angles C4'-P-C4' energy: -70.400
flat angles P-C4'-P energy: -56.845
tors. eta vs tors. theta energy: -99.580
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -1207.684470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.684470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.724463 (E_RNA)
where:
Base-Base interactions energy: -859.934
where: short stacking energy: -344.583
Base-Backbone interact. energy: -1.197
local terms energy: -347.594016
where:
bonds (distance) C4'-P energy: -63.446
bonds (distance) P-C4' energy: -51.404
flat angles C4'-P-C4' energy: -71.509
flat angles P-C4'-P energy: -50.487
tors. eta vs tors. theta energy: -110.747
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: 6, replica: 6
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -1128.007022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.007022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.460052 (E_RNA)
where:
Base-Base interactions energy: -819.675
where: short stacking energy: -310.620
Base-Backbone interact. energy: -0.227
local terms energy: -309.940877
where:
bonds (distance) C4'-P energy: -48.971
bonds (distance) P-C4' energy: -58.072
flat angles C4'-P-C4' energy: -67.370
flat angles P-C4'-P energy: -41.892
tors. eta vs tors. theta energy: -93.635
Dist. restrs. and SS energy: 1.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -1039.930834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.930834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.962437 (E_RNA)
where:
Base-Base interactions energy: -750.197
where: short stacking energy: -283.109
Base-Backbone interact. energy: -0.650
local terms energy: -296.116065
where:
bonds (distance) C4'-P energy: -52.852
bonds (distance) P-C4' energy: -56.436
flat angles C4'-P-C4' energy: -52.568
flat angles P-C4'-P energy: -50.009
tors. eta vs tors. theta energy: -84.251
Dist. restrs. and SS energy: 7.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -1042.245390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.245390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.800211 (E_RNA)
where:
Base-Base interactions energy: -757.748
where: short stacking energy: -294.846
Base-Backbone interact. energy: 1.456
local terms energy: -291.507758
where:
bonds (distance) C4'-P energy: -48.361
bonds (distance) P-C4' energy: -52.997
flat angles C4'-P-C4' energy: -60.715
flat angles P-C4'-P energy: -48.880
tors. eta vs tors. theta energy: -80.555
Dist. restrs. and SS energy: 5.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -953.406188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.406188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.277707 (E_RNA)
where:
Base-Base interactions energy: -670.718
where: short stacking energy: -260.460
Base-Backbone interact. energy: -3.132
local terms energy: -283.428383
where:
bonds (distance) C4'-P energy: -54.174
bonds (distance) P-C4' energy: -62.923
flat angles C4'-P-C4' energy: -60.160
flat angles P-C4'-P energy: -37.968
tors. eta vs tors. theta energy: -68.203
Dist. restrs. and SS energy: 3.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -907.797747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.797747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.359390 (E_RNA)
where:
Base-Base interactions energy: -669.634
where: short stacking energy: -251.973
Base-Backbone interact. energy: -1.652
local terms energy: -243.074055
where:
bonds (distance) C4'-P energy: -46.006
bonds (distance) P-C4' energy: -41.757
flat angles C4'-P-C4' energy: -48.241
flat angles P-C4'-P energy: -43.182
tors. eta vs tors. theta energy: -63.889
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: 7
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -1296.147392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.147392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.660815 (E_RNA)
where:
Base-Base interactions energy: -926.423
where: short stacking energy: -391.998
Base-Backbone interact. energy: -0.353
local terms energy: -369.884749
where:
bonds (distance) C4'-P energy: -67.634
bonds (distance) P-C4' energy: -61.788
flat angles C4'-P-C4' energy: -79.031
flat angles P-C4'-P energy: -45.440
tors. eta vs tors. theta energy: -115.992
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: 2, replica: 1
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -1284.573627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.573627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.136290 (E_RNA)
where:
Base-Base interactions energy: -897.150
where: short stacking energy: -374.403
Base-Backbone interact. energy: -0.883
local terms energy: -387.103228
where:
bonds (distance) C4'-P energy: -65.625
bonds (distance) P-C4' energy: -71.000
flat angles C4'-P-C4' energy: -77.972
flat angles P-C4'-P energy: -56.528
tors. eta vs tors. theta energy: -115.977
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: 3, replica: 8
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -1244.331251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.331251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.163125 (E_RNA)
where:
Base-Base interactions energy: -877.883
where: short stacking energy: -356.000
Base-Backbone interact. energy: 0.285
local terms energy: -367.564590
where:
bonds (distance) C4'-P energy: -58.159
bonds (distance) P-C4' energy: -68.226
flat angles C4'-P-C4' energy: -71.893
flat angles P-C4'-P energy: -62.173
tors. eta vs tors. theta energy: -107.113
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: 4, replica: 5
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -1214.067636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.067636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.968277 (E_RNA)
where:
Base-Base interactions energy: -871.431
where: short stacking energy: -344.532
Base-Backbone interact. energy: -1.552
local terms energy: -341.984640
where:
bonds (distance) C4'-P energy: -64.987
bonds (distance) P-C4' energy: -56.707
flat angles C4'-P-C4' energy: -69.157
flat angles P-C4'-P energy: -48.964
tors. eta vs tors. theta energy: -102.170
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: 5, replica: 2
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -1148.018135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.018135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.630179 (E_RNA)
where:
Base-Base interactions energy: -820.777
where: short stacking energy: -332.297
Base-Backbone interact. energy: 0.375
local terms energy: -329.228178
where:
bonds (distance) C4'-P energy: -48.638
bonds (distance) P-C4' energy: -61.357
flat angles C4'-P-C4' energy: -66.197
flat angles P-C4'-P energy: -53.266
tors. eta vs tors. theta energy: -99.770
Dist. restrs. and SS energy: 1.612 (S_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: 157
Temperature: 1.150000
Total energy: -1113.064685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.064685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.265800 (E_RNA)
where:
Base-Base interactions energy: -792.339
where: short stacking energy: -318.833
Base-Backbone interact. energy: 0.952
local terms energy: -323.879496
where:
bonds (distance) C4'-P energy: -49.092
bonds (distance) P-C4' energy: -74.184
flat angles C4'-P-C4' energy: -63.229
flat angles P-C4'-P energy: -44.070
tors. eta vs tors. theta energy: -93.305
Dist. restrs. and SS energy: 2.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -1034.421257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.421257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.487896 (E_RNA)
where:
Base-Base interactions energy: -733.822
where: short stacking energy: -270.592
Base-Backbone interact. energy: 2.393
local terms energy: -314.059316
where:
bonds (distance) C4'-P energy: -54.730
bonds (distance) P-C4' energy: -57.318
flat angles C4'-P-C4' energy: -68.098
flat angles P-C4'-P energy: -55.638
tors. eta vs tors. theta energy: -78.275
Dist. restrs. and SS energy: 11.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -1039.847571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.847571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.698985 (E_RNA)
where:
Base-Base interactions energy: -736.869
where: short stacking energy: -280.522
Base-Backbone interact. energy: 0.097
local terms energy: -307.927216
where:
bonds (distance) C4'-P energy: -57.395
bonds (distance) P-C4' energy: -61.226
flat angles C4'-P-C4' energy: -67.652
flat angles P-C4'-P energy: -44.429
tors. eta vs tors. theta energy: -77.225
Dist. restrs. and SS energy: 4.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -976.102769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.102769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.701577 (E_RNA)
where:
Base-Base interactions energy: -704.199
where: short stacking energy: -255.829
Base-Backbone interact. energy: -1.574
local terms energy: -275.928229
where:
bonds (distance) C4'-P energy: -52.502
bonds (distance) P-C4' energy: -52.864
flat angles C4'-P-C4' energy: -59.552
flat angles P-C4'-P energy: -42.952
tors. eta vs tors. theta energy: -68.058
Dist. restrs. and SS energy: 5.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -930.874621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.874621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.145833 (E_RNA)
where:
Base-Base interactions energy: -666.847
where: short stacking energy: -260.416
Base-Backbone interact. energy: -1.737
local terms energy: -271.562045
where:
bonds (distance) C4'-P energy: -51.934
bonds (distance) P-C4' energy: -49.299
flat angles C4'-P-C4' energy: -67.719
flat angles P-C4'-P energy: -35.898
tors. eta vs tors. theta energy: -66.712
Dist. restrs. and SS energy: 9.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -1315.408414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.408414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.064018 (E_RNA)
where:
Base-Base interactions energy: -908.936
where: short stacking energy: -384.654
Base-Backbone interact. energy: -1.295
local terms energy: -406.833202
where:
bonds (distance) C4'-P energy: -73.781
bonds (distance) P-C4' energy: -74.265
flat angles C4'-P-C4' energy: -75.325
flat angles P-C4'-P energy: -63.236
tors. eta vs tors. theta energy: -120.226
Dist. restrs. and SS energy: 1.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -1302.451945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.451945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.933434 (E_RNA)
where:
Base-Base interactions energy: -915.748
where: short stacking energy: -380.573
Base-Backbone interact. energy: -0.038
local terms energy: -387.146524
where:
bonds (distance) C4'-P energy: -64.028
bonds (distance) P-C4' energy: -70.539
flat angles C4'-P-C4' energy: -82.260
flat angles P-C4'-P energy: -52.661
tors. eta vs tors. theta energy: -117.659
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: 5
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -1244.242455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.242455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.799608 (E_RNA)
where:
Base-Base interactions energy: -896.792
where: short stacking energy: -361.086
Base-Backbone interact. energy: -0.722
local terms energy: -347.285607
where:
bonds (distance) C4'-P energy: -63.483
bonds (distance) P-C4' energy: -62.913
flat angles C4'-P-C4' energy: -68.831
flat angles P-C4'-P energy: -48.519
tors. eta vs tors. theta energy: -103.539
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: 4, replica: 8
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -1253.617469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.617469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.925813 (E_RNA)
where:
Base-Base interactions energy: -871.169
where: short stacking energy: -355.883
Base-Backbone interact. energy: -0.196
local terms energy: -383.560546
where:
bonds (distance) C4'-P energy: -66.886
bonds (distance) P-C4' energy: -66.231
flat angles C4'-P-C4' energy: -72.931
flat angles P-C4'-P energy: -60.075
tors. eta vs tors. theta energy: -117.438
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: 5, replica: 6
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -1132.871212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.871212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.002333 (E_RNA)
where:
Base-Base interactions energy: -801.112
where: short stacking energy: -317.060
Base-Backbone interact. energy: -1.898
local terms energy: -332.993118
where:
bonds (distance) C4'-P energy: -53.553
bonds (distance) P-C4' energy: -62.045
flat angles C4'-P-C4' energy: -71.661
flat angles P-C4'-P energy: -49.978
tors. eta vs tors. theta energy: -95.756
Dist. restrs. and SS energy: 3.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -1196.014173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.014173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.726365 (E_RNA)
where:
Base-Base interactions energy: -852.857
where: short stacking energy: -344.029
Base-Backbone interact. energy: -0.923
local terms energy: -342.946302
where:
bonds (distance) C4'-P energy: -59.537
bonds (distance) P-C4' energy: -56.774
flat angles C4'-P-C4' energy: -75.946
flat angles P-C4'-P energy: -50.716
tors. eta vs tors. theta energy: -99.973
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: 7, replica: 10
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -1049.096297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.096297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.179003 (E_RNA)
where:
Base-Base interactions energy: -779.122
where: short stacking energy: -297.545
Base-Backbone interact. energy: 3.530
local terms energy: -275.586607
where:
bonds (distance) C4'-P energy: -37.455
bonds (distance) P-C4' energy: -48.890
flat angles C4'-P-C4' energy: -66.481
flat angles P-C4'-P energy: -47.624
tors. eta vs tors. theta energy: -75.137
Dist. restrs. and SS energy: 2.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -981.347529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.347529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.675172 (E_RNA)
where:
Base-Base interactions energy: -705.533
where: short stacking energy: -270.852
Base-Backbone interact. energy: -0.044
local terms energy: -283.097793
where:
bonds (distance) C4'-P energy: -45.301
bonds (distance) P-C4' energy: -51.541
flat angles C4'-P-C4' energy: -62.929
flat angles P-C4'-P energy: -42.087
tors. eta vs tors. theta energy: -81.240
Dist. restrs. and SS energy: 7.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -995.958333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.958333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.686006 (E_RNA)
where:
Base-Base interactions energy: -709.923
where: short stacking energy: -277.169
Base-Backbone interact. energy: 5.069
local terms energy: -296.832347
where:
bonds (distance) C4'-P energy: -59.755
bonds (distance) P-C4' energy: -59.917
flat angles C4'-P-C4' energy: -65.532
flat angles P-C4'-P energy: -47.195
tors. eta vs tors. theta energy: -64.434
Dist. restrs. and SS energy: 5.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -894.915865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.915865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.450387 (E_RNA)
where:
Base-Base interactions energy: -637.607
where: short stacking energy: -238.743
Base-Backbone interact. energy: 0.331
local terms energy: -273.174713
where:
bonds (distance) C4'-P energy: -52.062
bonds (distance) P-C4' energy: -55.688
flat angles C4'-P-C4' energy: -53.358
flat angles P-C4'-P energy: -36.405
tors. eta vs tors. theta energy: -75.661
Dist. restrs. and SS energy: 15.535 (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: 1
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -1288.781005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.781005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.791277 (E_RNA)
where:
Base-Base interactions energy: -898.052
where: short stacking energy: -377.609
Base-Backbone interact. energy: -0.753
local terms energy: -390.985609
where:
bonds (distance) C4'-P energy: -75.217
bonds (distance) P-C4' energy: -67.963
flat angles C4'-P-C4' energy: -75.215
flat angles P-C4'-P energy: -58.142
tors. eta vs tors. theta energy: -114.450
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -1285.213586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.213586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.117171 (E_RNA)
where:
Base-Base interactions energy: -899.372
where: short stacking energy: -380.757
Base-Backbone interact. energy: -0.840
local terms energy: -385.904899
where:
bonds (distance) C4'-P energy: -68.921
bonds (distance) P-C4' energy: -60.228
flat angles C4'-P-C4' energy: -77.438
flat angles P-C4'-P energy: -56.784
tors. eta vs tors. theta energy: -122.533
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: 3, replica: 5
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -1239.758154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.758154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.645084 (E_RNA)
where:
Base-Base interactions energy: -870.602
where: short stacking energy: -366.903
Base-Backbone interact. energy: -1.083
local terms energy: -370.093871
where:
bonds (distance) C4'-P energy: -67.672
bonds (distance) P-C4' energy: -59.180
flat angles C4'-P-C4' energy: -72.977
flat angles P-C4'-P energy: -54.985
tors. eta vs tors. theta energy: -115.279
Dist. restrs. and SS energy: 1.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -1233.256835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.256835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.055360 (E_RNA)
where:
Base-Base interactions energy: -878.613
where: short stacking energy: -367.600
Base-Backbone interact. energy: -0.548
local terms energy: -354.894419
where:
bonds (distance) C4'-P energy: -57.492
bonds (distance) P-C4' energy: -56.987
flat angles C4'-P-C4' energy: -75.003
flat angles P-C4'-P energy: -51.093
tors. eta vs tors. theta energy: -114.320
Dist. restrs. and SS energy: 0.799 (S_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: 159
Temperature: 1.100000
Total energy: -1159.478115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.478115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.420876 (E_RNA)
where:
Base-Base interactions energy: -834.745
where: short stacking energy: -336.459
Base-Backbone interact. energy: -0.291
local terms energy: -325.745370
where:
bonds (distance) C4'-P energy: -57.761
bonds (distance) P-C4' energy: -52.714
flat angles C4'-P-C4' energy: -70.809
flat angles P-C4'-P energy: -44.597
tors. eta vs tors. theta energy: -99.864
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -1162.875830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.875830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.725593 (E_RNA)
where:
Base-Base interactions energy: -815.971
where: short stacking energy: -326.286
Base-Backbone interact. energy: -0.319
local terms energy: -348.435562
where:
bonds (distance) C4'-P energy: -49.008
bonds (distance) P-C4' energy: -67.975
flat angles C4'-P-C4' energy: -73.723
flat angles P-C4'-P energy: -54.768
tors. eta vs tors. theta energy: -102.961
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: 7, replica: 10
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -1041.644046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.644046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.584473 (E_RNA)
where:
Base-Base interactions energy: -749.117
where: short stacking energy: -301.018
Base-Backbone interact. energy: 1.695
local terms energy: -297.161939
where:
bonds (distance) C4'-P energy: -50.835
bonds (distance) P-C4' energy: -51.435
flat angles C4'-P-C4' energy: -71.702
flat angles P-C4'-P energy: -41.376
tors. eta vs tors. theta energy: -81.814
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: 3
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -1002.176591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.176591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.271385 (E_RNA)
where:
Base-Base interactions energy: -732.352
where: short stacking energy: -280.258
Base-Backbone interact. energy: 2.722
local terms energy: -283.642186
where:
bonds (distance) C4'-P energy: -48.996
bonds (distance) P-C4' energy: -51.207
flat angles C4'-P-C4' energy: -59.948
flat angles P-C4'-P energy: -45.538
tors. eta vs tors. theta energy: -77.952
Dist. restrs. and SS energy: 11.095 (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: 4
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -1001.473639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.473639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.237367 (E_RNA)
where:
Base-Base interactions energy: -703.599
where: short stacking energy: -273.541
Base-Backbone interact. energy: -1.151
local terms energy: -305.487193
where:
bonds (distance) C4'-P energy: -60.159
bonds (distance) P-C4' energy: -57.363
flat angles C4'-P-C4' energy: -65.032
flat angles P-C4'-P energy: -46.256
tors. eta vs tors. theta energy: -76.677
Dist. restrs. and SS energy: 8.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -896.991674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.991674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.886417 (E_RNA)
where:
Base-Base interactions energy: -637.344
where: short stacking energy: -236.492
Base-Backbone interact. energy: -0.336
local terms energy: -268.206270
where:
bonds (distance) C4'-P energy: -51.048
bonds (distance) P-C4' energy: -63.197
flat angles C4'-P-C4' energy: -61.400
flat angles P-C4'-P energy: -41.161
tors. eta vs tors. theta energy: -51.401
Dist. restrs. and SS energy: 8.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -1305.083646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.083646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.581581 (E_RNA)
where:
Base-Base interactions energy: -914.351
where: short stacking energy: -376.346
Base-Backbone interact. energy: -0.736
local terms energy: -390.494309
where:
bonds (distance) C4'-P energy: -70.119
bonds (distance) P-C4' energy: -71.074
flat angles C4'-P-C4' energy: -75.798
flat angles P-C4'-P energy: -59.427
tors. eta vs tors. theta energy: -114.076
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: 2, replica: 7
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -1283.220855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.220855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.056271 (E_RNA)
where:
Base-Base interactions energy: -896.665
where: short stacking energy: -373.431
Base-Backbone interact. energy: -0.374
local terms energy: -387.017438
where:
bonds (distance) C4'-P energy: -72.219
bonds (distance) P-C4' energy: -60.845
flat angles C4'-P-C4' energy: -79.462
flat angles P-C4'-P energy: -55.424
tors. eta vs tors. theta energy: -119.068
Dist. restrs. and SS energy: 0.835 (S_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: 160
Temperature: 1.000000
Total energy: -1253.624234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.624234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.265177 (E_RNA)
where:
Base-Base interactions energy: -885.715
where: short stacking energy: -376.271
Base-Backbone interact. energy: -0.989
local terms energy: -367.561444
where:
bonds (distance) C4'-P energy: -61.173
bonds (distance) P-C4' energy: -74.880
flat angles C4'-P-C4' energy: -69.593
flat angles P-C4'-P energy: -52.695
tors. eta vs tors. theta energy: -109.221
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: 4, replica: 5
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -1223.095600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.095600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.154619 (E_RNA)
where:
Base-Base interactions energy: -870.791
where: short stacking energy: -377.299
Base-Backbone interact. energy: -0.414
local terms energy: -352.950004
where:
bonds (distance) C4'-P energy: -62.516
bonds (distance) P-C4' energy: -64.795
flat angles C4'-P-C4' energy: -63.409
flat angles P-C4'-P energy: -45.870
tors. eta vs tors. theta energy: -116.360
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: 5, replica: 2
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -1198.400353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.400353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.435870 (E_RNA)
where:
Base-Base interactions energy: -850.841
where: short stacking energy: -341.945
Base-Backbone interact. energy: -1.159
local terms energy: -347.435881
where:
bonds (distance) C4'-P energy: -64.195
bonds (distance) P-C4' energy: -60.395
flat angles C4'-P-C4' energy: -69.094
flat angles P-C4'-P energy: -46.590
tors. eta vs tors. theta energy: -107.163
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: 6, replica: 6
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -1143.470736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.470736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.703717 (E_RNA)
where:
Base-Base interactions energy: -821.027
where: short stacking energy: -328.038
Base-Backbone interact. energy: 0.573
local terms energy: -324.249225
where:
bonds (distance) C4'-P energy: -63.175
bonds (distance) P-C4' energy: -60.059
flat angles C4'-P-C4' energy: -71.992
flat angles P-C4'-P energy: -34.831
tors. eta vs tors. theta energy: -94.192
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: 7, replica: 10
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -1062.102249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.102249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.630781 (E_RNA)
where:
Base-Base interactions energy: -752.584
where: short stacking energy: -311.408
Base-Backbone interact. energy: -1.424
local terms energy: -315.623298
where:
bonds (distance) C4'-P energy: -53.668
bonds (distance) P-C4' energy: -56.220
flat angles C4'-P-C4' energy: -58.529
flat angles P-C4'-P energy: -59.176
tors. eta vs tors. theta energy: -88.030
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: 8, replica: 3
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -957.529473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.529473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.316917 (E_RNA)
where:
Base-Base interactions energy: -684.520
where: short stacking energy: -235.050
Base-Backbone interact. energy: 0.317
local terms energy: -283.113832
where:
bonds (distance) C4'-P energy: -66.271
bonds (distance) P-C4' energy: -51.080
flat angles C4'-P-C4' energy: -51.130
flat angles P-C4'-P energy: -46.347
tors. eta vs tors. theta energy: -68.286
Dist. restrs. and SS energy: 9.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -962.221879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.221879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.530934 (E_RNA)
where:
Base-Base interactions energy: -698.681
where: short stacking energy: -275.182
Base-Backbone interact. energy: 4.090
local terms energy: -274.940272
where:
bonds (distance) C4'-P energy: -56.771
bonds (distance) P-C4' energy: -56.597
flat angles C4'-P-C4' energy: -60.381
flat angles P-C4'-P energy: -26.449
tors. eta vs tors. theta energy: -74.742
Dist. restrs. and SS energy: 7.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -955.252573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.252573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.935071 (E_RNA)
where:
Base-Base interactions energy: -694.495
where: short stacking energy: -245.681
Base-Backbone interact. energy: -0.898
local terms energy: -268.541673
where:
bonds (distance) C4'-P energy: -56.135
bonds (distance) P-C4' energy: -56.761
flat angles C4'-P-C4' energy: -57.960
flat angles P-C4'-P energy: -33.703
tors. eta vs tors. theta energy: -63.983
Dist. restrs. and SS energy: 8.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -1323.130069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.130069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.045846 (E_RNA)
where:
Base-Base interactions energy: -935.133
where: short stacking energy: -386.412
Base-Backbone interact. energy: 0.080
local terms energy: -388.992668
where:
bonds (distance) C4'-P energy: -65.814
bonds (distance) P-C4' energy: -71.524
flat angles C4'-P-C4' energy: -81.581
flat angles P-C4'-P energy: -52.879
tors. eta vs tors. theta energy: -117.195
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: 2, replica: 7
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -1278.074330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.074330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.900266 (E_RNA)
where:
Base-Base interactions energy: -896.663
where: short stacking energy: -374.655
Base-Backbone interact. energy: -0.674
local terms energy: -381.562809
where:
bonds (distance) C4'-P energy: -71.998
bonds (distance) P-C4' energy: -71.967
flat angles C4'-P-C4' energy: -71.096
flat angles P-C4'-P energy: -53.703
tors. eta vs tors. theta energy: -112.799
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: 3, replica: 8
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -1255.731680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.731680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.715357 (E_RNA)
where:
Base-Base interactions energy: -887.998
where: short stacking energy: -374.959
Base-Backbone interact. energy: -0.789
local terms energy: -367.928132
where:
bonds (distance) C4'-P energy: -62.277
bonds (distance) P-C4' energy: -64.849
flat angles C4'-P-C4' energy: -80.626
flat angles P-C4'-P energy: -47.925
tors. eta vs tors. theta energy: -112.251
Dist. restrs. and SS energy: 0.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -1214.056762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.056762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.188259 (E_RNA)
where:
Base-Base interactions energy: -875.963
where: short stacking energy: -366.307
Base-Backbone interact. energy: -1.536
local terms energy: -337.688908
where:
bonds (distance) C4'-P energy: -59.322
bonds (distance) P-C4' energy: -61.098
flat angles C4'-P-C4' energy: -69.494
flat angles P-C4'-P energy: -43.397
tors. eta vs tors. theta energy: -104.378
Dist. restrs. and SS energy: 1.131 (S_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: 161
Temperature: 1.100000
Total energy: -1184.529319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.529319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.771587 (E_RNA)
where:
Base-Base interactions energy: -858.324
where: short stacking energy: -354.113
Base-Backbone interact. energy: 2.877
local terms energy: -330.324601
where:
bonds (distance) C4'-P energy: -55.289
bonds (distance) P-C4' energy: -56.695
flat angles C4'-P-C4' energy: -59.160
flat angles P-C4'-P energy: -46.726
tors. eta vs tors. theta energy: -112.454
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: 6, replica: 6
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -1110.727636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.727636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.161043 (E_RNA)
where:
Base-Base interactions energy: -808.428
where: short stacking energy: -341.118
Base-Backbone interact. energy: -2.210
local terms energy: -301.522616
where:
bonds (distance) C4'-P energy: -48.284
bonds (distance) P-C4' energy: -46.078
flat angles C4'-P-C4' energy: -69.993
flat angles P-C4'-P energy: -40.128
tors. eta vs tors. theta energy: -97.040
Dist. restrs. and SS energy: 1.433 (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: 10
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -1076.368787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.368787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.885921 (E_RNA)
where:
Base-Base interactions energy: -777.232
where: short stacking energy: -323.309
Base-Backbone interact. energy: -0.787
local terms energy: -305.866596
where:
bonds (distance) C4'-P energy: -48.204
bonds (distance) P-C4' energy: -55.166
flat angles C4'-P-C4' energy: -67.250
flat angles P-C4'-P energy: -44.438
tors. eta vs tors. theta energy: -90.809
Dist. restrs. and SS energy: 7.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -970.116708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.116708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.763609 (E_RNA)
where:
Base-Base interactions energy: -703.089
where: short stacking energy: -255.723
Base-Backbone interact. energy: -1.036
local terms energy: -275.639048
where:
bonds (distance) C4'-P energy: -51.503
bonds (distance) P-C4' energy: -61.384
flat angles C4'-P-C4' energy: -60.746
flat angles P-C4'-P energy: -30.828
tors. eta vs tors. theta energy: -71.178
Dist. restrs. and SS energy: 9.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -949.766631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.766631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.434038 (E_RNA)
where:
Base-Base interactions energy: -683.919
where: short stacking energy: -264.556
Base-Backbone interact. energy: 2.100
local terms energy: -280.614805
where:
bonds (distance) C4'-P energy: -55.591
bonds (distance) P-C4' energy: -53.920
flat angles C4'-P-C4' energy: -61.773
flat angles P-C4'-P energy: -35.339
tors. eta vs tors. theta energy: -73.991
Dist. restrs. and SS energy: 12.667 (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: 4
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -921.701241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.701241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.128503 (E_RNA)
where:
Base-Base interactions energy: -654.577
where: short stacking energy: -256.184
Base-Backbone interact. energy: 0.358
local terms energy: -275.909065
where:
bonds (distance) C4'-P energy: -61.751
bonds (distance) P-C4' energy: -45.799
flat angles C4'-P-C4' energy: -59.139
flat angles P-C4'-P energy: -45.460
tors. eta vs tors. theta energy: -63.759
Dist. restrs. and SS energy: 8.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -1302.640380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.640380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.609044 (E_RNA)
where:
Base-Base interactions energy: -916.423
where: short stacking energy: -379.505
Base-Backbone interact. energy: -0.746
local terms energy: -386.440144
where:
bonds (distance) C4'-P energy: -65.821
bonds (distance) P-C4' energy: -70.667
flat angles C4'-P-C4' energy: -73.868
flat angles P-C4'-P energy: -60.820
tors. eta vs tors. theta energy: -115.265
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: 2, replica: 7
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -1277.490131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.490131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.029785 (E_RNA)
where:
Base-Base interactions energy: -887.573
where: short stacking energy: -365.289
Base-Backbone interact. energy: -0.418
local terms energy: -390.038411
where:
bonds (distance) C4'-P energy: -72.969
bonds (distance) P-C4' energy: -74.385
flat angles C4'-P-C4' energy: -74.783
flat angles P-C4'-P energy: -55.358
tors. eta vs tors. theta energy: -112.543
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: 3, replica: 8
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -1266.329278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.329278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.584663 (E_RNA)
where:
Base-Base interactions energy: -883.261
where: short stacking energy: -375.412
Base-Backbone interact. energy: 0.462
local terms energy: -384.785716
where:
bonds (distance) C4'-P energy: -65.005
bonds (distance) P-C4' energy: -70.118
flat angles C4'-P-C4' energy: -76.445
flat angles P-C4'-P energy: -52.845
tors. eta vs tors. theta energy: -120.373
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: 4, replica: 2
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -1228.459262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.459262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.998376 (E_RNA)
where:
Base-Base interactions energy: -865.969
where: short stacking energy: -360.730
Base-Backbone interact. energy: -0.161
local terms energy: -362.910202
where:
bonds (distance) C4'-P energy: -57.846
bonds (distance) P-C4' energy: -63.878
flat angles C4'-P-C4' energy: -73.645
flat angles P-C4'-P energy: -56.165
tors. eta vs tors. theta energy: -111.376
Dist. restrs. and SS energy: 0.539 (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: 5
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -1171.507565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.507565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.113213 (E_RNA)
where:
Base-Base interactions energy: -840.799
where: short stacking energy: -315.271
Base-Backbone interact. energy: 0.390
local terms energy: -332.703943
where:
bonds (distance) C4'-P energy: -55.484
bonds (distance) P-C4' energy: -65.689
flat angles C4'-P-C4' energy: -69.914
flat angles P-C4'-P energy: -43.331
tors. eta vs tors. theta energy: -98.285
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: 6, replica: 6
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -1139.042824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.042824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.188978 (E_RNA)
where:
Base-Base interactions energy: -815.418
where: short stacking energy: -330.420
Base-Backbone interact. energy: -1.057
local terms energy: -324.714467
where:
bonds (distance) C4'-P energy: -59.561
bonds (distance) P-C4' energy: -60.621
flat angles C4'-P-C4' energy: -69.001
flat angles P-C4'-P energy: -46.650
tors. eta vs tors. theta energy: -88.881
Dist. restrs. and SS energy: 2.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -1060.170192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.170192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.124394 (E_RNA)
where:
Base-Base interactions energy: -750.826
where: short stacking energy: -293.612
Base-Backbone interact. energy: -2.766
local terms energy: -313.531865
where:
bonds (distance) C4'-P energy: -64.435
bonds (distance) P-C4' energy: -59.752
flat angles C4'-P-C4' energy: -66.814
flat angles P-C4'-P energy: -44.577
tors. eta vs tors. theta energy: -77.954
Dist. restrs. and SS energy: 6.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -967.124588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.124588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.350207 (E_RNA)
where:
Base-Base interactions energy: -689.805
where: short stacking energy: -276.591
Base-Backbone interact. energy: 5.080
local terms energy: -291.625214
where:
bonds (distance) C4'-P energy: -50.966
bonds (distance) P-C4' energy: -67.398
flat angles C4'-P-C4' energy: -61.373
flat angles P-C4'-P energy: -34.553
tors. eta vs tors. theta energy: -77.336
Dist. restrs. and SS energy: 9.226 (S_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: 162
Temperature: 1.300000
Total energy: -978.936020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.936020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.808907 (E_RNA)
where:
Base-Base interactions energy: -701.592
where: short stacking energy: -261.631
Base-Backbone interact. energy: -0.498
local terms energy: -279.718642
where:
bonds (distance) C4'-P energy: -57.272
bonds (distance) P-C4' energy: -50.157
flat angles C4'-P-C4' energy: -64.646
flat angles P-C4'-P energy: -37.489
tors. eta vs tors. theta energy: -70.155
Dist. restrs. and SS energy: 2.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -924.006974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.006974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.655042 (E_RNA)
where:
Base-Base interactions energy: -658.878
where: short stacking energy: -248.279
Base-Backbone interact. energy: 0.259
local terms energy: -273.036057
where:
bonds (distance) C4'-P energy: -68.321
bonds (distance) P-C4' energy: -41.576
flat angles C4'-P-C4' energy: -63.034
flat angles P-C4'-P energy: -29.545
tors. eta vs tors. theta energy: -70.560
Dist. restrs. and SS energy: 7.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -1292.360343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.360343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.259498 (E_RNA)
where:
Base-Base interactions energy: -924.354
where: short stacking energy: -391.805
Base-Backbone interact. energy: -0.474
local terms energy: -368.431287
where:
bonds (distance) C4'-P energy: -61.827
bonds (distance) P-C4' energy: -59.501
flat angles C4'-P-C4' energy: -79.214
flat angles P-C4'-P energy: -48.392
tors. eta vs tors. theta energy: -119.498
Dist. restrs. and SS energy: 0.899 (S_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: 163
Temperature: 0.950000
Total energy: -1278.265148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.265148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.965836 (E_RNA)
where:
Base-Base interactions energy: -902.252
where: short stacking energy: -380.069
Base-Backbone interact. energy: -1.117
local terms energy: -375.596563
where:
bonds (distance) C4'-P energy: -69.614
bonds (distance) P-C4' energy: -68.795
flat angles C4'-P-C4' energy: -74.504
flat angles P-C4'-P energy: -45.133
tors. eta vs tors. theta energy: -117.550
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -1238.842014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.842014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.938898 (E_RNA)
where:
Base-Base interactions energy: -884.996
where: short stacking energy: -351.040
Base-Backbone interact. energy: 0.544
local terms energy: -355.485978
where:
bonds (distance) C4'-P energy: -62.355
bonds (distance) P-C4' energy: -65.746
flat angles C4'-P-C4' energy: -69.920
flat angles P-C4'-P energy: -51.841
tors. eta vs tors. theta energy: -105.624
Dist. restrs. and SS energy: 1.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -1218.442126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.442126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.111358 (E_RNA)
where:
Base-Base interactions energy: -870.937
where: short stacking energy: -357.166
Base-Backbone interact. energy: -0.464
local terms energy: -347.710154
where:
bonds (distance) C4'-P energy: -62.432
bonds (distance) P-C4' energy: -61.237
flat angles C4'-P-C4' energy: -69.550
flat angles P-C4'-P energy: -52.601
tors. eta vs tors. theta energy: -101.891
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: 5, replica: 5
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -1187.886167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.886167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.626961 (E_RNA)
where:
Base-Base interactions energy: -851.581
where: short stacking energy: -339.515
Base-Backbone interact. energy: -0.890
local terms energy: -336.155784
where:
bonds (distance) C4'-P energy: -50.132
bonds (distance) P-C4' energy: -60.655
flat angles C4'-P-C4' energy: -73.242
flat angles P-C4'-P energy: -46.311
tors. eta vs tors. theta energy: -105.816
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: 10
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -1075.729337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.729337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.753027 (E_RNA)
where:
Base-Base interactions energy: -750.319
where: short stacking energy: -297.639
Base-Backbone interact. energy: -1.537
local terms energy: -331.897392
where:
bonds (distance) C4'-P energy: -54.384
bonds (distance) P-C4' energy: -63.213
flat angles C4'-P-C4' energy: -75.498
flat angles P-C4'-P energy: -42.500
tors. eta vs tors. theta energy: -96.304
Dist. restrs. and SS energy: 8.024 (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: 6
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -1096.704657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.704657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.799088 (E_RNA)
where:
Base-Base interactions energy: -792.870
where: short stacking energy: -309.709
Base-Backbone interact. energy: 0.176
local terms energy: -308.105030
where:
bonds (distance) C4'-P energy: -46.895
bonds (distance) P-C4' energy: -55.723
flat angles C4'-P-C4' energy: -74.919
flat angles P-C4'-P energy: -43.144
tors. eta vs tors. theta energy: -87.425
Dist. restrs. and SS energy: 4.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -1059.889753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.889753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.346153 (E_RNA)
where:
Base-Base interactions energy: -744.477
where: short stacking energy: -295.822
Base-Backbone interact. energy: 1.566
local terms energy: -320.435287
where:
bonds (distance) C4'-P energy: -62.799
bonds (distance) P-C4' energy: -62.502
flat angles C4'-P-C4' energy: -76.702
flat angles P-C4'-P energy: -45.972
tors. eta vs tors. theta energy: -72.460
Dist. restrs. and SS energy: 3.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -957.661203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.661203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.958323 (E_RNA)
where:
Base-Base interactions energy: -700.216
where: short stacking energy: -265.589
Base-Backbone interact. energy: -0.403
local terms energy: -264.339088
where:
bonds (distance) C4'-P energy: -48.923
bonds (distance) P-C4' energy: -53.315
flat angles C4'-P-C4' energy: -61.007
flat angles P-C4'-P energy: -27.803
tors. eta vs tors. theta energy: -73.292
Dist. restrs. and SS energy: 7.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -933.382117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.382117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.153197 (E_RNA)
where:
Base-Base interactions energy: -675.488
where: short stacking energy: -260.173
Base-Backbone interact. energy: 1.170
local terms energy: -267.835092
where:
bonds (distance) C4'-P energy: -53.060
bonds (distance) P-C4' energy: -52.703
flat angles C4'-P-C4' energy: -62.114
flat angles P-C4'-P energy: -33.537
tors. eta vs tors. theta energy: -66.422
Dist. restrs. and SS energy: 8.771 (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: 8
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -1304.573311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.573311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.413468 (E_RNA)
where:
Base-Base interactions energy: -911.122
where: short stacking energy: -383.950
Base-Backbone interact. energy: -0.493
local terms energy: -393.799010
where:
bonds (distance) C4'-P energy: -75.110
bonds (distance) P-C4' energy: -64.341
flat angles C4'-P-C4' energy: -77.940
flat angles P-C4'-P energy: -57.600
tors. eta vs tors. theta energy: -118.809
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: 2, replica: 1
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -1258.177192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.177192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.989536 (E_RNA)
where:
Base-Base interactions energy: -874.766
where: short stacking energy: -364.051
Base-Backbone interact. energy: -0.801
local terms energy: -383.423001
where:
bonds (distance) C4'-P energy: -61.876
bonds (distance) P-C4' energy: -76.948
flat angles C4'-P-C4' energy: -71.381
flat angles P-C4'-P energy: -59.915
tors. eta vs tors. theta energy: -113.303
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: 3, replica: 7
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -1265.055833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.055833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.066107 (E_RNA)
where:
Base-Base interactions energy: -893.949
where: short stacking energy: -379.927
Base-Backbone interact. energy: 0.560
local terms energy: -373.371700
where:
bonds (distance) C4'-P energy: -57.058
bonds (distance) P-C4' energy: -72.844
flat angles C4'-P-C4' energy: -70.091
flat angles P-C4'-P energy: -52.139
tors. eta vs tors. theta energy: -121.240
Dist. restrs. and SS energy: 1.010 (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: 2
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -1224.092212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.092212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.130730 (E_RNA)
where:
Base-Base interactions energy: -872.703
where: short stacking energy: -354.041
Base-Backbone interact. energy: 0.889
local terms energy: -353.316883
where:
bonds (distance) C4'-P energy: -53.986
bonds (distance) P-C4' energy: -70.062
flat angles C4'-P-C4' energy: -71.270
flat angles P-C4'-P energy: -47.272
tors. eta vs tors. theta energy: -110.728
Dist. restrs. and SS energy: 1.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -1197.467259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.467259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.573403 (E_RNA)
where:
Base-Base interactions energy: -851.262
where: short stacking energy: -347.702
Base-Backbone interact. energy: -0.497
local terms energy: -346.813671
where:
bonds (distance) C4'-P energy: -64.183
bonds (distance) P-C4' energy: -51.973
flat angles C4'-P-C4' energy: -80.004
flat angles P-C4'-P energy: -49.162
tors. eta vs tors. theta energy: -101.493
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: 6, replica: 10
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -1094.455843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.455843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.793947 (E_RNA)
where:
Base-Base interactions energy: -789.606
where: short stacking energy: -318.337
Base-Backbone interact. energy: -1.969
local terms energy: -310.219094
where:
bonds (distance) C4'-P energy: -42.754
bonds (distance) P-C4' energy: -64.055
flat angles C4'-P-C4' energy: -66.790
flat angles P-C4'-P energy: -45.792
tors. eta vs tors. theta energy: -90.827
Dist. restrs. and SS energy: 7.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -1113.816214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.816214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.601674 (E_RNA)
where:
Base-Base interactions energy: -791.125
where: short stacking energy: -321.116
Base-Backbone interact. energy: -0.214
local terms energy: -328.261919
where:
bonds (distance) C4'-P energy: -64.281
bonds (distance) P-C4' energy: -61.458
flat angles C4'-P-C4' energy: -69.473
flat angles P-C4'-P energy: -47.368
tors. eta vs tors. theta energy: -85.681
Dist. restrs. and SS energy: 5.785 (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: 4
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -1040.332599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.332599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.923639 (E_RNA)
where:
Base-Base interactions energy: -757.551
where: short stacking energy: -296.474
Base-Backbone interact. energy: 5.797
local terms energy: -290.169172
where:
bonds (distance) C4'-P energy: -54.983
bonds (distance) P-C4' energy: -64.779
flat angles C4'-P-C4' energy: -61.330
flat angles P-C4'-P energy: -32.511
tors. eta vs tors. theta energy: -76.567
Dist. restrs. and SS energy: 1.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -915.397474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.397474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.039560 (E_RNA)
where:
Base-Base interactions energy: -657.550
where: short stacking energy: -247.569
Base-Backbone interact. energy: 0.423
local terms energy: -266.912535
where:
bonds (distance) C4'-P energy: -46.576
bonds (distance) P-C4' energy: -60.710
flat angles C4'-P-C4' energy: -58.513
flat angles P-C4'-P energy: -36.391
tors. eta vs tors. theta energy: -64.722
Dist. restrs. and SS energy: 8.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -890.546280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.546280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.211007 (E_RNA)
where:
Base-Base interactions energy: -628.250
where: short stacking energy: -226.753
Base-Backbone interact. energy: 0.976
local terms energy: -270.937831
where:
bonds (distance) C4'-P energy: -55.050
bonds (distance) P-C4' energy: -61.213
flat angles C4'-P-C4' energy: -59.790
flat angles P-C4'-P energy: -38.465
tors. eta vs tors. theta energy: -56.420
Dist. restrs. and SS energy: 7.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -1302.639032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.639032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.220846 (E_RNA)
where:
Base-Base interactions energy: -909.256
where: short stacking energy: -374.948
Base-Backbone interact. energy: -1.075
local terms energy: -392.889265
where:
bonds (distance) C4'-P energy: -68.160
bonds (distance) P-C4' energy: -60.799
flat angles C4'-P-C4' energy: -80.924
flat angles P-C4'-P energy: -67.062
tors. eta vs tors. theta energy: -115.945
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -1261.263885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.263885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.724448 (E_RNA)
where:
Base-Base interactions energy: -894.662
where: short stacking energy: -351.961
Base-Backbone interact. energy: 1.123
local terms energy: -368.185204
where:
bonds (distance) C4'-P energy: -56.509
bonds (distance) P-C4' energy: -70.428
flat angles C4'-P-C4' energy: -75.325
flat angles P-C4'-P energy: -56.515
tors. eta vs tors. theta energy: -109.409
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: 3, replica: 7
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -1275.685552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.685552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.847725 (E_RNA)
where:
Base-Base interactions energy: -896.043
where: short stacking energy: -367.941
Base-Backbone interact. energy: -0.396
local terms energy: -380.649264
where:
bonds (distance) C4'-P energy: -61.951
bonds (distance) P-C4' energy: -71.756
flat angles C4'-P-C4' energy: -77.681
flat angles P-C4'-P energy: -55.187
tors. eta vs tors. theta energy: -114.073
Dist. restrs. and SS energy: 1.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -1219.643529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.643529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.547911 (E_RNA)
where:
Base-Base interactions energy: -862.889
where: short stacking energy: -342.702
Base-Backbone interact. energy: 0.371
local terms energy: -358.030101
where:
bonds (distance) C4'-P energy: -68.385
bonds (distance) P-C4' energy: -64.561
flat angles C4'-P-C4' energy: -73.706
flat angles P-C4'-P energy: -50.782
tors. eta vs tors. theta energy: -100.597
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: 5, replica: 2
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -1179.028906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.028906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.419600 (E_RNA)
where:
Base-Base interactions energy: -830.153
where: short stacking energy: -332.037
Base-Backbone interact. energy: -0.843
local terms energy: -349.423740
where:
bonds (distance) C4'-P energy: -59.283
bonds (distance) P-C4' energy: -74.004
flat angles C4'-P-C4' energy: -71.417
flat angles P-C4'-P energy: -49.107
tors. eta vs tors. theta energy: -95.612
Dist. restrs. and SS energy: 1.391 (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: 6
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -1129.337386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.337386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.879183 (E_RNA)
where:
Base-Base interactions energy: -803.254
where: short stacking energy: -314.803
Base-Backbone interact. energy: 2.535
local terms energy: -330.159753
where:
bonds (distance) C4'-P energy: -55.701
bonds (distance) P-C4' energy: -60.732
flat angles C4'-P-C4' energy: -68.033
flat angles P-C4'-P energy: -52.128
tors. eta vs tors. theta energy: -93.566
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: 10
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -1080.624872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.624872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.387938 (E_RNA)
where:
Base-Base interactions energy: -777.321
where: short stacking energy: -314.330
Base-Backbone interact. energy: -2.460
local terms energy: -308.607165
where:
bonds (distance) C4'-P energy: -44.854
bonds (distance) P-C4' energy: -60.099
flat angles C4'-P-C4' energy: -71.608
flat angles P-C4'-P energy: -50.829
tors. eta vs tors. theta energy: -81.217
Dist. restrs. and SS energy: 7.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -1017.708819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.708819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.787305 (E_RNA)
where:
Base-Base interactions energy: -722.472
where: short stacking energy: -283.929
Base-Backbone interact. energy: -2.823
local terms energy: -295.492596
where:
bonds (distance) C4'-P energy: -48.215
bonds (distance) P-C4' energy: -48.926
flat angles C4'-P-C4' energy: -67.471
flat angles P-C4'-P energy: -47.524
tors. eta vs tors. theta energy: -83.356
Dist. restrs. and SS energy: 3.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -886.585420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.585420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.930431 (E_RNA)
where:
Base-Base interactions energy: -642.717
where: short stacking energy: -255.423
Base-Backbone interact. energy: 1.204
local terms energy: -253.416746
where:
bonds (distance) C4'-P energy: -48.393
bonds (distance) P-C4' energy: -38.855
flat angles C4'-P-C4' energy: -69.769
flat angles P-C4'-P energy: -23.943
tors. eta vs tors. theta energy: -72.456
Dist. restrs. and SS energy: 8.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -930.198410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.198410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.793701 (E_RNA)
where:
Base-Base interactions energy: -665.546
where: short stacking energy: -252.768
Base-Backbone interact. energy: -2.117
local terms energy: -269.130032
where:
bonds (distance) C4'-P energy: -39.815
bonds (distance) P-C4' energy: -58.335
flat angles C4'-P-C4' energy: -49.688
flat angles P-C4'-P energy: -41.561
tors. eta vs tors. theta energy: -79.731
Dist. restrs. and SS energy: 6.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -1300.628674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.628674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.245371 (E_RNA)
where:
Base-Base interactions energy: -908.988
where: short stacking energy: -375.417
Base-Backbone interact. energy: -1.602
local terms energy: -390.655264
where:
bonds (distance) C4'-P energy: -62.740
bonds (distance) P-C4' energy: -69.871
flat angles C4'-P-C4' energy: -82.444
flat angles P-C4'-P energy: -61.666
tors. eta vs tors. theta energy: -113.933
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: 2, replica: 1
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -1271.200336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.200336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.532113 (E_RNA)
where:
Base-Base interactions energy: -891.779
where: short stacking energy: -363.918
Base-Backbone interact. energy: -0.568
local terms energy: -379.184735
where:
bonds (distance) C4'-P energy: -60.150
bonds (distance) P-C4' energy: -66.601
flat angles C4'-P-C4' energy: -76.916
flat angles P-C4'-P energy: -59.130
tors. eta vs tors. theta energy: -116.387
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: 166
Temperature: 1.000000
Total energy: -1240.021517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.021517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.531433 (E_RNA)
where:
Base-Base interactions energy: -870.010
where: short stacking energy: -364.148
Base-Backbone interact. energy: -1.598
local terms energy: -369.923479
where:
bonds (distance) C4'-P energy: -66.865
bonds (distance) P-C4' energy: -60.874
flat angles C4'-P-C4' energy: -74.943
flat angles P-C4'-P energy: -48.530
tors. eta vs tors. theta energy: -118.711
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: 4, replica: 7
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -1234.287852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.287852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.418424 (E_RNA)
where:
Base-Base interactions energy: -870.712
where: short stacking energy: -373.542
Base-Backbone interact. energy: -0.265
local terms energy: -364.440974
where:
bonds (distance) C4'-P energy: -66.317
bonds (distance) P-C4' energy: -59.042
flat angles C4'-P-C4' energy: -72.360
flat angles P-C4'-P energy: -49.155
tors. eta vs tors. theta energy: -117.567
Dist. restrs. and SS energy: 1.131 (S_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: 166
Temperature: 1.100000
Total energy: -1192.170363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.170363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.984573 (E_RNA)
where:
Base-Base interactions energy: -834.127
where: short stacking energy: -331.824
Base-Backbone interact. energy: -0.178
local terms energy: -358.679082
where:
bonds (distance) C4'-P energy: -76.190
bonds (distance) P-C4' energy: -59.563
flat angles C4'-P-C4' energy: -68.647
flat angles P-C4'-P energy: -46.762
tors. eta vs tors. theta energy: -107.517
Dist. restrs. and SS energy: 0.814 (S_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: 166
Temperature: 1.150000
Total energy: -1149.171106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.171106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.224033 (E_RNA)
where:
Base-Base interactions energy: -816.476
where: short stacking energy: -328.018
Base-Backbone interact. energy: 0.866
local terms energy: -337.613948
where:
bonds (distance) C4'-P energy: -49.762
bonds (distance) P-C4' energy: -67.364
flat angles C4'-P-C4' energy: -68.189
flat angles P-C4'-P energy: -52.672
tors. eta vs tors. theta energy: -99.627
Dist. restrs. and SS energy: 4.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -1063.283417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.283417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.878591 (E_RNA)
where:
Base-Base interactions energy: -773.141
where: short stacking energy: -312.139
Base-Backbone interact. energy: -0.028
local terms energy: -298.709279
where:
bonds (distance) C4'-P energy: -47.068
bonds (distance) P-C4' energy: -49.344
flat angles C4'-P-C4' energy: -63.081
flat angles P-C4'-P energy: -42.342
tors. eta vs tors. theta energy: -96.874
Dist. restrs. and SS energy: 8.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -1015.108312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.108312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.854457 (E_RNA)
where:
Base-Base interactions energy: -718.933
where: short stacking energy: -283.745
Base-Backbone interact. energy: 2.800
local terms energy: -303.721751
where:
bonds (distance) C4'-P energy: -60.381
bonds (distance) P-C4' energy: -46.437
flat angles C4'-P-C4' energy: -64.885
flat angles P-C4'-P energy: -49.946
tors. eta vs tors. theta energy: -82.073
Dist. restrs. and SS energy: 4.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -934.231653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.231653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.003972 (E_RNA)
where:
Base-Base interactions energy: -669.993
where: short stacking energy: -251.444
Base-Backbone interact. energy: 4.750
local terms energy: -278.761773
where:
bonds (distance) C4'-P energy: -60.019
bonds (distance) P-C4' energy: -56.498
flat angles C4'-P-C4' energy: -58.404
flat angles P-C4'-P energy: -36.489
tors. eta vs tors. theta energy: -67.351
Dist. restrs. and SS energy: 9.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -898.270386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.270386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.500348 (E_RNA)
where:
Base-Base interactions energy: -645.232
where: short stacking energy: -249.821
Base-Backbone interact. energy: 0.642
local terms energy: -261.910264
where:
bonds (distance) C4'-P energy: -48.875
bonds (distance) P-C4' energy: -60.195
flat angles C4'-P-C4' energy: -55.365
flat angles P-C4'-P energy: -31.358
tors. eta vs tors. theta energy: -66.118
Dist. restrs. and SS energy: 8.230 (S_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: 167
Temperature: 0.900000
Total energy: -1285.189739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.189739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.142269 (E_RNA)
where:
Base-Base interactions energy: -900.509
where: short stacking energy: -368.185
Base-Backbone interact. energy: 0.779
local terms energy: -386.411969
where:
bonds (distance) C4'-P energy: -72.251
bonds (distance) P-C4' energy: -62.721
flat angles C4'-P-C4' energy: -73.642
flat angles P-C4'-P energy: -61.903
tors. eta vs tors. theta energy: -115.896
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: 2, replica: 1
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -1251.559037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.559037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.061281 (E_RNA)
where:
Base-Base interactions energy: -889.902
where: short stacking energy: -343.664
Base-Backbone interact. energy: -0.867
local terms energy: -362.292258
where:
bonds (distance) C4'-P energy: -61.712
bonds (distance) P-C4' energy: -59.043
flat angles C4'-P-C4' energy: -79.990
flat angles P-C4'-P energy: -51.252
tors. eta vs tors. theta energy: -110.295
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: 3, replica: 5
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -1247.300877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.300877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.171612 (E_RNA)
where:
Base-Base interactions energy: -886.375
where: short stacking energy: -357.233
Base-Backbone interact. energy: -1.257
local terms energy: -360.539556
where:
bonds (distance) C4'-P energy: -57.973
bonds (distance) P-C4' energy: -57.097
flat angles C4'-P-C4' energy: -82.320
flat angles P-C4'-P energy: -51.223
tors. eta vs tors. theta energy: -111.926
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: 4, replica: 7
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -1216.592840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.592840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.738274 (E_RNA)
where:
Base-Base interactions energy: -873.476
where: short stacking energy: -363.535
Base-Backbone interact. energy: -0.240
local terms energy: -344.022453
where:
bonds (distance) C4'-P energy: -54.240
bonds (distance) P-C4' energy: -62.800
flat angles C4'-P-C4' energy: -69.862
flat angles P-C4'-P energy: -48.082
tors. eta vs tors. theta energy: -109.038
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: 5, replica: 2
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -1193.400132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.400132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.978500 (E_RNA)
where:
Base-Base interactions energy: -840.905
where: short stacking energy: -343.599
Base-Backbone interact. energy: -0.495
local terms energy: -353.578396
where:
bonds (distance) C4'-P energy: -66.489
bonds (distance) P-C4' energy: -58.443
flat angles C4'-P-C4' energy: -80.024
flat angles P-C4'-P energy: -39.913
tors. eta vs tors. theta energy: -108.708
Dist. restrs. and SS energy: 1.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -1115.873845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.873845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.125373 (E_RNA)
where:
Base-Base interactions energy: -794.527
where: short stacking energy: -300.648
Base-Backbone interact. energy: 1.881
local terms energy: -326.479191
where:
bonds (distance) C4'-P energy: -55.323
bonds (distance) P-C4' energy: -60.414
flat angles C4'-P-C4' energy: -72.820
flat angles P-C4'-P energy: -50.711
tors. eta vs tors. theta energy: -87.211
Dist. restrs. and SS energy: 3.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -1060.174396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.174396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.795950 (E_RNA)
where:
Base-Base interactions energy: -754.107
where: short stacking energy: -302.542
Base-Backbone interact. energy: -1.145
local terms energy: -312.543729
where:
bonds (distance) C4'-P energy: -63.778
bonds (distance) P-C4' energy: -55.042
flat angles C4'-P-C4' energy: -71.480
flat angles P-C4'-P energy: -37.757
tors. eta vs tors. theta energy: -84.485
Dist. restrs. and SS energy: 7.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -996.252449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.252449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.715726 (E_RNA)
where:
Base-Base interactions energy: -723.844
where: short stacking energy: -284.075
Base-Backbone interact. energy: -2.467
local terms energy: -280.403923
where:
bonds (distance) C4'-P energy: -44.898
bonds (distance) P-C4' energy: -47.831
flat angles C4'-P-C4' energy: -70.725
flat angles P-C4'-P energy: -35.950
tors. eta vs tors. theta energy: -81.000
Dist. restrs. and SS energy: 10.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -984.360735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.360735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.636000 (E_RNA)
where:
Base-Base interactions energy: -711.447
where: short stacking energy: -269.025
Base-Backbone interact. energy: 2.560
local terms energy: -279.749700
where:
bonds (distance) C4'-P energy: -44.469
bonds (distance) P-C4' energy: -43.253
flat angles C4'-P-C4' energy: -67.953
flat angles P-C4'-P energy: -41.846
tors. eta vs tors. theta energy: -82.228
Dist. restrs. and SS energy: 4.275 (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: 3
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -911.253779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.253779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.549735 (E_RNA)
where:
Base-Base interactions energy: -666.660
where: short stacking energy: -237.977
Base-Backbone interact. energy: -1.246
local terms energy: -254.644618
where:
bonds (distance) C4'-P energy: -46.239
bonds (distance) P-C4' energy: -42.987
flat angles C4'-P-C4' energy: -63.099
flat angles P-C4'-P energy: -27.169
tors. eta vs tors. theta energy: -75.150
Dist. restrs. and SS energy: 11.296 (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: 8
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -1303.587975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.587975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.908035 (E_RNA)
where:
Base-Base interactions energy: -913.100
where: short stacking energy: -381.549
Base-Backbone interact. energy: -1.064
local terms energy: -389.744142
where:
bonds (distance) C4'-P energy: -57.451
bonds (distance) P-C4' energy: -78.832
flat angles C4'-P-C4' energy: -75.321
flat angles P-C4'-P energy: -60.798
tors. eta vs tors. theta energy: -117.342
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: 2, replica: 1
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -1277.789382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.789382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.265415 (E_RNA)
where:
Base-Base interactions energy: -909.622
where: short stacking energy: -381.236
Base-Backbone interact. energy: -2.048
local terms energy: -366.594931
where:
bonds (distance) C4'-P energy: -63.515
bonds (distance) P-C4' energy: -57.985
flat angles C4'-P-C4' energy: -74.290
flat angles P-C4'-P energy: -54.528
tors. eta vs tors. theta energy: -116.276
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: 3, replica: 5
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -1258.750808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.750808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.328809 (E_RNA)
where:
Base-Base interactions energy: -888.539
where: short stacking energy: -368.725
Base-Backbone interact. energy: -0.760
local terms energy: -370.029647
where:
bonds (distance) C4'-P energy: -58.066
bonds (distance) P-C4' energy: -62.024
flat angles C4'-P-C4' energy: -80.599
flat angles P-C4'-P energy: -52.798
tors. eta vs tors. theta energy: -116.542
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: 4, replica: 7
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -1228.602127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.602127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.585266 (E_RNA)
where:
Base-Base interactions energy: -878.486
where: short stacking energy: -370.770
Base-Backbone interact. energy: -0.089
local terms energy: -353.009600
where:
bonds (distance) C4'-P energy: -45.255
bonds (distance) P-C4' energy: -73.713
flat angles C4'-P-C4' energy: -71.818
flat angles P-C4'-P energy: -56.926
tors. eta vs tors. theta energy: -105.297
Dist. restrs. and SS energy: 2.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -1200.187380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.187380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.726881 (E_RNA)
where:
Base-Base interactions energy: -843.090
where: short stacking energy: -346.470
Base-Backbone interact. energy: -0.618
local terms energy: -357.019574
where:
bonds (distance) C4'-P energy: -61.059
bonds (distance) P-C4' energy: -72.048
flat angles C4'-P-C4' energy: -73.210
flat angles P-C4'-P energy: -45.758
tors. eta vs tors. theta energy: -104.944
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: 6
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -1079.919841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.919841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.849785 (E_RNA)
where:
Base-Base interactions energy: -772.214
where: short stacking energy: -306.760
Base-Backbone interact. energy: -2.576
local terms energy: -307.060524
where:
bonds (distance) C4'-P energy: -42.340
bonds (distance) P-C4' energy: -66.417
flat angles C4'-P-C4' energy: -73.056
flat angles P-C4'-P energy: -35.146
tors. eta vs tors. theta energy: -90.101
Dist. restrs. and SS energy: 1.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -1010.250641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.250641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.735806 (E_RNA)
where:
Base-Base interactions energy: -713.187
where: short stacking energy: -263.657
Base-Backbone interact. energy: -1.963
local terms energy: -301.585041
where:
bonds (distance) C4'-P energy: -53.192
bonds (distance) P-C4' energy: -67.001
flat angles C4'-P-C4' energy: -58.852
flat angles P-C4'-P energy: -49.119
tors. eta vs tors. theta energy: -73.422
Dist. restrs. and SS energy: 6.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -963.790945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.790945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.458212 (E_RNA)
where:
Base-Base interactions energy: -673.360
where: short stacking energy: -270.245
Base-Backbone interact. energy: -1.214
local terms energy: -299.884352
where:
bonds (distance) C4'-P energy: -64.631
bonds (distance) P-C4' energy: -47.429
flat angles C4'-P-C4' energy: -68.090
flat angles P-C4'-P energy: -38.598
tors. eta vs tors. theta energy: -81.137
Dist. restrs. and SS energy: 10.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -957.577834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.577834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.989546 (E_RNA)
where:
Base-Base interactions energy: -671.317
where: short stacking energy: -260.647
Base-Backbone interact. energy: -1.359
local terms energy: -290.314395
where:
bonds (distance) C4'-P energy: -61.774
bonds (distance) P-C4' energy: -60.362
flat angles C4'-P-C4' energy: -65.305
flat angles P-C4'-P energy: -33.639
tors. eta vs tors. theta energy: -69.234
Dist. restrs. and SS energy: 5.412 (S_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: 168
Temperature: 1.350000
Total energy: -953.227817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.227817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.249070 (E_RNA)
where:
Base-Base interactions energy: -691.928
where: short stacking energy: -264.627
Base-Backbone interact. energy: 0.386
local terms energy: -265.707432
where:
bonds (distance) C4'-P energy: -45.932
bonds (distance) P-C4' energy: -46.898
flat angles C4'-P-C4' energy: -55.501
flat angles P-C4'-P energy: -39.558
tors. eta vs tors. theta energy: -77.818
Dist. restrs. and SS energy: 4.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -1302.073119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.073119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.823348 (E_RNA)
where:
Base-Base interactions energy: -913.502
where: short stacking energy: -385.186
Base-Backbone interact. energy: 0.030
local terms energy: -389.351770
where:
bonds (distance) C4'-P energy: -57.620
bonds (distance) P-C4' energy: -79.420
flat angles C4'-P-C4' energy: -78.099
flat angles P-C4'-P energy: -56.912
tors. eta vs tors. theta energy: -117.301
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: 2, replica: 5
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -1280.323525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.323525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.649758 (E_RNA)
where:
Base-Base interactions energy: -899.464
where: short stacking energy: -363.261
Base-Backbone interact. energy: -1.750
local terms energy: -379.435795
where:
bonds (distance) C4'-P energy: -64.447
bonds (distance) P-C4' energy: -71.785
flat angles C4'-P-C4' energy: -74.395
flat angles P-C4'-P energy: -55.803
tors. eta vs tors. theta energy: -113.005
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: 3, replica: 1
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -1237.767871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.767871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.167525 (E_RNA)
where:
Base-Base interactions energy: -866.859
where: short stacking energy: -364.417
Base-Backbone interact. energy: -3.282
local terms energy: -369.025908
where:
bonds (distance) C4'-P energy: -60.384
bonds (distance) P-C4' energy: -62.614
flat angles C4'-P-C4' energy: -82.076
flat angles P-C4'-P energy: -52.339
tors. eta vs tors. theta energy: -111.613
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: 4, replica: 2
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -1202.317455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.317455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.204987 (E_RNA)
where:
Base-Base interactions energy: -852.154
where: short stacking energy: -348.993
Base-Backbone interact. energy: 0.144
local terms energy: -351.194731
where:
bonds (distance) C4'-P energy: -67.551
bonds (distance) P-C4' energy: -65.556
flat angles C4'-P-C4' energy: -70.878
flat angles P-C4'-P energy: -46.686
tors. eta vs tors. theta energy: -100.525
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: 5, replica: 7
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -1211.226702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.226702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.330207 (E_RNA)
where:
Base-Base interactions energy: -863.371
where: short stacking energy: -358.731
Base-Backbone interact. energy: 0.501
local terms energy: -349.460362
where:
bonds (distance) C4'-P energy: -52.276
bonds (distance) P-C4' energy: -56.676
flat angles C4'-P-C4' energy: -66.766
flat angles P-C4'-P energy: -58.854
tors. eta vs tors. theta energy: -114.889
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: 6, replica: 6
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -1136.355404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.355404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.218011 (E_RNA)
where:
Base-Base interactions energy: -812.074
where: short stacking energy: -322.723
Base-Backbone interact. energy: 1.631
local terms energy: -327.801633
where:
bonds (distance) C4'-P energy: -60.005
bonds (distance) P-C4' energy: -56.077
flat angles C4'-P-C4' energy: -67.981
flat angles P-C4'-P energy: -50.688
tors. eta vs tors. theta energy: -93.051
Dist. restrs. and SS energy: 1.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -1025.874694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.874694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.196508 (E_RNA)
where:
Base-Base interactions energy: -747.353
where: short stacking energy: -286.858
Base-Backbone interact. energy: 2.107
local terms energy: -282.949913
where:
bonds (distance) C4'-P energy: -53.130
bonds (distance) P-C4' energy: -52.826
flat angles C4'-P-C4' energy: -65.456
flat angles P-C4'-P energy: -42.051
tors. eta vs tors. theta energy: -69.488
Dist. restrs. and SS energy: 2.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -972.133382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.133382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.915942 (E_RNA)
where:
Base-Base interactions energy: -694.666
where: short stacking energy: -271.353
Base-Backbone interact. energy: -0.542
local terms energy: -287.707613
where:
bonds (distance) C4'-P energy: -52.562
bonds (distance) P-C4' energy: -66.386
flat angles C4'-P-C4' energy: -61.734
flat angles P-C4'-P energy: -35.396
tors. eta vs tors. theta energy: -71.630
Dist. restrs. and SS energy: 10.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -951.686652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.686652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.962026 (E_RNA)
where:
Base-Base interactions energy: -649.663
where: short stacking energy: -233.774
Base-Backbone interact. energy: 0.458
local terms energy: -306.757484
where:
bonds (distance) C4'-P energy: -66.725
bonds (distance) P-C4' energy: -59.093
flat angles C4'-P-C4' energy: -60.599
flat angles P-C4'-P energy: -53.602
tors. eta vs tors. theta energy: -66.738
Dist. restrs. and SS energy: 4.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -967.849259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.849259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.811362 (E_RNA)
where:
Base-Base interactions energy: -707.855
where: short stacking energy: -273.623
Base-Backbone interact. energy: 2.019
local terms energy: -265.975399
where:
bonds (distance) C4'-P energy: -48.587
bonds (distance) P-C4' energy: -35.955
flat angles C4'-P-C4' energy: -63.194
flat angles P-C4'-P energy: -33.506
tors. eta vs tors. theta energy: -84.734
Dist. restrs. and SS energy: 3.962 (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: 8
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -1297.178958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.178958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.647486 (E_RNA)
where:
Base-Base interactions energy: -910.491
where: short stacking energy: -365.107
Base-Backbone interact. energy: -0.381
local terms energy: -386.774793
where:
bonds (distance) C4'-P energy: -63.208
bonds (distance) P-C4' energy: -72.559
flat angles C4'-P-C4' energy: -78.566
flat angles P-C4'-P energy: -58.843
tors. eta vs tors. theta energy: -113.599
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: 2, replica: 5
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -1278.414840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.414840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.859378 (E_RNA)
where:
Base-Base interactions energy: -905.611
where: short stacking energy: -369.484
Base-Backbone interact. energy: -1.610
local terms energy: -371.637524
where:
bonds (distance) C4'-P energy: -60.486
bonds (distance) P-C4' energy: -60.343
flat angles C4'-P-C4' energy: -80.022
flat angles P-C4'-P energy: -53.250
tors. eta vs tors. theta energy: -117.535
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: 3, replica: 1
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -1260.573557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.573557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.386025 (E_RNA)
where:
Base-Base interactions energy: -889.661
where: short stacking energy: -368.496
Base-Backbone interact. energy: -0.211
local terms energy: -371.514015
where:
bonds (distance) C4'-P energy: -62.766
bonds (distance) P-C4' energy: -58.063
flat angles C4'-P-C4' energy: -78.910
flat angles P-C4'-P energy: -50.954
tors. eta vs tors. theta energy: -120.822
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: 4, replica: 2
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -1205.872284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.872284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.366159 (E_RNA)
where:
Base-Base interactions energy: -853.255
where: short stacking energy: -332.892
Base-Backbone interact. energy: 0.156
local terms energy: -353.266712
where:
bonds (distance) C4'-P energy: -62.910
bonds (distance) P-C4' energy: -68.183
flat angles C4'-P-C4' energy: -70.614
flat angles P-C4'-P energy: -53.392
tors. eta vs tors. theta energy: -98.168
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: 7
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -1181.126167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.126167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.530064 (E_RNA)
where:
Base-Base interactions energy: -839.539
where: short stacking energy: -345.431
Base-Backbone interact. energy: -0.775
local terms energy: -342.216758
where:
bonds (distance) C4'-P energy: -57.598
bonds (distance) P-C4' energy: -44.568
flat angles C4'-P-C4' energy: -79.201
flat angles P-C4'-P energy: -53.871
tors. eta vs tors. theta energy: -106.979
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: 6, replica: 6
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -1121.777397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.777397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.946738 (E_RNA)
where:
Base-Base interactions energy: -791.331
where: short stacking energy: -300.549
Base-Backbone interact. energy: 0.076
local terms energy: -335.691243
where:
bonds (distance) C4'-P energy: -57.162
bonds (distance) P-C4' energy: -63.303
flat angles C4'-P-C4' energy: -73.596
flat angles P-C4'-P energy: -55.092
tors. eta vs tors. theta energy: -86.539
Dist. restrs. and SS energy: 5.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -1057.718299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.718299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.547648 (E_RNA)
where:
Base-Base interactions energy: -752.074
where: short stacking energy: -295.293
Base-Backbone interact. energy: 2.681
local terms energy: -311.154589
where:
bonds (distance) C4'-P energy: -55.995
bonds (distance) P-C4' energy: -65.980
flat angles C4'-P-C4' energy: -60.175
flat angles P-C4'-P energy: -49.618
tors. eta vs tors. theta energy: -79.387
Dist. restrs. and SS energy: 2.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -960.094588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.094588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.425814 (E_RNA)
where:
Base-Base interactions energy: -688.509
where: short stacking energy: -269.014
Base-Backbone interact. energy: -1.088
local terms energy: -277.829120
where:
bonds (distance) C4'-P energy: -52.964
bonds (distance) P-C4' energy: -51.772
flat angles C4'-P-C4' energy: -62.845
flat angles P-C4'-P energy: -38.251
tors. eta vs tors. theta energy: -71.997
Dist. restrs. and SS energy: 7.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -1015.068993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.068993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.980691 (E_RNA)
where:
Base-Base interactions energy: -737.107
where: short stacking energy: -288.988
Base-Backbone interact. energy: 3.900
local terms energy: -288.773839
where:
bonds (distance) C4'-P energy: -44.345
bonds (distance) P-C4' energy: -49.057
flat angles C4'-P-C4' energy: -61.312
flat angles P-C4'-P energy: -47.827
tors. eta vs tors. theta energy: -86.232
Dist. restrs. and SS energy: 6.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -930.201593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.201593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.798258 (E_RNA)
where:
Base-Base interactions energy: -683.998
where: short stacking energy: -272.345
Base-Backbone interact. energy: 0.369
local terms energy: -252.168848
where:
bonds (distance) C4'-P energy: -39.114
bonds (distance) P-C4' energy: -51.248
flat angles C4'-P-C4' energy: -52.253
flat angles P-C4'-P energy: -46.703
tors. eta vs tors. theta energy: -62.852
Dist. restrs. and SS energy: 5.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -1305.198864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.198864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.177161 (E_RNA)
where:
Base-Base interactions energy: -920.792
where: short stacking energy: -383.210
Base-Backbone interact. energy: -1.581
local terms energy: -383.804986
where:
bonds (distance) C4'-P energy: -70.946
bonds (distance) P-C4' energy: -62.885
flat angles C4'-P-C4' energy: -81.570
flat angles P-C4'-P energy: -51.722
tors. eta vs tors. theta energy: -116.682
Dist. restrs. and SS energy: 0.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -1272.576120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.576120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.745737 (E_RNA)
where:
Base-Base interactions energy: -899.307
where: short stacking energy: -377.633
Base-Backbone interact. energy: 0.059
local terms energy: -374.498335
where:
bonds (distance) C4'-P energy: -66.409
bonds (distance) P-C4' energy: -66.260
flat angles C4'-P-C4' energy: -81.074
flat angles P-C4'-P energy: -49.651
tors. eta vs tors. theta energy: -111.104
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: 3, replica: 1
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -1242.557212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.557212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.585331 (E_RNA)
where:
Base-Base interactions energy: -875.802
where: short stacking energy: -367.346
Base-Backbone interact. energy: -0.236
local terms energy: -367.547182
where:
bonds (distance) C4'-P energy: -66.174
bonds (distance) P-C4' energy: -56.679
flat angles C4'-P-C4' energy: -72.400
flat angles P-C4'-P energy: -57.945
tors. eta vs tors. theta energy: -114.350
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: 4, replica: 2
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -1221.780726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.780726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.597179 (E_RNA)
where:
Base-Base interactions energy: -858.948
where: short stacking energy: -365.766
Base-Backbone interact. energy: -0.732
local terms energy: -363.917358
where:
bonds (distance) C4'-P energy: -59.390
bonds (distance) P-C4' energy: -76.422
flat angles C4'-P-C4' energy: -72.430
flat angles P-C4'-P energy: -49.722
tors. eta vs tors. theta energy: -105.953
Dist. restrs. and SS energy: 1.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -1207.902264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.902264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.674401 (E_RNA)
where:
Base-Base interactions energy: -844.755
where: short stacking energy: -343.013
Base-Backbone interact. energy: 0.724
local terms energy: -364.643014
where:
bonds (distance) C4'-P energy: -56.231
bonds (distance) P-C4' energy: -75.350
flat angles C4'-P-C4' energy: -69.986
flat angles P-C4'-P energy: -52.640
tors. eta vs tors. theta energy: -110.435
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: 6, replica: 6
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -1105.956405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.956405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.561774 (E_RNA)
where:
Base-Base interactions energy: -787.795
where: short stacking energy: -306.760
Base-Backbone interact. energy: -0.282
local terms energy: -319.484882
where:
bonds (distance) C4'-P energy: -54.341
bonds (distance) P-C4' energy: -58.448
flat angles C4'-P-C4' energy: -69.841
flat angles P-C4'-P energy: -44.340
tors. eta vs tors. theta energy: -92.515
Dist. restrs. and SS energy: 1.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -1076.767203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.767203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.988351 (E_RNA)
where:
Base-Base interactions energy: -756.161
where: short stacking energy: -297.964
Base-Backbone interact. energy: -0.440
local terms energy: -325.387606
where:
bonds (distance) C4'-P energy: -61.084
bonds (distance) P-C4' energy: -64.815
flat angles C4'-P-C4' energy: -67.404
flat angles P-C4'-P energy: -50.772
tors. eta vs tors. theta energy: -81.312
Dist. restrs. and SS energy: 5.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -1025.515050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.515050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.496657 (E_RNA)
where:
Base-Base interactions energy: -726.565
where: short stacking energy: -287.667
Base-Backbone interact. energy: -1.501
local terms energy: -305.430515
where:
bonds (distance) C4'-P energy: -48.993
bonds (distance) P-C4' energy: -63.352
flat angles C4'-P-C4' energy: -65.499
flat angles P-C4'-P energy: -48.497
tors. eta vs tors. theta energy: -79.090
Dist. restrs. and SS energy: 7.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -937.067667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.067667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.698372 (E_RNA)
where:
Base-Base interactions energy: -660.286
where: short stacking energy: -252.148
Base-Backbone interact. energy: -1.268
local terms energy: -288.144258
where:
bonds (distance) C4'-P energy: -64.607
bonds (distance) P-C4' energy: -60.894
flat angles C4'-P-C4' energy: -60.713
flat angles P-C4'-P energy: -35.531
tors. eta vs tors. theta energy: -66.400
Dist. restrs. and SS energy: 12.631 (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: 171
Temperature: 1.350000
Total energy: -942.797791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.797791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.278911 (E_RNA)
where:
Base-Base interactions energy: -660.319
where: short stacking energy: -251.191
Base-Backbone interact. energy: -2.007
local terms energy: -289.953614
where:
bonds (distance) C4'-P energy: -56.822
bonds (distance) P-C4' energy: -56.787
flat angles C4'-P-C4' energy: -50.839
flat angles P-C4'-P energy: -46.262
tors. eta vs tors. theta energy: -79.243
Dist. restrs. and SS energy: 9.481 (S_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: 172
Temperature: 0.900000
Total energy: -1311.247180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.247180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.947407 (E_RNA)
where:
Base-Base interactions energy: -934.511
where: short stacking energy: -396.539
Base-Backbone interact. energy: 0.999
local terms energy: -378.436313
where:
bonds (distance) C4'-P energy: -59.635
bonds (distance) P-C4' energy: -62.497
flat angles C4'-P-C4' energy: -84.266
flat angles P-C4'-P energy: -57.800
tors. eta vs tors. theta energy: -114.239
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: 2, replica: 5
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -1273.881117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.881117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.173750 (E_RNA)
where:
Base-Base interactions energy: -916.555
where: short stacking energy: -388.515
Base-Backbone interact. energy: -0.642
local terms energy: -357.020865
where:
bonds (distance) C4'-P energy: -53.603
bonds (distance) P-C4' energy: -58.856
flat angles C4'-P-C4' energy: -74.214
flat angles P-C4'-P energy: -56.754
tors. eta vs tors. theta energy: -113.594
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -1232.644959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.644959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.438573 (E_RNA)
where:
Base-Base interactions energy: -867.814
where: short stacking energy: -351.158
Base-Backbone interact. energy: -0.936
local terms energy: -364.689510
where:
bonds (distance) C4'-P energy: -60.142
bonds (distance) P-C4' energy: -65.798
flat angles C4'-P-C4' energy: -78.970
flat angles P-C4'-P energy: -54.944
tors. eta vs tors. theta energy: -104.836
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: 4, replica: 2
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -1210.723298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.723298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.159169 (E_RNA)
where:
Base-Base interactions energy: -856.198
where: short stacking energy: -358.064
Base-Backbone interact. energy: -0.294
local terms energy: -355.667913
where:
bonds (distance) C4'-P energy: -60.727
bonds (distance) P-C4' energy: -65.905
flat angles C4'-P-C4' energy: -70.469
flat angles P-C4'-P energy: -48.490
tors. eta vs tors. theta energy: -110.077
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: 5, replica: 7
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -1216.742978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.742978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.066567 (E_RNA)
where:
Base-Base interactions energy: -861.412
where: short stacking energy: -356.734
Base-Backbone interact. energy: 0.411
local terms energy: -357.066242
where:
bonds (distance) C4'-P energy: -63.532
bonds (distance) P-C4' energy: -62.914
flat angles C4'-P-C4' energy: -69.682
flat angles P-C4'-P energy: -53.035
tors. eta vs tors. theta energy: -107.903
Dist. restrs. and SS energy: 1.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -1127.079381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.079381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.165120 (E_RNA)
where:
Base-Base interactions energy: -816.163
where: short stacking energy: -329.343
Base-Backbone interact. energy: 2.483
local terms energy: -314.485025
where:
bonds (distance) C4'-P energy: -62.512
bonds (distance) P-C4' energy: -54.785
flat angles C4'-P-C4' energy: -58.988
flat angles P-C4'-P energy: -40.589
tors. eta vs tors. theta energy: -97.611
Dist. restrs. and SS energy: 1.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -1060.777031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.777031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.747175 (E_RNA)
where:
Base-Base interactions energy: -754.858
where: short stacking energy: -302.079
Base-Backbone interact. energy: 0.226
local terms energy: -313.115417
where:
bonds (distance) C4'-P energy: -50.942
bonds (distance) P-C4' energy: -61.779
flat angles C4'-P-C4' energy: -61.818
flat angles P-C4'-P energy: -50.053
tors. eta vs tors. theta energy: -88.523
Dist. restrs. and SS energy: 6.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -1019.702642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.702642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.939192 (E_RNA)
where:
Base-Base interactions energy: -739.664
where: short stacking energy: -281.168
Base-Backbone interact. energy: 1.794
local terms energy: -286.068914
where:
bonds (distance) C4'-P energy: -50.727
bonds (distance) P-C4' energy: -53.281
flat angles C4'-P-C4' energy: -68.555
flat angles P-C4'-P energy: -38.613
tors. eta vs tors. theta energy: -74.892
Dist. restrs. and SS energy: 4.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -945.254930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.254930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.303846 (E_RNA)
where:
Base-Base interactions energy: -667.104
where: short stacking energy: -264.064
Base-Backbone interact. energy: 0.629
local terms energy: -282.829200
where:
bonds (distance) C4'-P energy: -51.826
bonds (distance) P-C4' energy: -64.054
flat angles C4'-P-C4' energy: -61.999
flat angles P-C4'-P energy: -37.840
tors. eta vs tors. theta energy: -67.111
Dist. restrs. and SS energy: 4.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -943.985272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.985272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.467278 (E_RNA)
where:
Base-Base interactions energy: -685.674
where: short stacking energy: -264.846
Base-Backbone interact. energy: 4.235
local terms energy: -273.028079
where:
bonds (distance) C4'-P energy: -45.255
bonds (distance) P-C4' energy: -53.818
flat angles C4'-P-C4' energy: -69.231
flat angles P-C4'-P energy: -36.711
tors. eta vs tors. theta energy: -68.013
Dist. restrs. and SS energy: 10.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -1304.324820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.324820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.702059 (E_RNA)
where:
Base-Base interactions energy: -920.842
where: short stacking energy: -386.839
Base-Backbone interact. energy: -0.230
local terms energy: -383.629624
where:
bonds (distance) C4'-P energy: -66.440
bonds (distance) P-C4' energy: -74.996
flat angles C4'-P-C4' energy: -67.255
flat angles P-C4'-P energy: -54.744
tors. eta vs tors. theta energy: -120.194
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: 5
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -1279.090773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.090773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.770020 (E_RNA)
where:
Base-Base interactions energy: -902.012
where: short stacking energy: -368.661
Base-Backbone interact. energy: 0.419
local terms energy: -378.176941
where:
bonds (distance) C4'-P energy: -64.521
bonds (distance) P-C4' energy: -67.985
flat angles C4'-P-C4' energy: -79.541
flat angles P-C4'-P energy: -56.549
tors. eta vs tors. theta energy: -109.581
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: 3, replica: 1
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -1245.534432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.534432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.171142 (E_RNA)
where:
Base-Base interactions energy: -877.143
where: short stacking energy: -363.524
Base-Backbone interact. energy: -0.344
local terms energy: -368.683451
where:
bonds (distance) C4'-P energy: -67.021
bonds (distance) P-C4' energy: -63.859
flat angles C4'-P-C4' energy: -73.047
flat angles P-C4'-P energy: -55.572
tors. eta vs tors. theta energy: -109.185
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: 4, replica: 2
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -1227.518152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.518152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.899853 (E_RNA)
where:
Base-Base interactions energy: -874.219
where: short stacking energy: -360.772
Base-Backbone interact. energy: 0.550
local terms energy: -355.230101
where:
bonds (distance) C4'-P energy: -54.375
bonds (distance) P-C4' energy: -64.979
flat angles C4'-P-C4' energy: -79.567
flat angles P-C4'-P energy: -49.567
tors. eta vs tors. theta energy: -106.743
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: 5, replica: 7
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -1186.487538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.487538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.325409 (E_RNA)
where:
Base-Base interactions energy: -838.638
where: short stacking energy: -326.442
Base-Backbone interact. energy: 0.906
local terms energy: -351.594119
where:
bonds (distance) C4'-P energy: -58.389
bonds (distance) P-C4' energy: -60.161
flat angles C4'-P-C4' energy: -75.146
flat angles P-C4'-P energy: -48.763
tors. eta vs tors. theta energy: -109.135
Dist. restrs. and SS energy: 2.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -1121.534957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.534957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.512946 (E_RNA)
where:
Base-Base interactions energy: -800.409
where: short stacking energy: -321.340
Base-Backbone interact. energy: -0.892
local terms energy: -325.211980
where:
bonds (distance) C4'-P energy: -61.173
bonds (distance) P-C4' energy: -62.999
flat angles C4'-P-C4' energy: -74.274
flat angles P-C4'-P energy: -38.667
tors. eta vs tors. theta energy: -88.099
Dist. restrs. and SS energy: 4.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -1062.128839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.128839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.258170 (E_RNA)
where:
Base-Base interactions energy: -734.375
where: short stacking energy: -281.348
Base-Backbone interact. energy: -1.271
local terms energy: -327.612081
where:
bonds (distance) C4'-P energy: -57.930
bonds (distance) P-C4' energy: -64.289
flat angles C4'-P-C4' energy: -67.567
flat angles P-C4'-P energy: -55.220
tors. eta vs tors. theta energy: -82.606
Dist. restrs. and SS energy: 1.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -1037.621317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.621317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.695386 (E_RNA)
where:
Base-Base interactions energy: -752.104
where: short stacking energy: -286.307
Base-Backbone interact. energy: 6.537
local terms energy: -294.128273
where:
bonds (distance) C4'-P energy: -53.095
bonds (distance) P-C4' energy: -61.170
flat angles C4'-P-C4' energy: -61.686
flat angles P-C4'-P energy: -39.292
tors. eta vs tors. theta energy: -78.886
Dist. restrs. and SS energy: 2.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -975.715164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.715164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.181405 (E_RNA)
where:
Base-Base interactions energy: -678.947
where: short stacking energy: -244.839
Base-Backbone interact. energy: -1.437
local terms energy: -300.796792
where:
bonds (distance) C4'-P energy: -59.622
bonds (distance) P-C4' energy: -62.772
flat angles C4'-P-C4' energy: -64.807
flat angles P-C4'-P energy: -43.582
tors. eta vs tors. theta energy: -70.014
Dist. restrs. and SS energy: 5.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -932.237259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.237259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.435450 (E_RNA)
where:
Base-Base interactions energy: -672.833
where: short stacking energy: -260.747
Base-Backbone interact. energy: 3.640
local terms energy: -273.242894
where:
bonds (distance) C4'-P energy: -54.390
bonds (distance) P-C4' energy: -51.555
flat angles C4'-P-C4' energy: -48.984
flat angles P-C4'-P energy: -43.761
tors. eta vs tors. theta energy: -74.554
Dist. restrs. and SS energy: 10.198 (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: 5
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -1303.430209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.430209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.133043 (E_RNA)
where:
Base-Base interactions energy: -918.181
where: short stacking energy: -383.833
Base-Backbone interact. energy: -0.986
local terms energy: -384.966424
where:
bonds (distance) C4'-P energy: -60.935
bonds (distance) P-C4' energy: -68.791
flat angles C4'-P-C4' energy: -79.117
flat angles P-C4'-P energy: -58.143
tors. eta vs tors. theta energy: -117.979
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: 2, replica: 8
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -1279.085737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.085737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.367260 (E_RNA)
where:
Base-Base interactions energy: -904.455
where: short stacking energy: -367.342
Base-Backbone interact. energy: -0.191
local terms energy: -375.721813
where:
bonds (distance) C4'-P energy: -60.108
bonds (distance) P-C4' energy: -63.889
flat angles C4'-P-C4' energy: -80.890
flat angles P-C4'-P energy: -55.256
tors. eta vs tors. theta energy: -115.579
Dist. restrs. and SS energy: 1.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -1255.402609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.402609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.953835 (E_RNA)
where:
Base-Base interactions energy: -890.762
where: short stacking energy: -369.682
Base-Backbone interact. energy: -0.020
local terms energy: -365.171389
where:
bonds (distance) C4'-P energy: -63.927
bonds (distance) P-C4' energy: -64.126
flat angles C4'-P-C4' energy: -73.325
flat angles P-C4'-P energy: -54.535
tors. eta vs tors. theta energy: -109.258
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: 4, replica: 1
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -1210.102704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.102704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.750693 (E_RNA)
where:
Base-Base interactions energy: -864.961
where: short stacking energy: -353.488
Base-Backbone interact. energy: -0.111
local terms energy: -345.678879
where:
bonds (distance) C4'-P energy: -62.156
bonds (distance) P-C4' energy: -51.034
flat angles C4'-P-C4' energy: -72.040
flat angles P-C4'-P energy: -48.365
tors. eta vs tors. theta energy: -112.083
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: 5, replica: 7
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -1190.336762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.336762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.771471 (E_RNA)
where:
Base-Base interactions energy: -874.946
where: short stacking energy: -357.848
Base-Backbone interact. energy: -0.384
local terms energy: -318.441061
where:
bonds (distance) C4'-P energy: -45.611
bonds (distance) P-C4' energy: -45.678
flat angles C4'-P-C4' energy: -70.981
flat angles P-C4'-P energy: -47.043
tors. eta vs tors. theta energy: -109.128
Dist. restrs. and SS energy: 3.435 (S_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: -1113.627346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.627346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.488205 (E_RNA)
where:
Base-Base interactions energy: -805.507
where: short stacking energy: -324.391
Base-Backbone interact. energy: 0.130
local terms energy: -316.111596
where:
bonds (distance) C4'-P energy: -53.485
bonds (distance) P-C4' energy: -62.362
flat angles C4'-P-C4' energy: -74.042
flat angles P-C4'-P energy: -36.851
tors. eta vs tors. theta energy: -89.373
Dist. restrs. and SS energy: 7.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -1053.900946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.900946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.196344 (E_RNA)
where:
Base-Base interactions energy: -757.014
where: short stacking energy: -298.984
Base-Backbone interact. energy: 1.528
local terms energy: -301.709703
where:
bonds (distance) C4'-P energy: -51.298
bonds (distance) P-C4' energy: -61.812
flat angles C4'-P-C4' energy: -68.460
flat angles P-C4'-P energy: -45.487
tors. eta vs tors. theta energy: -74.653
Dist. restrs. and SS energy: 3.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -1072.752877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.752877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.892058 (E_RNA)
where:
Base-Base interactions energy: -763.895
where: short stacking energy: -293.035
Base-Backbone interact. energy: 5.142
local terms energy: -317.138499
where:
bonds (distance) C4'-P energy: -66.739
bonds (distance) P-C4' energy: -62.908
flat angles C4'-P-C4' energy: -68.158
flat angles P-C4'-P energy: -36.204
tors. eta vs tors. theta energy: -83.130
Dist. restrs. and SS energy: 3.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -946.289486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.289486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.756955 (E_RNA)
where:
Base-Base interactions energy: -659.813
where: short stacking energy: -278.944
Base-Backbone interact. energy: -1.443
local terms energy: -294.501147
where:
bonds (distance) C4'-P energy: -49.538
bonds (distance) P-C4' energy: -59.978
flat angles C4'-P-C4' energy: -68.665
flat angles P-C4'-P energy: -44.147
tors. eta vs tors. theta energy: -72.173
Dist. restrs. and SS energy: 9.467 (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: 9
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -915.727611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.727611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.489796 (E_RNA)
where:
Base-Base interactions energy: -655.068
where: short stacking energy: -254.710
Base-Backbone interact. energy: -1.424
local terms energy: -270.997356
where:
bonds (distance) C4'-P energy: -47.406
bonds (distance) P-C4' energy: -50.469
flat angles C4'-P-C4' energy: -61.180
flat angles P-C4'-P energy: -42.983
tors. eta vs tors. theta energy: -68.960
Dist. restrs. and SS energy: 11.762 (S_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: 175
Temperature: 0.900000
Total energy: -1299.769320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.769320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.835786 (E_RNA)
where:
Base-Base interactions energy: -907.610
where: short stacking energy: -371.341
Base-Backbone interact. energy: -1.130
local terms energy: -392.096036
where:
bonds (distance) C4'-P energy: -72.511
bonds (distance) P-C4' energy: -71.041
flat angles C4'-P-C4' energy: -82.185
flat angles P-C4'-P energy: -56.414
tors. eta vs tors. theta energy: -109.945
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -1285.881932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.881932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.341161 (E_RNA)
where:
Base-Base interactions energy: -903.830
where: short stacking energy: -372.506
Base-Backbone interact. energy: -0.378
local terms energy: -382.133265
where:
bonds (distance) C4'-P energy: -59.971
bonds (distance) P-C4' energy: -65.047
flat angles C4'-P-C4' energy: -81.325
flat angles P-C4'-P energy: -58.342
tors. eta vs tors. theta energy: -117.449
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: 3, replica: 2
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -1242.380118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.380118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.855813 (E_RNA)
where:
Base-Base interactions energy: -877.157
where: short stacking energy: -370.644
Base-Backbone interact. energy: -0.629
local terms energy: -365.069952
where:
bonds (distance) C4'-P energy: -67.959
bonds (distance) P-C4' energy: -68.658
flat angles C4'-P-C4' energy: -67.413
flat angles P-C4'-P energy: -49.902
tors. eta vs tors. theta energy: -111.138
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: 1
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -1240.240335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.240335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.929042 (E_RNA)
where:
Base-Base interactions energy: -876.122
where: short stacking energy: -358.451
Base-Backbone interact. energy: -1.915
local terms energy: -362.892394
where:
bonds (distance) C4'-P energy: -57.558
bonds (distance) P-C4' energy: -70.150
flat angles C4'-P-C4' energy: -76.155
flat angles P-C4'-P energy: -48.208
tors. eta vs tors. theta energy: -110.820
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: 5, replica: 7
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -1191.687706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.687706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.844933 (E_RNA)
where:
Base-Base interactions energy: -827.558
where: short stacking energy: -360.168
Base-Backbone interact. energy: -1.649
local terms energy: -366.637694
where:
bonds (distance) C4'-P energy: -57.708
bonds (distance) P-C4' energy: -68.443
flat angles C4'-P-C4' energy: -71.370
flat angles P-C4'-P energy: -51.955
tors. eta vs tors. theta energy: -117.162
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: 6, replica: 6
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -1162.059593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.059593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.341221 (E_RNA)
where:
Base-Base interactions energy: -839.607
where: short stacking energy: -329.384
Base-Backbone interact. energy: 1.712
local terms energy: -325.446490
where:
bonds (distance) C4'-P energy: -57.064
bonds (distance) P-C4' energy: -51.458
flat angles C4'-P-C4' energy: -69.781
flat angles P-C4'-P energy: -44.953
tors. eta vs tors. theta energy: -102.191
Dist. restrs. and SS energy: 1.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -1056.659980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.659980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.996785 (E_RNA)
where:
Base-Base interactions energy: -761.527
where: short stacking energy: -286.253
Base-Backbone interact. energy: -1.452
local terms energy: -296.017630
where:
bonds (distance) C4'-P energy: -56.044
bonds (distance) P-C4' energy: -50.526
flat angles C4'-P-C4' energy: -68.729
flat angles P-C4'-P energy: -44.876
tors. eta vs tors. theta energy: -75.843
Dist. restrs. and SS energy: 2.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -1008.459395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.459395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.311124 (E_RNA)
where:
Base-Base interactions energy: -721.567
where: short stacking energy: -269.958
Base-Backbone interact. energy: 2.040
local terms energy: -290.783713
where:
bonds (distance) C4'-P energy: -53.707
bonds (distance) P-C4' energy: -62.525
flat angles C4'-P-C4' energy: -64.359
flat angles P-C4'-P energy: -41.855
tors. eta vs tors. theta energy: -68.337
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: 9, replica: 3
=====================================
Write number: 175
Temperature: 1.300000
Total energy: -951.389271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.389271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.126792 (E_RNA)
where:
Base-Base interactions energy: -677.641
where: short stacking energy: -254.318
Base-Backbone interact. energy: 0.433
local terms energy: -279.919531
where:
bonds (distance) C4'-P energy: -61.667
bonds (distance) P-C4' energy: -49.611
flat angles C4'-P-C4' energy: -56.045
flat angles P-C4'-P energy: -43.046
tors. eta vs tors. theta energy: -69.551
Dist. restrs. and SS energy: 5.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -914.738133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.738133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.630773 (E_RNA)
where:
Base-Base interactions energy: -685.974
where: short stacking energy: -267.060
Base-Backbone interact. energy: 5.459
local terms energy: -241.116619
where:
bonds (distance) C4'-P energy: -46.117
bonds (distance) P-C4' energy: -47.765
flat angles C4'-P-C4' energy: -47.325
flat angles P-C4'-P energy: -33.230
tors. eta vs tors. theta energy: -66.680
Dist. restrs. and SS energy: 6.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -1290.053315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.053315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.801210 (E_RNA)
where:
Base-Base interactions energy: -898.207
where: short stacking energy: -364.389
Base-Backbone interact. energy: -0.279
local terms energy: -392.315088
where:
bonds (distance) C4'-P energy: -64.386
bonds (distance) P-C4' energy: -68.318
flat angles C4'-P-C4' energy: -83.331
flat angles P-C4'-P energy: -62.687
tors. eta vs tors. theta energy: -113.594
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: 2, replica: 8
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -1287.735630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.735630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.685870 (E_RNA)
where:
Base-Base interactions energy: -899.637
where: short stacking energy: -381.932
Base-Backbone interact. energy: -0.419
local terms energy: -389.629619
where:
bonds (distance) C4'-P energy: -67.325
bonds (distance) P-C4' energy: -66.904
flat angles C4'-P-C4' energy: -77.522
flat angles P-C4'-P energy: -59.056
tors. eta vs tors. theta energy: -118.822
Dist. restrs. and SS energy: 1.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -1250.372940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.372940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.260584 (E_RNA)
where:
Base-Base interactions energy: -881.101
where: short stacking energy: -360.024
Base-Backbone interact. energy: -0.168
local terms energy: -369.991923
where:
bonds (distance) C4'-P energy: -51.690
bonds (distance) P-C4' energy: -68.995
flat angles C4'-P-C4' energy: -76.908
flat angles P-C4'-P energy: -57.856
tors. eta vs tors. theta energy: -114.543
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: 1
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -1241.167627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.167627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.682100 (E_RNA)
where:
Base-Base interactions energy: -874.634
where: short stacking energy: -355.835
Base-Backbone interact. energy: -1.661
local terms energy: -365.386934
where:
bonds (distance) C4'-P energy: -61.141
bonds (distance) P-C4' energy: -54.913
flat angles C4'-P-C4' energy: -78.783
flat angles P-C4'-P energy: -57.245
tors. eta vs tors. theta energy: -113.304
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: 5, replica: 7
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -1206.455439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.455439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.368057 (E_RNA)
where:
Base-Base interactions energy: -854.748
where: short stacking energy: -345.284
Base-Backbone interact. energy: -0.295
local terms energy: -352.325545
where:
bonds (distance) C4'-P energy: -63.225
bonds (distance) P-C4' energy: -63.985
flat angles C4'-P-C4' energy: -73.135
flat angles P-C4'-P energy: -49.111
tors. eta vs tors. theta energy: -102.869
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: 176
Temperature: 1.150000
Total energy: -1129.777011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.777011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.046932 (E_RNA)
where:
Base-Base interactions energy: -809.908
where: short stacking energy: -325.494
Base-Backbone interact. energy: 0.497
local terms energy: -323.636249
where:
bonds (distance) C4'-P energy: -49.116
bonds (distance) P-C4' energy: -60.148
flat angles C4'-P-C4' energy: -73.811
flat angles P-C4'-P energy: -47.727
tors. eta vs tors. theta energy: -92.834
Dist. restrs. and SS energy: 3.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -1108.473096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.473096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.749971 (E_RNA)
where:
Base-Base interactions energy: -794.110
where: short stacking energy: -317.497
Base-Backbone interact. energy: -0.680
local terms energy: -314.959372
where:
bonds (distance) C4'-P energy: -60.474
bonds (distance) P-C4' energy: -48.236
flat angles C4'-P-C4' energy: -73.079
flat angles P-C4'-P energy: -43.920
tors. eta vs tors. theta energy: -89.250
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: 8, replica: 4
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -991.442646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.442646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.369339 (E_RNA)
where:
Base-Base interactions energy: -740.689
where: short stacking energy: -275.918
Base-Backbone interact. energy: -1.660
local terms energy: -253.020549
where:
bonds (distance) C4'-P energy: -48.912
bonds (distance) P-C4' energy: -52.102
flat angles C4'-P-C4' energy: -53.272
flat angles P-C4'-P energy: -24.511
tors. eta vs tors. theta energy: -74.223
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: 9, replica: 3
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -979.037546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.037546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.693308 (E_RNA)
where:
Base-Base interactions energy: -708.980
where: short stacking energy: -268.545
Base-Backbone interact. energy: 1.494
local terms energy: -278.208036
where:
bonds (distance) C4'-P energy: -55.170
bonds (distance) P-C4' energy: -44.774
flat angles C4'-P-C4' energy: -71.992
flat angles P-C4'-P energy: -33.751
tors. eta vs tors. theta energy: -72.521
Dist. restrs. and SS energy: 6.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -914.296275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.296275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.112347 (E_RNA)
where:
Base-Base interactions energy: -674.422
where: short stacking energy: -252.514
Base-Backbone interact. energy: -0.533
local terms energy: -245.157668
where:
bonds (distance) C4'-P energy: -47.031
bonds (distance) P-C4' energy: -52.693
flat angles C4'-P-C4' energy: -42.503
flat angles P-C4'-P energy: -34.881
tors. eta vs tors. theta energy: -68.050
Dist. restrs. and SS energy: 5.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -1290.916472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.916472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.916279 (E_RNA)
where:
Base-Base interactions energy: -904.886
where: short stacking energy: -369.003
Base-Backbone interact. energy: -0.228
local terms energy: -386.802474
where:
bonds (distance) C4'-P energy: -68.326
bonds (distance) P-C4' energy: -75.871
flat angles C4'-P-C4' energy: -82.671
flat angles P-C4'-P energy: -50.805
tors. eta vs tors. theta energy: -109.129
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: 2, replica: 2
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -1265.106618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.106618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.590253 (E_RNA)
where:
Base-Base interactions energy: -883.340
where: short stacking energy: -365.584
Base-Backbone interact. energy: -0.470
local terms energy: -381.780071
where:
bonds (distance) C4'-P energy: -68.193
bonds (distance) P-C4' energy: -66.733
flat angles C4'-P-C4' energy: -82.787
flat angles P-C4'-P energy: -58.060
tors. eta vs tors. theta energy: -106.007
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: 3, replica: 8
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -1254.503746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.503746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.004729 (E_RNA)
where:
Base-Base interactions energy: -884.402
where: short stacking energy: -346.821
Base-Backbone interact. energy: -0.656
local terms energy: -369.946754
where:
bonds (distance) C4'-P energy: -62.012
bonds (distance) P-C4' energy: -66.893
flat angles C4'-P-C4' energy: -79.162
flat angles P-C4'-P energy: -49.360
tors. eta vs tors. theta energy: -112.520
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: 4, replica: 7
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -1206.636655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.636655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.436149 (E_RNA)
where:
Base-Base interactions energy: -859.799
where: short stacking energy: -345.571
Base-Backbone interact. energy: -1.443
local terms energy: -346.194524
where:
bonds (distance) C4'-P energy: -61.737
bonds (distance) P-C4' energy: -56.061
flat angles C4'-P-C4' energy: -71.588
flat angles P-C4'-P energy: -50.286
tors. eta vs tors. theta energy: -106.523
Dist. restrs. and SS energy: 0.799 (S_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: 177
Temperature: 1.100000
Total energy: -1215.913438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.913438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.836527 (E_RNA)
where:
Base-Base interactions energy: -856.759
where: short stacking energy: -353.813
Base-Backbone interact. energy: -0.279
local terms energy: -359.797749
where:
bonds (distance) C4'-P energy: -64.918
bonds (distance) P-C4' energy: -61.555
flat angles C4'-P-C4' energy: -72.515
flat angles P-C4'-P energy: -53.071
tors. eta vs tors. theta energy: -107.740
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: 6, replica: 6
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -1136.271935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.271935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.377932 (E_RNA)
where:
Base-Base interactions energy: -815.217
where: short stacking energy: -337.951
Base-Backbone interact. energy: -0.815
local terms energy: -321.345808
where:
bonds (distance) C4'-P energy: -53.135
bonds (distance) P-C4' energy: -44.355
flat angles C4'-P-C4' energy: -77.404
flat angles P-C4'-P energy: -51.776
tors. eta vs tors. theta energy: -94.676
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: 7, replica: 10
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -1069.254377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.254377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.394271 (E_RNA)
where:
Base-Base interactions energy: -785.666
where: short stacking energy: -297.241
Base-Backbone interact. energy: -0.623
local terms energy: -284.105242
where:
bonds (distance) C4'-P energy: -48.283
bonds (distance) P-C4' energy: -49.016
flat angles C4'-P-C4' energy: -61.040
flat angles P-C4'-P energy: -46.936
tors. eta vs tors. theta energy: -78.831
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: 8, replica: 4
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -1006.488885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.488885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.933139 (E_RNA)
where:
Base-Base interactions energy: -743.008
where: short stacking energy: -297.165
Base-Backbone interact. energy: 2.238
local terms energy: -268.163056
where:
bonds (distance) C4'-P energy: -44.547
bonds (distance) P-C4' energy: -39.629
flat angles C4'-P-C4' energy: -66.162
flat angles P-C4'-P energy: -35.285
tors. eta vs tors. theta energy: -82.539
Dist. restrs. and SS energy: 2.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -963.245021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.245021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.685713 (E_RNA)
where:
Base-Base interactions energy: -703.375
where: short stacking energy: -270.996
Base-Backbone interact. energy: -0.599
local terms energy: -265.711918
where:
bonds (distance) C4'-P energy: -41.910
bonds (distance) P-C4' energy: -48.636
flat angles C4'-P-C4' energy: -64.914
flat angles P-C4'-P energy: -28.995
tors. eta vs tors. theta energy: -81.257
Dist. restrs. and SS energy: 6.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -964.985467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.985467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.307869 (E_RNA)
where:
Base-Base interactions energy: -680.677
where: short stacking energy: -268.647
Base-Backbone interact. energy: 2.453
local terms energy: -294.083958
where:
bonds (distance) C4'-P energy: -53.639
bonds (distance) P-C4' energy: -61.762
flat angles C4'-P-C4' energy: -64.523
flat angles P-C4'-P energy: -32.535
tors. eta vs tors. theta energy: -81.624
Dist. restrs. and SS energy: 7.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -1301.405871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.405871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.098460 (E_RNA)
where:
Base-Base interactions energy: -918.374
where: short stacking energy: -369.054
Base-Backbone interact. energy: -2.723
local terms energy: -381.001543
where:
bonds (distance) C4'-P energy: -63.584
bonds (distance) P-C4' energy: -67.324
flat angles C4'-P-C4' energy: -77.190
flat angles P-C4'-P energy: -57.112
tors. eta vs tors. theta energy: -115.792
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: 2, replica: 2
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -1262.363769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.363769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.924720 (E_RNA)
where:
Base-Base interactions energy: -874.204
where: short stacking energy: -373.495
Base-Backbone interact. energy: 1.456
local terms energy: -390.176969
where:
bonds (distance) C4'-P energy: -71.369
bonds (distance) P-C4' energy: -68.042
flat angles C4'-P-C4' energy: -77.830
flat angles P-C4'-P energy: -55.393
tors. eta vs tors. theta energy: -117.543
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: 8
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -1240.162346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.162346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.545664 (E_RNA)
where:
Base-Base interactions energy: -864.845
where: short stacking energy: -343.330
Base-Backbone interact. energy: -0.384
local terms energy: -376.316036
where:
bonds (distance) C4'-P energy: -72.972
bonds (distance) P-C4' energy: -67.435
flat angles C4'-P-C4' energy: -77.586
flat angles P-C4'-P energy: -51.054
tors. eta vs tors. theta energy: -107.269
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: 4, replica: 7
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -1217.938682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.938682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.041846 (E_RNA)
where:
Base-Base interactions energy: -854.708
where: short stacking energy: -345.227
Base-Backbone interact. energy: -0.537
local terms energy: -363.796972
where:
bonds (distance) C4'-P energy: -55.376
bonds (distance) P-C4' energy: -73.111
flat angles C4'-P-C4' energy: -69.367
flat angles P-C4'-P energy: -56.320
tors. eta vs tors. theta energy: -109.623
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: 5, replica: 1
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -1188.545825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.545825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.107503 (E_RNA)
where:
Base-Base interactions energy: -823.000
where: short stacking energy: -333.373
Base-Backbone interact. energy: -0.982
local terms energy: -366.125000
where:
bonds (distance) C4'-P energy: -64.472
bonds (distance) P-C4' energy: -66.178
flat angles C4'-P-C4' energy: -69.433
flat angles P-C4'-P energy: -54.850
tors. eta vs tors. theta energy: -111.191
Dist. restrs. and SS energy: 1.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -1097.528949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.528949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.544634 (E_RNA)
where:
Base-Base interactions energy: -769.371
where: short stacking energy: -298.993
Base-Backbone interact. energy: -2.336
local terms energy: -329.837901
where:
bonds (distance) C4'-P energy: -50.623
bonds (distance) P-C4' energy: -61.869
flat angles C4'-P-C4' energy: -73.012
flat angles P-C4'-P energy: -56.347
tors. eta vs tors. theta energy: -87.987
Dist. restrs. and SS energy: 4.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -1031.139452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.139452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.261431 (E_RNA)
where:
Base-Base interactions energy: -742.664
where: short stacking energy: -267.402
Base-Backbone interact. energy: 2.422
local terms energy: -294.019495
where:
bonds (distance) C4'-P energy: -50.149
bonds (distance) P-C4' energy: -67.570
flat angles C4'-P-C4' energy: -64.063
flat angles P-C4'-P energy: -40.501
tors. eta vs tors. theta energy: -71.737
Dist. restrs. and SS energy: 3.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -1043.816675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.816675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.043016 (E_RNA)
where:
Base-Base interactions energy: -748.036
where: short stacking energy: -288.111
Base-Backbone interact. energy: -1.245
local terms energy: -296.761414
where:
bonds (distance) C4'-P energy: -49.808
bonds (distance) P-C4' energy: -64.143
flat angles C4'-P-C4' energy: -57.680
flat angles P-C4'-P energy: -41.883
tors. eta vs tors. theta energy: -83.247
Dist. restrs. and SS energy: 2.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -921.827062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.827062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.515980 (E_RNA)
where:
Base-Base interactions energy: -661.881
where: short stacking energy: -254.463
Base-Backbone interact. energy: -0.650
local terms energy: -269.984616
where:
bonds (distance) C4'-P energy: -51.521
bonds (distance) P-C4' energy: -58.473
flat angles C4'-P-C4' energy: -59.550
flat angles P-C4'-P energy: -33.595
tors. eta vs tors. theta energy: -66.846
Dist. restrs. and SS energy: 10.689 (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: 9
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -934.284501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.284501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.394737 (E_RNA)
where:
Base-Base interactions energy: -665.103
where: short stacking energy: -248.326
Base-Backbone interact. energy: -0.681
local terms energy: -271.610699
where:
bonds (distance) C4'-P energy: -45.624
bonds (distance) P-C4' energy: -59.128
flat angles C4'-P-C4' energy: -56.424
flat angles P-C4'-P energy: -39.776
tors. eta vs tors. theta energy: -70.659
Dist. restrs. and SS energy: 3.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -1316.752355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.752355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.712686 (E_RNA)
where:
Base-Base interactions energy: -923.075
where: short stacking energy: -387.472
Base-Backbone interact. energy: -0.329
local terms energy: -394.307941
where:
bonds (distance) C4'-P energy: -53.891
bonds (distance) P-C4' energy: -79.116
flat angles C4'-P-C4' energy: -79.189
flat angles P-C4'-P energy: -60.637
tors. eta vs tors. theta energy: -121.476
Dist. restrs. and SS energy: 0.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -1279.026034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.026034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.876542 (E_RNA)
where:
Base-Base interactions energy: -901.552
where: short stacking energy: -386.466
Base-Backbone interact. energy: -1.271
local terms energy: -377.053507
where:
bonds (distance) C4'-P energy: -65.335
bonds (distance) P-C4' energy: -65.017
flat angles C4'-P-C4' energy: -75.044
flat angles P-C4'-P energy: -55.550
tors. eta vs tors. theta energy: -116.107
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: 3, replica: 8
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -1241.014108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.014108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.678798 (E_RNA)
where:
Base-Base interactions energy: -877.804
where: short stacking energy: -349.105
Base-Backbone interact. energy: -1.729
local terms energy: -362.145808
where:
bonds (distance) C4'-P energy: -53.999
bonds (distance) P-C4' energy: -64.428
flat angles C4'-P-C4' energy: -76.359
flat angles P-C4'-P energy: -67.026
tors. eta vs tors. theta energy: -100.334
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: 4, replica: 7
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -1231.444026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.444026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.913504 (E_RNA)
where:
Base-Base interactions energy: -871.122
where: short stacking energy: -354.035
Base-Backbone interact. energy: -0.361
local terms energy: -360.430636
where:
bonds (distance) C4'-P energy: -62.243
bonds (distance) P-C4' energy: -59.290
flat angles C4'-P-C4' energy: -71.292
flat angles P-C4'-P energy: -52.866
tors. eta vs tors. theta energy: -114.740
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: 5, replica: 1
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -1189.083161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.083161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.439648 (E_RNA)
where:
Base-Base interactions energy: -863.770
where: short stacking energy: -346.792
Base-Backbone interact. energy: -0.438
local terms energy: -326.231779
where:
bonds (distance) C4'-P energy: -55.714
bonds (distance) P-C4' energy: -52.869
flat angles C4'-P-C4' energy: -69.213
flat angles P-C4'-P energy: -45.959
tors. eta vs tors. theta energy: -102.476
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: 6, replica: 4
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -1092.643233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.643233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.770285 (E_RNA)
where:
Base-Base interactions energy: -770.323
where: short stacking energy: -307.703
Base-Backbone interact. energy: -1.564
local terms energy: -323.883320
where:
bonds (distance) C4'-P energy: -60.355
bonds (distance) P-C4' energy: -66.512
flat angles C4'-P-C4' energy: -77.582
flat angles P-C4'-P energy: -42.541
tors. eta vs tors. theta energy: -76.893
Dist. restrs. and SS energy: 3.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -1057.163133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.163133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.783801 (E_RNA)
where:
Base-Base interactions energy: -749.095
where: short stacking energy: -285.820
Base-Backbone interact. energy: -0.094
local terms energy: -316.594057
where:
bonds (distance) C4'-P energy: -61.118
bonds (distance) P-C4' energy: -57.131
flat angles C4'-P-C4' energy: -70.871
flat angles P-C4'-P energy: -45.754
tors. eta vs tors. theta energy: -81.720
Dist. restrs. and SS energy: 8.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -1058.405960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.405960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.846029 (E_RNA)
where:
Base-Base interactions energy: -761.888
where: short stacking energy: -307.427
Base-Backbone interact. energy: -1.353
local terms energy: -297.604628
where:
bonds (distance) C4'-P energy: -52.407
bonds (distance) P-C4' energy: -48.027
flat angles C4'-P-C4' energy: -65.180
flat angles P-C4'-P energy: -45.924
tors. eta vs tors. theta energy: -86.067
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: 9, replica: 3
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -944.981274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.981274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.983927 (E_RNA)
where:
Base-Base interactions energy: -667.402
where: short stacking energy: -260.574
Base-Backbone interact. energy: -2.304
local terms energy: -288.278094
where:
bonds (distance) C4'-P energy: -61.076
bonds (distance) P-C4' energy: -53.178
flat angles C4'-P-C4' energy: -61.599
flat angles P-C4'-P energy: -40.896
tors. eta vs tors. theta energy: -71.530
Dist. restrs. and SS energy: 13.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -970.212689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.212689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.686985 (E_RNA)
where:
Base-Base interactions energy: -718.437
where: short stacking energy: -268.485
Base-Backbone interact. energy: 1.573
local terms energy: -263.822774
where:
bonds (distance) C4'-P energy: -48.360
bonds (distance) P-C4' energy: -56.385
flat angles C4'-P-C4' energy: -47.833
flat angles P-C4'-P energy: -41.706
tors. eta vs tors. theta energy: -69.539
Dist. restrs. and SS energy: 10.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -1307.212083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.212083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.660420 (E_RNA)
where:
Base-Base interactions energy: -913.932
where: short stacking energy: -379.795
Base-Backbone interact. energy: 0.287
local terms energy: -394.014754
where:
bonds (distance) C4'-P energy: -68.179
bonds (distance) P-C4' energy: -72.595
flat angles C4'-P-C4' energy: -78.154
flat angles P-C4'-P energy: -57.369
tors. eta vs tors. theta energy: -117.717
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: 2, replica: 2
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -1263.958068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.958068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.650394 (E_RNA)
where:
Base-Base interactions energy: -887.550
where: short stacking energy: -374.178
Base-Backbone interact. energy: -0.207
local terms energy: -376.892760
where:
bonds (distance) C4'-P energy: -67.645
bonds (distance) P-C4' energy: -65.662
flat angles C4'-P-C4' energy: -77.044
flat angles P-C4'-P energy: -53.608
tors. eta vs tors. theta energy: -112.933
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: 3, replica: 8
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -1241.517153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.517153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.417949 (E_RNA)
where:
Base-Base interactions energy: -879.901
where: short stacking energy: -355.536
Base-Backbone interact. energy: -0.183
local terms energy: -362.333681
where:
bonds (distance) C4'-P energy: -62.096
bonds (distance) P-C4' energy: -57.997
flat angles C4'-P-C4' energy: -80.996
flat angles P-C4'-P energy: -55.747
tors. eta vs tors. theta energy: -105.498
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: 4, replica: 7
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -1208.922202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.922202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.704781 (E_RNA)
where:
Base-Base interactions energy: -857.401
where: short stacking energy: -337.229
Base-Backbone interact. energy: -0.410
local terms energy: -351.893553
where:
bonds (distance) C4'-P energy: -65.969
bonds (distance) P-C4' energy: -67.456
flat angles C4'-P-C4' energy: -60.863
flat angles P-C4'-P energy: -53.216
tors. eta vs tors. theta energy: -104.389
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -1188.039464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.039464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.152785 (E_RNA)
where:
Base-Base interactions energy: -831.357
where: short stacking energy: -340.370
Base-Backbone interact. energy: -0.288
local terms energy: -357.507727
where:
bonds (distance) C4'-P energy: -60.254
bonds (distance) P-C4' energy: -66.493
flat angles C4'-P-C4' energy: -70.804
flat angles P-C4'-P energy: -53.006
tors. eta vs tors. theta energy: -106.950
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: 6, replica: 4
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -1078.261969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.261969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.294497 (E_RNA)
where:
Base-Base interactions energy: -768.088
where: short stacking energy: -294.991
Base-Backbone interact. energy: -0.564
local terms energy: -311.642167
where:
bonds (distance) C4'-P energy: -58.752
bonds (distance) P-C4' energy: -58.166
flat angles C4'-P-C4' energy: -63.695
flat angles P-C4'-P energy: -41.230
tors. eta vs tors. theta energy: -89.799
Dist. restrs. and SS energy: 2.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -1039.011640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.011640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.643393 (E_RNA)
where:
Base-Base interactions energy: -731.240
where: short stacking energy: -285.411
Base-Backbone interact. energy: -0.436
local terms energy: -311.966997
where:
bonds (distance) C4'-P energy: -48.794
bonds (distance) P-C4' energy: -65.517
flat angles C4'-P-C4' energy: -59.950
flat angles P-C4'-P energy: -52.178
tors. eta vs tors. theta energy: -85.528
Dist. restrs. and SS energy: 4.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -1065.087309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.087309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.423209 (E_RNA)
where:
Base-Base interactions energy: -781.250
where: short stacking energy: -286.004
Base-Backbone interact. energy: -0.106
local terms energy: -288.066744
where:
bonds (distance) C4'-P energy: -46.173
bonds (distance) P-C4' energy: -58.340
flat angles C4'-P-C4' energy: -67.039
flat angles P-C4'-P energy: -39.003
tors. eta vs tors. theta energy: -77.511
Dist. restrs. and SS energy: 4.336 (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: 180
Temperature: 1.300000
Total energy: -951.310948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.310948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.173563 (E_RNA)
where:
Base-Base interactions energy: -688.354
where: short stacking energy: -249.971
Base-Backbone interact. energy: -0.936
local terms energy: -270.883081
where:
bonds (distance) C4'-P energy: -55.042
bonds (distance) P-C4' energy: -49.167
flat angles C4'-P-C4' energy: -64.129
flat angles P-C4'-P energy: -31.994
tors. eta vs tors. theta energy: -70.550
Dist. restrs. and SS energy: 8.863 (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: 3
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -915.614373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.614373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.337919 (E_RNA)
where:
Base-Base interactions energy: -662.953
where: short stacking energy: -248.432
Base-Backbone interact. energy: 3.311
local terms energy: -268.695697
where:
bonds (distance) C4'-P energy: -50.044
bonds (distance) P-C4' energy: -53.984
flat angles C4'-P-C4' energy: -56.060
flat angles P-C4'-P energy: -43.944
tors. eta vs tors. theta energy: -64.664
Dist. restrs. and SS energy: 12.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -1289.752006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.752006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.544914 (E_RNA)
where:
Base-Base interactions energy: -898.831
where: short stacking energy: -369.998
Base-Backbone interact. energy: -0.912
local terms energy: -391.969772
where:
bonds (distance) C4'-P energy: -74.327
bonds (distance) P-C4' energy: -65.031
flat angles C4'-P-C4' energy: -81.860
flat angles P-C4'-P energy: -61.749
tors. eta vs tors. theta energy: -109.003
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -1272.939363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.939363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.596943 (E_RNA)
where:
Base-Base interactions energy: -891.311
where: short stacking energy: -369.929
Base-Backbone interact. energy: 0.336
local terms energy: -382.826105
where:
bonds (distance) C4'-P energy: -62.652
bonds (distance) P-C4' energy: -69.720
flat angles C4'-P-C4' energy: -76.845
flat angles P-C4'-P energy: -60.145
tors. eta vs tors. theta energy: -113.464
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -1245.685554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.685554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.784196 (E_RNA)
where:
Base-Base interactions energy: -862.055
where: short stacking energy: -353.775
Base-Backbone interact. energy: -0.374
local terms energy: -384.355252
where:
bonds (distance) C4'-P energy: -65.623
bonds (distance) P-C4' energy: -70.862
flat angles C4'-P-C4' energy: -75.233
flat angles P-C4'-P energy: -59.690
tors. eta vs tors. theta energy: -112.948
Dist. restrs. and SS energy: 1.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -1236.919672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.919672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.915332 (E_RNA)
where:
Base-Base interactions energy: -872.393
where: short stacking energy: -351.788
Base-Backbone interact. energy: -0.672
local terms energy: -364.850279
where:
bonds (distance) C4'-P energy: -66.595
bonds (distance) P-C4' energy: -65.209
flat angles C4'-P-C4' energy: -72.130
flat angles P-C4'-P energy: -51.462
tors. eta vs tors. theta energy: -109.454
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: 5, replica: 7
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -1208.969220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.969220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.668514 (E_RNA)
where:
Base-Base interactions energy: -846.541
where: short stacking energy: -345.778
Base-Backbone interact. energy: -0.314
local terms energy: -362.813804
where:
bonds (distance) C4'-P energy: -57.335
bonds (distance) P-C4' energy: -69.001
flat angles C4'-P-C4' energy: -70.862
flat angles P-C4'-P energy: -58.363
tors. eta vs tors. theta energy: -107.253
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: 6, replica: 6
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -1097.207479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.207479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.091755 (E_RNA)
where:
Base-Base interactions energy: -793.248
where: short stacking energy: -332.364
Base-Backbone interact. energy: -1.142
local terms energy: -304.702509
where:
bonds (distance) C4'-P energy: -48.737
bonds (distance) P-C4' energy: -65.202
flat angles C4'-P-C4' energy: -64.443
flat angles P-C4'-P energy: -37.077
tors. eta vs tors. theta energy: -89.244
Dist. restrs. and SS energy: 1.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -1058.831291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.831291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.037239 (E_RNA)
where:
Base-Base interactions energy: -739.956
where: short stacking energy: -304.506
Base-Backbone interact. energy: -3.858
local terms energy: -319.222622
where:
bonds (distance) C4'-P energy: -59.839
bonds (distance) P-C4' energy: -56.713
flat angles C4'-P-C4' energy: -70.950
flat angles P-C4'-P energy: -47.224
tors. eta vs tors. theta energy: -84.497
Dist. restrs. and SS energy: 4.206 (S_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: -1039.315205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.315205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.479414 (E_RNA)
where:
Base-Base interactions energy: -746.742
where: short stacking energy: -269.598
Base-Backbone interact. energy: 1.227
local terms energy: -299.963820
where:
bonds (distance) C4'-P energy: -54.773
bonds (distance) P-C4' energy: -62.565
flat angles C4'-P-C4' energy: -68.696
flat angles P-C4'-P energy: -35.371
tors. eta vs tors. theta energy: -78.560
Dist. restrs. and SS energy: 6.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -969.128961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.128961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.473895 (E_RNA)
where:
Base-Base interactions energy: -712.343
where: short stacking energy: -277.596
Base-Backbone interact. energy: 4.089
local terms energy: -266.219874
where:
bonds (distance) C4'-P energy: -40.450
bonds (distance) P-C4' energy: -42.888
flat angles C4'-P-C4' energy: -62.979
flat angles P-C4'-P energy: -47.519
tors. eta vs tors. theta energy: -72.383
Dist. restrs. and SS energy: 5.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -912.927644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.927644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.680339 (E_RNA)
where:
Base-Base interactions energy: -657.738
where: short stacking energy: -242.020
Base-Backbone interact. energy: -0.170
local terms energy: -267.772773
where:
bonds (distance) C4'-P energy: -42.016
bonds (distance) P-C4' energy: -64.888
flat angles C4'-P-C4' energy: -55.738
flat angles P-C4'-P energy: -41.820
tors. eta vs tors. theta energy: -63.312
Dist. restrs. and SS energy: 12.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -1316.075318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.075318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.477130 (E_RNA)
where:
Base-Base interactions energy: -915.447
where: short stacking energy: -365.107
Base-Backbone interact. energy: -0.129
local terms energy: -400.901648
where:
bonds (distance) C4'-P energy: -78.069
bonds (distance) P-C4' energy: -68.704
flat angles C4'-P-C4' energy: -77.493
flat angles P-C4'-P energy: -56.354
tors. eta vs tors. theta energy: -120.281
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: 2, replica: 8
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -1274.290682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.290682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.383308 (E_RNA)
where:
Base-Base interactions energy: -890.776
where: short stacking energy: -353.606
Base-Backbone interact. energy: -1.745
local terms energy: -382.862042
where:
bonds (distance) C4'-P energy: -65.201
bonds (distance) P-C4' energy: -65.745
flat angles C4'-P-C4' energy: -78.084
flat angles P-C4'-P energy: -62.515
tors. eta vs tors. theta energy: -111.317
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: 3, replica: 1
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -1260.232051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.232051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.911536 (E_RNA)
where:
Base-Base interactions energy: -883.994
where: short stacking energy: -363.037
Base-Backbone interact. energy: -1.961
local terms energy: -374.955983
where:
bonds (distance) C4'-P energy: -67.659
bonds (distance) P-C4' energy: -65.841
flat angles C4'-P-C4' energy: -74.087
flat angles P-C4'-P energy: -53.677
tors. eta vs tors. theta energy: -113.692
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: 4, replica: 2
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -1223.633252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.633252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.927370 (E_RNA)
where:
Base-Base interactions energy: -880.073
where: short stacking energy: -361.794
Base-Backbone interact. energy: -0.022
local terms energy: -344.832152
where:
bonds (distance) C4'-P energy: -57.280
bonds (distance) P-C4' energy: -57.149
flat angles C4'-P-C4' energy: -76.923
flat angles P-C4'-P energy: -46.199
tors. eta vs tors. theta energy: -107.281
Dist. restrs. and SS energy: 1.294 (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: 7
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -1184.115443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.115443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.982719 (E_RNA)
where:
Base-Base interactions energy: -837.785
where: short stacking energy: -334.647
Base-Backbone interact. energy: 0.638
local terms energy: -347.835621
where:
bonds (distance) C4'-P energy: -57.422
bonds (distance) P-C4' energy: -68.397
flat angles C4'-P-C4' energy: -74.145
flat angles P-C4'-P energy: -42.001
tors. eta vs tors. theta energy: -105.870
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: 6, replica: 6
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -1135.147403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.147403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.343290 (E_RNA)
where:
Base-Base interactions energy: -805.083
where: short stacking energy: -319.675
Base-Backbone interact. energy: -0.025
local terms energy: -334.234883
where:
bonds (distance) C4'-P energy: -63.747
bonds (distance) P-C4' energy: -59.071
flat angles C4'-P-C4' energy: -63.776
flat angles P-C4'-P energy: -47.680
tors. eta vs tors. theta energy: -99.961
Dist. restrs. and SS energy: 4.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -1079.883789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.883789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.924967 (E_RNA)
where:
Base-Base interactions energy: -784.860
where: short stacking energy: -294.030
Base-Backbone interact. energy: -1.189
local terms energy: -297.876065
where:
bonds (distance) C4'-P energy: -54.080
bonds (distance) P-C4' energy: -57.961
flat angles C4'-P-C4' energy: -55.297
flat angles P-C4'-P energy: -42.589
tors. eta vs tors. theta energy: -87.949
Dist. restrs. and SS energy: 4.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -1012.811039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.811039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.474193 (E_RNA)
where:
Base-Base interactions energy: -727.558
where: short stacking energy: -271.863
Base-Backbone interact. energy: -0.994
local terms energy: -286.922528
where:
bonds (distance) C4'-P energy: -50.494
bonds (distance) P-C4' energy: -52.939
flat angles C4'-P-C4' energy: -66.969
flat angles P-C4'-P energy: -37.648
tors. eta vs tors. theta energy: -78.873
Dist. restrs. and SS energy: 2.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -953.751038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.751038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.291901 (E_RNA)
where:
Base-Base interactions energy: -664.776
where: short stacking energy: -265.112
Base-Backbone interact. energy: 0.416
local terms energy: -296.931757
where:
bonds (distance) C4'-P energy: -50.861
bonds (distance) P-C4' energy: -69.578
flat angles C4'-P-C4' energy: -68.190
flat angles P-C4'-P energy: -35.924
tors. eta vs tors. theta energy: -72.379
Dist. restrs. and SS energy: 7.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -956.746004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.746004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.647109 (E_RNA)
where:
Base-Base interactions energy: -682.380
where: short stacking energy: -267.286
Base-Backbone interact. energy: -1.698
local terms energy: -279.568977
where:
bonds (distance) C4'-P energy: -54.532
bonds (distance) P-C4' energy: -50.852
flat angles C4'-P-C4' energy: -62.330
flat angles P-C4'-P energy: -40.781
tors. eta vs tors. theta energy: -71.074
Dist. restrs. and SS energy: 6.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -1306.413304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.413304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.767003 (E_RNA)
where:
Base-Base interactions energy: -927.378
where: short stacking energy: -389.297
Base-Backbone interact. energy: 4.486
local terms energy: -383.874615
where:
bonds (distance) C4'-P energy: -72.065
bonds (distance) P-C4' energy: -70.646
flat angles C4'-P-C4' energy: -75.460
flat angles P-C4'-P energy: -45.959
tors. eta vs tors. theta energy: -119.746
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: 1
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -1271.790539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.790539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.713320 (E_RNA)
where:
Base-Base interactions energy: -898.024
where: short stacking energy: -368.645
Base-Backbone interact. energy: 0.246
local terms energy: -374.935114
where:
bonds (distance) C4'-P energy: -62.607
bonds (distance) P-C4' energy: -63.764
flat angles C4'-P-C4' energy: -78.286
flat angles P-C4'-P energy: -52.501
tors. eta vs tors. theta energy: -117.776
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: 3, replica: 8
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -1247.258099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.258099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.561542 (E_RNA)
where:
Base-Base interactions energy: -883.248
where: short stacking energy: -358.657
Base-Backbone interact. energy: -0.242
local terms energy: -365.071291
where:
bonds (distance) C4'-P energy: -64.965
bonds (distance) P-C4' energy: -66.745
flat angles C4'-P-C4' energy: -69.268
flat angles P-C4'-P energy: -56.155
tors. eta vs tors. theta energy: -107.938
Dist. restrs. and SS energy: 1.303 (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: 2
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -1211.846183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.846183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.928423 (E_RNA)
where:
Base-Base interactions energy: -864.515
where: short stacking energy: -363.364
Base-Backbone interact. energy: -0.127
local terms energy: -348.286543
where:
bonds (distance) C4'-P energy: -58.632
bonds (distance) P-C4' energy: -62.276
flat angles C4'-P-C4' energy: -67.590
flat angles P-C4'-P energy: -44.592
tors. eta vs tors. theta energy: -115.197
Dist. restrs. and SS energy: 1.082 (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: 7
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -1170.128590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.128590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.126492 (E_RNA)
where:
Base-Base interactions energy: -837.808
where: short stacking energy: -337.193
Base-Backbone interact. energy: -0.846
local terms energy: -333.472083
where:
bonds (distance) C4'-P energy: -67.578
bonds (distance) P-C4' energy: -56.517
flat angles C4'-P-C4' energy: -65.926
flat angles P-C4'-P energy: -38.809
tors. eta vs tors. theta energy: -104.642
Dist. restrs. and SS energy: 1.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -1135.003153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.003153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.059324 (E_RNA)
where:
Base-Base interactions energy: -813.279
where: short stacking energy: -329.736
Base-Backbone interact. energy: -2.214
local terms energy: -322.566189
where:
bonds (distance) C4'-P energy: -66.684
bonds (distance) P-C4' energy: -51.114
flat angles C4'-P-C4' energy: -63.460
flat angles P-C4'-P energy: -45.216
tors. eta vs tors. theta energy: -96.092
Dist. restrs. and SS energy: 3.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -1104.299307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.299307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.666423 (E_RNA)
where:
Base-Base interactions energy: -781.944
where: short stacking energy: -299.939
Base-Backbone interact. energy: -0.622
local terms energy: -324.099822
where:
bonds (distance) C4'-P energy: -64.234
bonds (distance) P-C4' energy: -60.856
flat angles C4'-P-C4' energy: -65.229
flat angles P-C4'-P energy: -46.467
tors. eta vs tors. theta energy: -87.314
Dist. restrs. and SS energy: 2.367 (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: 4
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -1010.828146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.828146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.145211 (E_RNA)
where:
Base-Base interactions energy: -736.307
where: short stacking energy: -271.112
Base-Backbone interact. energy: 0.220
local terms energy: -281.059062
where:
bonds (distance) C4'-P energy: -43.891
bonds (distance) P-C4' energy: -50.448
flat angles C4'-P-C4' energy: -63.385
flat angles P-C4'-P energy: -45.685
tors. eta vs tors. theta energy: -77.650
Dist. restrs. and SS energy: 6.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -910.046882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.046882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.463979 (E_RNA)
where:
Base-Base interactions energy: -637.741
where: short stacking energy: -250.619
Base-Backbone interact. energy: 2.443
local terms energy: -285.166512
where:
bonds (distance) C4'-P energy: -57.011
bonds (distance) P-C4' energy: -57.821
flat angles C4'-P-C4' energy: -59.816
flat angles P-C4'-P energy: -44.006
tors. eta vs tors. theta energy: -66.513
Dist. restrs. and SS energy: 10.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -970.411662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.411662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.496589 (E_RNA)
where:
Base-Base interactions energy: -704.769
where: short stacking energy: -264.252
Base-Backbone interact. energy: -1.003
local terms energy: -268.725247
where:
bonds (distance) C4'-P energy: -48.967
bonds (distance) P-C4' energy: -60.679
flat angles C4'-P-C4' energy: -57.827
flat angles P-C4'-P energy: -29.609
tors. eta vs tors. theta energy: -71.644
Dist. restrs. and SS energy: 4.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -1309.763380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.763380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.317827 (E_RNA)
where:
Base-Base interactions energy: -920.546
where: short stacking energy: -386.060
Base-Backbone interact. energy: -0.153
local terms energy: -389.618758
where:
bonds (distance) C4'-P energy: -72.386
bonds (distance) P-C4' energy: -69.726
flat angles C4'-P-C4' energy: -77.709
flat angles P-C4'-P energy: -51.320
tors. eta vs tors. theta energy: -118.478
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: 2, replica: 1
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -1291.691240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.691240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.340299 (E_RNA)
where:
Base-Base interactions energy: -891.244
where: short stacking energy: -384.084
Base-Backbone interact. energy: 0.436
local terms energy: -401.532581
where:
bonds (distance) C4'-P energy: -71.424
bonds (distance) P-C4' energy: -68.677
flat angles C4'-P-C4' energy: -82.543
flat angles P-C4'-P energy: -58.228
tors. eta vs tors. theta energy: -120.660
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: 3, replica: 2
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -1244.070625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.070625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.918366 (E_RNA)
where:
Base-Base interactions energy: -887.549
where: short stacking energy: -366.321
Base-Backbone interact. energy: -0.489
local terms energy: -356.880808
where:
bonds (distance) C4'-P energy: -56.632
bonds (distance) P-C4' energy: -64.866
flat angles C4'-P-C4' energy: -71.991
flat angles P-C4'-P energy: -51.782
tors. eta vs tors. theta energy: -111.610
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: 4, replica: 8
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -1221.314578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.314578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.634489 (E_RNA)
where:
Base-Base interactions energy: -864.381
where: short stacking energy: -355.243
Base-Backbone interact. energy: -0.687
local terms energy: -357.566420
where:
bonds (distance) C4'-P energy: -62.612
bonds (distance) P-C4' energy: -66.612
flat angles C4'-P-C4' energy: -68.861
flat angles P-C4'-P energy: -47.861
tors. eta vs tors. theta energy: -111.620
Dist. restrs. and SS energy: 1.320 (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: 7
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -1157.994817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.994817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.879825 (E_RNA)
where:
Base-Base interactions energy: -825.200
where: short stacking energy: -326.780
Base-Backbone interact. energy: -0.868
local terms energy: -332.811907
where:
bonds (distance) C4'-P energy: -65.702
bonds (distance) P-C4' energy: -62.912
flat angles C4'-P-C4' energy: -66.292
flat angles P-C4'-P energy: -45.611
tors. eta vs tors. theta energy: -92.296
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: 6, replica: 6
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -1097.115072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.115072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.778194 (E_RNA)
where:
Base-Base interactions energy: -771.293
where: short stacking energy: -300.124
Base-Backbone interact. energy: 0.020
local terms energy: -331.506044
where:
bonds (distance) C4'-P energy: -60.365
bonds (distance) P-C4' energy: -60.027
flat angles C4'-P-C4' energy: -75.249
flat angles P-C4'-P energy: -49.123
tors. eta vs tors. theta energy: -86.742
Dist. restrs. and SS energy: 5.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -1086.748403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.748403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.770573 (E_RNA)
where:
Base-Base interactions energy: -793.156
where: short stacking energy: -303.349
Base-Backbone interact. energy: 0.111
local terms energy: -296.725930
where:
bonds (distance) C4'-P energy: -48.266
bonds (distance) P-C4' energy: -50.982
flat angles C4'-P-C4' energy: -65.789
flat angles P-C4'-P energy: -46.947
tors. eta vs tors. theta energy: -84.742
Dist. restrs. and SS energy: 3.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -998.599050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.599050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.185122 (E_RNA)
where:
Base-Base interactions energy: -739.495
where: short stacking energy: -282.617
Base-Backbone interact. energy: -1.596
local terms energy: -260.093863
where:
bonds (distance) C4'-P energy: -53.063
bonds (distance) P-C4' energy: -47.451
flat angles C4'-P-C4' energy: -59.225
flat angles P-C4'-P energy: -31.906
tors. eta vs tors. theta energy: -68.448
Dist. restrs. and SS energy: 2.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -1007.724941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.724941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.448963 (E_RNA)
where:
Base-Base interactions energy: -723.428
where: short stacking energy: -273.189
Base-Backbone interact. energy: 4.890
local terms energy: -290.910626
where:
bonds (distance) C4'-P energy: -51.004
bonds (distance) P-C4' energy: -56.585
flat angles C4'-P-C4' energy: -62.010
flat angles P-C4'-P energy: -39.269
tors. eta vs tors. theta energy: -82.043
Dist. restrs. and SS energy: 1.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -839.140931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.140931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.659810 (E_RNA)
where:
Base-Base interactions energy: -594.547
where: short stacking energy: -232.911
Base-Backbone interact. energy: 3.499
local terms energy: -259.612116
where:
bonds (distance) C4'-P energy: -47.724
bonds (distance) P-C4' energy: -64.309
flat angles C4'-P-C4' energy: -63.697
flat angles P-C4'-P energy: -24.862
tors. eta vs tors. theta energy: -59.020
Dist. restrs. and SS energy: 11.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -1309.181828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.181828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.869150 (E_RNA)
where:
Base-Base interactions energy: -931.706
where: short stacking energy: -379.280
Base-Backbone interact. energy: -0.244
local terms energy: -377.919456
where:
bonds (distance) C4'-P energy: -69.564
bonds (distance) P-C4' energy: -69.679
flat angles C4'-P-C4' energy: -73.326
flat angles P-C4'-P energy: -55.766
tors. eta vs tors. theta energy: -109.584
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: 2, replica: 1
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -1274.222922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.222922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.952829 (E_RNA)
where:
Base-Base interactions energy: -899.671
where: short stacking energy: -370.973
Base-Backbone interact. energy: -1.536
local terms energy: -373.745669
where:
bonds (distance) C4'-P energy: -62.289
bonds (distance) P-C4' energy: -63.902
flat angles C4'-P-C4' energy: -84.588
flat angles P-C4'-P energy: -51.998
tors. eta vs tors. theta energy: -110.969
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: 3, replica: 2
=====================================
Write number: 185
Temperature: 1.000000
Total energy: -1228.416507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.416507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.691099 (E_RNA)
where:
Base-Base interactions energy: -854.000
where: short stacking energy: -344.303
Base-Backbone interact. energy: -0.451
local terms energy: -378.240156
where:
bonds (distance) C4'-P energy: -68.981
bonds (distance) P-C4' energy: -68.490
flat angles C4'-P-C4' energy: -68.663
flat angles P-C4'-P energy: -53.611
tors. eta vs tors. theta energy: -118.495
Dist. restrs. and SS energy: 4.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -1230.020961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.020961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.792064 (E_RNA)
where:
Base-Base interactions energy: -874.899
where: short stacking energy: -367.651
Base-Backbone interact. energy: -0.975
local terms energy: -354.918622
where:
bonds (distance) C4'-P energy: -60.466
bonds (distance) P-C4' energy: -60.478
flat angles C4'-P-C4' energy: -72.818
flat angles P-C4'-P energy: -48.686
tors. eta vs tors. theta energy: -112.471
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: 7
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -1145.506735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.506735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.731407 (E_RNA)
where:
Base-Base interactions energy: -819.240
where: short stacking energy: -323.008
Base-Backbone interact. energy: -0.797
local terms energy: -327.694073
where:
bonds (distance) C4'-P energy: -57.427
bonds (distance) P-C4' energy: -64.237
flat angles C4'-P-C4' energy: -64.716
flat angles P-C4'-P energy: -46.698
tors. eta vs tors. theta energy: -94.616
Dist. restrs. and SS energy: 2.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -1122.442780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.442780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.070373 (E_RNA)
where:
Base-Base interactions energy: -804.580
where: short stacking energy: -304.089
Base-Backbone interact. energy: -0.782
local terms energy: -320.708985
where:
bonds (distance) C4'-P energy: -52.187
bonds (distance) P-C4' energy: -67.223
flat angles C4'-P-C4' energy: -70.257
flat angles P-C4'-P energy: -49.990
tors. eta vs tors. theta energy: -81.052
Dist. restrs. and SS energy: 3.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -1083.576062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.576062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.673462 (E_RNA)
where:
Base-Base interactions energy: -774.151
where: short stacking energy: -303.328
Base-Backbone interact. energy: -1.172
local terms energy: -309.350612
where:
bonds (distance) C4'-P energy: -46.817
bonds (distance) P-C4' energy: -61.650
flat angles C4'-P-C4' energy: -69.394
flat angles P-C4'-P energy: -46.493
tors. eta vs tors. theta energy: -84.998
Dist. restrs. and SS energy: 1.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -1034.876093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.876093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.671763 (E_RNA)
where:
Base-Base interactions energy: -762.255
where: short stacking energy: -288.515
Base-Backbone interact. energy: 0.286
local terms energy: -277.702241
where:
bonds (distance) C4'-P energy: -57.535
bonds (distance) P-C4' energy: -35.989
flat angles C4'-P-C4' energy: -65.714
flat angles P-C4'-P energy: -44.233
tors. eta vs tors. theta energy: -74.231
Dist. restrs. and SS energy: 4.796 (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: 4
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -975.460075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.460075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.263659 (E_RNA)
where:
Base-Base interactions energy: -709.661
where: short stacking energy: -248.642
Base-Backbone interact. energy: 2.703
local terms energy: -270.305206
where:
bonds (distance) C4'-P energy: -46.246
bonds (distance) P-C4' energy: -52.778
flat angles C4'-P-C4' energy: -60.254
flat angles P-C4'-P energy: -42.311
tors. eta vs tors. theta energy: -68.717
Dist. restrs. and SS energy: 1.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -877.469312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.469312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.673224 (E_RNA)
where:
Base-Base interactions energy: -647.759
where: short stacking energy: -255.736
Base-Backbone interact. energy: 3.210
local terms energy: -244.124208
where:
bonds (distance) C4'-P energy: -46.640
bonds (distance) P-C4' energy: -45.010
flat angles C4'-P-C4' energy: -57.998
flat angles P-C4'-P energy: -36.320
tors. eta vs tors. theta energy: -58.157
Dist. restrs. and SS energy: 11.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -1312.430752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.430752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.277644 (E_RNA)
where:
Base-Base interactions energy: -918.246
where: short stacking energy: -375.808
Base-Backbone interact. energy: -1.542
local terms energy: -393.489079
where:
bonds (distance) C4'-P energy: -66.070
bonds (distance) P-C4' energy: -74.175
flat angles C4'-P-C4' energy: -77.830
flat angles P-C4'-P energy: -55.275
tors. eta vs tors. theta energy: -120.140
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: 2, replica: 1
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -1257.493816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.493816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.934262 (E_RNA)
where:
Base-Base interactions energy: -877.614
where: short stacking energy: -358.747
Base-Backbone interact. energy: -0.025
local terms energy: -381.295202
where:
bonds (distance) C4'-P energy: -69.048
bonds (distance) P-C4' energy: -66.523
flat angles C4'-P-C4' energy: -79.890
flat angles P-C4'-P energy: -56.412
tors. eta vs tors. theta energy: -109.422
Dist. restrs. and SS energy: 1.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -1269.924407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.924407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.148232 (E_RNA)
where:
Base-Base interactions energy: -898.999
where: short stacking energy: -364.493
Base-Backbone interact. energy: -0.954
local terms energy: -370.194365
where:
bonds (distance) C4'-P energy: -60.516
bonds (distance) P-C4' energy: -64.754
flat angles C4'-P-C4' energy: -81.122
flat angles P-C4'-P energy: -61.047
tors. eta vs tors. theta energy: -102.755
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: 2
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -1222.717961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.717961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.275321 (E_RNA)
where:
Base-Base interactions energy: -862.511
where: short stacking energy: -356.793
Base-Backbone interact. energy: 0.957
local terms energy: -362.721530
where:
bonds (distance) C4'-P energy: -66.509
bonds (distance) P-C4' energy: -67.888
flat angles C4'-P-C4' energy: -68.880
flat angles P-C4'-P energy: -51.208
tors. eta vs tors. theta energy: -108.237
Dist. restrs. and SS energy: 1.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -1170.290589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.290589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.025495 (E_RNA)
where:
Base-Base interactions energy: -836.677
where: short stacking energy: -325.941
Base-Backbone interact. energy: -0.053
local terms energy: -334.295616
where:
bonds (distance) C4'-P energy: -60.006
bonds (distance) P-C4' energy: -61.092
flat angles C4'-P-C4' energy: -71.183
flat angles P-C4'-P energy: -49.041
tors. eta vs tors. theta energy: -92.975
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: 6, replica: 7
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -1127.476286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.476286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.333673 (E_RNA)
where:
Base-Base interactions energy: -827.221
where: short stacking energy: -327.881
Base-Backbone interact. energy: 2.237
local terms energy: -305.349645
where:
bonds (distance) C4'-P energy: -48.489
bonds (distance) P-C4' energy: -51.469
flat angles C4'-P-C4' energy: -66.469
flat angles P-C4'-P energy: -42.755
tors. eta vs tors. theta energy: -96.168
Dist. restrs. and SS energy: 2.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -1050.240404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.240404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.663604 (E_RNA)
where:
Base-Base interactions energy: -762.944
where: short stacking energy: -290.566
Base-Backbone interact. energy: 0.457
local terms energy: -292.176316
where:
bonds (distance) C4'-P energy: -52.515
bonds (distance) P-C4' energy: -66.871
flat angles C4'-P-C4' energy: -65.395
flat angles P-C4'-P energy: -35.430
tors. eta vs tors. theta energy: -71.965
Dist. restrs. and SS energy: 4.423 (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: 9
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -1001.542691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.542691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.702914 (E_RNA)
where:
Base-Base interactions energy: -704.789
where: short stacking energy: -282.472
Base-Backbone interact. energy: -0.736
local terms energy: -299.177612
where:
bonds (distance) C4'-P energy: -53.075
bonds (distance) P-C4' energy: -33.757
flat angles C4'-P-C4' energy: -79.824
flat angles P-C4'-P energy: -50.076
tors. eta vs tors. theta energy: -82.445
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: 9, replica: 4
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -1006.336762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.336762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.855605 (E_RNA)
where:
Base-Base interactions energy: -737.322
where: short stacking energy: -287.765
Base-Backbone interact. energy: 3.304
local terms energy: -275.838296
where:
bonds (distance) C4'-P energy: -52.672
bonds (distance) P-C4' energy: -46.311
flat angles C4'-P-C4' energy: -58.937
flat angles P-C4'-P energy: -49.699
tors. eta vs tors. theta energy: -68.219
Dist. restrs. and SS energy: 3.519 (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: 3
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -877.327219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.327219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.913970 (E_RNA)
where:
Base-Base interactions energy: -652.600
where: short stacking energy: -252.168
Base-Backbone interact. energy: -1.193
local terms energy: -235.121736
where:
bonds (distance) C4'-P energy: -55.516
bonds (distance) P-C4' energy: -35.468
flat angles C4'-P-C4' energy: -58.068
flat angles P-C4'-P energy: -27.586
tors. eta vs tors. theta energy: -58.483
Dist. restrs. and SS energy: 11.587 (S_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: 187
Temperature: 0.900000
Total energy: -1303.894682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.894682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.510488 (E_RNA)
where:
Base-Base interactions energy: -915.664
where: short stacking energy: -374.061
Base-Backbone interact. energy: -1.713
local terms energy: -387.611461
where:
bonds (distance) C4'-P energy: -74.394
bonds (distance) P-C4' energy: -62.254
flat angles C4'-P-C4' energy: -83.342
flat angles P-C4'-P energy: -47.871
tors. eta vs tors. theta energy: -119.751
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -1274.631868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.631868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.001384 (E_RNA)
where:
Base-Base interactions energy: -896.305
where: short stacking energy: -368.940
Base-Backbone interact. energy: -0.867
local terms energy: -377.829187
where:
bonds (distance) C4'-P energy: -54.632
bonds (distance) P-C4' energy: -72.952
flat angles C4'-P-C4' energy: -76.500
flat angles P-C4'-P energy: -59.469
tors. eta vs tors. theta energy: -114.277
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: 3, replica: 1
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -1240.745772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.745772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.380501 (E_RNA)
where:
Base-Base interactions energy: -887.924
where: short stacking energy: -366.510
Base-Backbone interact. energy: -0.606
local terms energy: -352.850395
where:
bonds (distance) C4'-P energy: -58.554
bonds (distance) P-C4' energy: -59.616
flat angles C4'-P-C4' energy: -76.878
flat angles P-C4'-P energy: -49.191
tors. eta vs tors. theta energy: -108.611
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -1210.559646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.559646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.639164 (E_RNA)
where:
Base-Base interactions energy: -867.673
where: short stacking energy: -345.743
Base-Backbone interact. energy: 1.730
local terms energy: -346.093526
where:
bonds (distance) C4'-P energy: -57.264
bonds (distance) P-C4' energy: -56.689
flat angles C4'-P-C4' energy: -80.095
flat angles P-C4'-P energy: -47.321
tors. eta vs tors. theta energy: -104.725
Dist. restrs. and SS energy: 1.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -1159.619610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.619610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.421316 (E_RNA)
where:
Base-Base interactions energy: -825.031
where: short stacking energy: -328.547
Base-Backbone interact. energy: -1.545
local terms energy: -335.844759
where:
bonds (distance) C4'-P energy: -52.594
bonds (distance) P-C4' energy: -63.126
flat angles C4'-P-C4' energy: -73.998
flat angles P-C4'-P energy: -50.702
tors. eta vs tors. theta energy: -95.425
Dist. restrs. and SS energy: 2.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -1115.863370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.863370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.901036 (E_RNA)
where:
Base-Base interactions energy: -790.895
where: short stacking energy: -307.886
Base-Backbone interact. energy: -1.066
local terms energy: -327.939784
where:
bonds (distance) C4'-P energy: -54.764
bonds (distance) P-C4' energy: -55.490
flat angles C4'-P-C4' energy: -69.626
flat angles P-C4'-P energy: -58.248
tors. eta vs tors. theta energy: -89.811
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: 7, replica: 7
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -1114.573597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.573597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.540678 (E_RNA)
where:
Base-Base interactions energy: -792.483
where: short stacking energy: -322.060
Base-Backbone interact. energy: -0.077
local terms energy: -323.981181
where:
bonds (distance) C4'-P energy: -46.385
bonds (distance) P-C4' energy: -54.673
flat angles C4'-P-C4' energy: -70.512
flat angles P-C4'-P energy: -54.166
tors. eta vs tors. theta energy: -98.247
Dist. restrs. and SS energy: 1.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -972.510607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.510607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.162295 (E_RNA)
where:
Base-Base interactions energy: -709.849
where: short stacking energy: -290.616
Base-Backbone interact. energy: -1.537
local terms energy: -271.775976
where:
bonds (distance) C4'-P energy: -53.787
bonds (distance) P-C4' energy: -45.489
flat angles C4'-P-C4' energy: -59.093
flat angles P-C4'-P energy: -40.233
tors. eta vs tors. theta energy: -73.174
Dist. restrs. and SS energy: 10.652 (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: 4
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -966.799766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.799766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.430822 (E_RNA)
where:
Base-Base interactions energy: -698.995
where: short stacking energy: -265.505
Base-Backbone interact. energy: -1.096
local terms energy: -275.340678
where:
bonds (distance) C4'-P energy: -49.594
bonds (distance) P-C4' energy: -54.051
flat angles C4'-P-C4' energy: -55.481
flat angles P-C4'-P energy: -39.786
tors. eta vs tors. theta energy: -76.428
Dist. restrs. and SS energy: 8.631 (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: 187
Temperature: 1.350000
Total energy: -885.047641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.047641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.127267 (E_RNA)
where:
Base-Base interactions energy: -615.934
where: short stacking energy: -243.593
Base-Backbone interact. energy: -0.486
local terms energy: -279.706823
where:
bonds (distance) C4'-P energy: -62.231
bonds (distance) P-C4' energy: -58.383
flat angles C4'-P-C4' energy: -55.530
flat angles P-C4'-P energy: -40.725
tors. eta vs tors. theta energy: -62.838
Dist. restrs. and SS energy: 11.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -1311.091378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.091378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.872370 (E_RNA)
where:
Base-Base interactions energy: -927.417
where: short stacking energy: -389.618
Base-Backbone interact. energy: 0.864
local terms energy: -385.319281
where:
bonds (distance) C4'-P energy: -62.283
bonds (distance) P-C4' energy: -66.992
flat angles C4'-P-C4' energy: -77.624
flat angles P-C4'-P energy: -57.865
tors. eta vs tors. theta energy: -120.555
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: 2, replica: 8
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -1274.001535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.001535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.432937 (E_RNA)
where:
Base-Base interactions energy: -890.146
where: short stacking energy: -353.776
Base-Backbone interact. energy: -0.898
local terms energy: -383.388307
where:
bonds (distance) C4'-P energy: -70.872
bonds (distance) P-C4' energy: -72.013
flat angles C4'-P-C4' energy: -73.809
flat angles P-C4'-P energy: -56.735
tors. eta vs tors. theta energy: -109.958
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: 3, replica: 2
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -1238.819917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.819917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.624381 (E_RNA)
where:
Base-Base interactions energy: -878.639
where: short stacking energy: -353.853
Base-Backbone interact. energy: -0.472
local terms energy: -360.514081
where:
bonds (distance) C4'-P energy: -52.458
bonds (distance) P-C4' energy: -70.949
flat angles C4'-P-C4' energy: -79.094
flat angles P-C4'-P energy: -54.676
tors. eta vs tors. theta energy: -103.337
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: 4, replica: 1
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -1216.876641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.876641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.488279 (E_RNA)
where:
Base-Base interactions energy: -869.183
where: short stacking energy: -358.764
Base-Backbone interact. energy: -0.674
local terms energy: -347.631646
where:
bonds (distance) C4'-P energy: -55.984
bonds (distance) P-C4' energy: -60.791
flat angles C4'-P-C4' energy: -67.802
flat angles P-C4'-P energy: -50.325
tors. eta vs tors. theta energy: -112.730
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: 5, replica: 6
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -1151.175183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.175183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.546007 (E_RNA)
where:
Base-Base interactions energy: -834.517
where: short stacking energy: -335.228
Base-Backbone interact. energy: 0.217
local terms energy: -320.246254
where:
bonds (distance) C4'-P energy: -64.155
bonds (distance) P-C4' energy: -52.690
flat angles C4'-P-C4' energy: -70.255
flat angles P-C4'-P energy: -44.046
tors. eta vs tors. theta energy: -89.100
Dist. restrs. and SS energy: 3.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -1143.365352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.365352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.884752 (E_RNA)
where:
Base-Base interactions energy: -819.365
where: short stacking energy: -320.870
Base-Backbone interact. energy: -0.537
local terms energy: -325.982424
where:
bonds (distance) C4'-P energy: -64.703
bonds (distance) P-C4' energy: -57.139
flat angles C4'-P-C4' energy: -72.278
flat angles P-C4'-P energy: -38.777
tors. eta vs tors. theta energy: -93.086
Dist. restrs. and SS energy: 2.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -1100.390683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.390683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.814302 (E_RNA)
where:
Base-Base interactions energy: -778.204
where: short stacking energy: -309.677
Base-Backbone interact. energy: -0.884
local terms energy: -324.727161
where:
bonds (distance) C4'-P energy: -60.063
bonds (distance) P-C4' energy: -63.408
flat angles C4'-P-C4' energy: -68.312
flat angles P-C4'-P energy: -37.404
tors. eta vs tors. theta energy: -95.540
Dist. restrs. and SS energy: 3.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -995.129697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.129697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.512061 (E_RNA)
where:
Base-Base interactions energy: -728.232
where: short stacking energy: -279.378
Base-Backbone interact. energy: -2.359
local terms energy: -267.921481
where:
bonds (distance) C4'-P energy: -46.706
bonds (distance) P-C4' energy: -47.389
flat angles C4'-P-C4' energy: -62.862
flat angles P-C4'-P energy: -32.324
tors. eta vs tors. theta energy: -78.641
Dist. restrs. and SS energy: 3.382 (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: 4
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -946.024006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.024006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.798817 (E_RNA)
where:
Base-Base interactions energy: -674.524
where: short stacking energy: -263.366
Base-Backbone interact. energy: -1.399
local terms energy: -277.876440
where:
bonds (distance) C4'-P energy: -37.720
bonds (distance) P-C4' energy: -61.990
flat angles C4'-P-C4' energy: -53.661
flat angles P-C4'-P energy: -41.621
tors. eta vs tors. theta energy: -82.884
Dist. restrs. and SS energy: 7.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -883.539488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.539488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.476227 (E_RNA)
where:
Base-Base interactions energy: -633.657
where: short stacking energy: -238.747
Base-Backbone interact. energy: 3.348
local terms energy: -264.168193
where:
bonds (distance) C4'-P energy: -59.105
bonds (distance) P-C4' energy: -46.010
flat angles C4'-P-C4' energy: -57.093
flat angles P-C4'-P energy: -42.880
tors. eta vs tors. theta energy: -59.080
Dist. restrs. and SS energy: 10.937 (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: 5
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -1318.889719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.889719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.814281 (E_RNA)
where:
Base-Base interactions energy: -916.193
where: short stacking energy: -377.508
Base-Backbone interact. energy: -1.374
local terms energy: -402.247234
where:
bonds (distance) C4'-P energy: -69.769
bonds (distance) P-C4' energy: -73.410
flat angles C4'-P-C4' energy: -77.480
flat angles P-C4'-P energy: -61.075
tors. eta vs tors. theta energy: -120.514
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -1267.279556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.279556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.812702 (E_RNA)
where:
Base-Base interactions energy: -893.844
where: short stacking energy: -358.872
Base-Backbone interact. energy: -1.246
local terms energy: -376.180174
where:
bonds (distance) C4'-P energy: -64.625
bonds (distance) P-C4' energy: -68.354
flat angles C4'-P-C4' energy: -82.813
flat angles P-C4'-P energy: -52.615
tors. eta vs tors. theta energy: -107.774
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.457 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -1232.203039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.203039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.118553 (E_RNA)
where:
Base-Base interactions energy: -864.559
where: short stacking energy: -357.393
Base-Backbone interact. energy: -0.811
local terms energy: -367.748660
where:
bonds (distance) C4'-P energy: -68.625
bonds (distance) P-C4' energy: -57.245
flat angles C4'-P-C4' energy: -81.188
flat angles P-C4'-P energy: -53.267
tors. eta vs tors. theta energy: -107.424
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: 4, replica: 1
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -1251.578142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.578142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.331993 (E_RNA)
where:
Base-Base interactions energy: -896.059
where: short stacking energy: -375.426
Base-Backbone interact. energy: -3.142
local terms energy: -353.130901
where:
bonds (distance) C4'-P energy: -61.019
bonds (distance) P-C4' energy: -51.495
flat angles C4'-P-C4' energy: -73.523
flat angles P-C4'-P energy: -52.631
tors. eta vs tors. theta energy: -114.463
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: 5, replica: 6
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -1145.845690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.845690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.413503 (E_RNA)
where:
Base-Base interactions energy: -806.458
where: short stacking energy: -318.234
Base-Backbone interact. energy: -0.086
local terms energy: -340.870223
where:
bonds (distance) C4'-P energy: -60.288
bonds (distance) P-C4' energy: -70.994
flat angles C4'-P-C4' energy: -74.695
flat angles P-C4'-P energy: -46.932
tors. eta vs tors. theta energy: -87.961
Dist. restrs. and SS energy: 1.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -1138.935783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.935783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.182774 (E_RNA)
where:
Base-Base interactions energy: -813.545
where: short stacking energy: -336.977
Base-Backbone interact. energy: -1.401
local terms energy: -326.237298
where:
bonds (distance) C4'-P energy: -49.726
bonds (distance) P-C4' energy: -62.833
flat angles C4'-P-C4' energy: -75.060
flat angles P-C4'-P energy: -47.024
tors. eta vs tors. theta energy: -91.595
Dist. restrs. and SS energy: 2.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -1100.541787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.541787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.900931 (E_RNA)
where:
Base-Base interactions energy: -788.072
where: short stacking energy: -310.913
Base-Backbone interact. energy: 0.999
local terms energy: -314.827634
where:
bonds (distance) C4'-P energy: -58.631
bonds (distance) P-C4' energy: -59.492
flat angles C4'-P-C4' energy: -67.353
flat angles P-C4'-P energy: -40.978
tors. eta vs tors. theta energy: -88.375
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: 8, replica: 9
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -1014.534091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.534091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.562460 (E_RNA)
where:
Base-Base interactions energy: -720.353
where: short stacking energy: -285.926
Base-Backbone interact. energy: 0.212
local terms energy: -299.421641
where:
bonds (distance) C4'-P energy: -53.568
bonds (distance) P-C4' energy: -53.705
flat angles C4'-P-C4' energy: -70.539
flat angles P-C4'-P energy: -42.587
tors. eta vs tors. theta energy: -79.023
Dist. restrs. and SS energy: 5.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -976.535093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.535093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.732560 (E_RNA)
where:
Base-Base interactions energy: -701.647
where: short stacking energy: -262.285
Base-Backbone interact. energy: -0.658
local terms energy: -278.428106
where:
bonds (distance) C4'-P energy: -48.455
bonds (distance) P-C4' energy: -65.477
flat angles C4'-P-C4' energy: -59.713
flat angles P-C4'-P energy: -34.712
tors. eta vs tors. theta energy: -70.072
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: 3
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -852.197384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.197384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.789650 (E_RNA)
where:
Base-Base interactions energy: -619.400
where: short stacking energy: -236.379
Base-Backbone interact. energy: 2.518
local terms energy: -251.906953
where:
bonds (distance) C4'-P energy: -60.413
bonds (distance) P-C4' energy: -50.379
flat angles C4'-P-C4' energy: -59.015
flat angles P-C4'-P energy: -30.444
tors. eta vs tors. theta energy: -51.656
Dist. restrs. and SS energy: 16.592 (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: 5
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -1313.522265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.522265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.299997 (E_RNA)
where:
Base-Base interactions energy: -913.332
where: short stacking energy: -389.285
Base-Backbone interact. energy: -0.857
local terms energy: -400.111470
where:
bonds (distance) C4'-P energy: -68.315
bonds (distance) P-C4' energy: -67.220
flat angles C4'-P-C4' energy: -81.770
flat angles P-C4'-P energy: -59.040
tors. eta vs tors. theta energy: -123.766
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -1301.385973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.385973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.587172 (E_RNA)
where:
Base-Base interactions energy: -903.269
where: short stacking energy: -368.717
Base-Backbone interact. energy: 1.101
local terms energy: -400.418567
where:
bonds (distance) C4'-P energy: -78.870
bonds (distance) P-C4' energy: -71.315
flat angles C4'-P-C4' energy: -76.824
flat angles P-C4'-P energy: -61.063
tors. eta vs tors. theta energy: -112.347
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: 3, replica: 1
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -1235.560529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.560529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.175206 (E_RNA)
where:
Base-Base interactions energy: -878.131
where: short stacking energy: -361.294
Base-Backbone interact. energy: 2.713
local terms energy: -360.756583
where:
bonds (distance) C4'-P energy: -62.954
bonds (distance) P-C4' energy: -60.395
flat angles C4'-P-C4' energy: -69.575
flat angles P-C4'-P energy: -54.888
tors. eta vs tors. theta energy: -112.944
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: 4, replica: 2
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -1203.984601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.984601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.944282 (E_RNA)
where:
Base-Base interactions energy: -848.777
where: short stacking energy: -335.540
Base-Backbone interact. energy: -1.223
local terms energy: -354.944107
where:
bonds (distance) C4'-P energy: -58.028
bonds (distance) P-C4' energy: -63.320
flat angles C4'-P-C4' energy: -72.695
flat angles P-C4'-P energy: -55.929
tors. eta vs tors. theta energy: -104.973
Dist. restrs. and SS energy: 0.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -1153.486781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.486781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.414704 (E_RNA)
where:
Base-Base interactions energy: -829.225
where: short stacking energy: -334.514
Base-Backbone interact. energy: -2.573
local terms energy: -322.616152
where:
bonds (distance) C4'-P energy: -51.249
bonds (distance) P-C4' energy: -58.651
flat angles C4'-P-C4' energy: -73.718
flat angles P-C4'-P energy: -46.993
tors. eta vs tors. theta energy: -92.006
Dist. restrs. and SS energy: 0.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -1124.477921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.477921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.795436 (E_RNA)
where:
Base-Base interactions energy: -805.891
where: short stacking energy: -297.882
Base-Backbone interact. energy: 1.270
local terms energy: -327.174453
where:
bonds (distance) C4'-P energy: -54.556
bonds (distance) P-C4' energy: -66.610
flat angles C4'-P-C4' energy: -70.336
flat angles P-C4'-P energy: -42.674
tors. eta vs tors. theta energy: -92.998
Dist. restrs. and SS energy: 7.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -1095.539373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.539373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.259505 (E_RNA)
where:
Base-Base interactions energy: -782.548
where: short stacking energy: -319.099
Base-Backbone interact. energy: 2.085
local terms energy: -316.797228
where:
bonds (distance) C4'-P energy: -61.981
bonds (distance) P-C4' energy: -65.891
flat angles C4'-P-C4' energy: -50.979
flat angles P-C4'-P energy: -47.351
tors. eta vs tors. theta energy: -90.596
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: 8, replica: 9
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -987.939676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.939676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.679973 (E_RNA)
where:
Base-Base interactions energy: -702.697
where: short stacking energy: -273.089
Base-Backbone interact. energy: -1.644
local terms energy: -289.339070
where:
bonds (distance) C4'-P energy: -53.721
bonds (distance) P-C4' energy: -52.711
flat angles C4'-P-C4' energy: -60.123
flat angles P-C4'-P energy: -41.160
tors. eta vs tors. theta energy: -81.624
Dist. restrs. and SS energy: 5.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -977.973963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.973963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.548158 (E_RNA)
where:
Base-Base interactions energy: -703.894
where: short stacking energy: -282.295
Base-Backbone interact. energy: -0.402
local terms energy: -276.251983
where:
bonds (distance) C4'-P energy: -38.145
bonds (distance) P-C4' energy: -57.575
flat angles C4'-P-C4' energy: -63.459
flat angles P-C4'-P energy: -37.921
tors. eta vs tors. theta energy: -79.152
Dist. restrs. and SS energy: 2.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -826.554974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.554974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.596499 (E_RNA)
where:
Base-Base interactions energy: -600.433
where: short stacking energy: -222.974
Base-Backbone interact. energy: 0.039
local terms energy: -244.202874
where:
bonds (distance) C4'-P energy: -43.177
bonds (distance) P-C4' energy: -42.662
flat angles C4'-P-C4' energy: -59.786
flat angles P-C4'-P energy: -38.923
tors. eta vs tors. theta energy: -59.654
Dist. restrs. and SS energy: 18.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -1310.039413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.039413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.269242 (E_RNA)
where:
Base-Base interactions energy: -918.312
where: short stacking energy: -371.994
Base-Backbone interact. energy: -0.399
local terms energy: -392.558546
where:
bonds (distance) C4'-P energy: -66.325
bonds (distance) P-C4' energy: -69.952
flat angles C4'-P-C4' energy: -83.004
flat angles P-C4'-P energy: -56.499
tors. eta vs tors. theta energy: -116.778
Dist. restrs. and SS energy: 1.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -1283.271663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.271663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.076411 (E_RNA)
where:
Base-Base interactions energy: -906.871
where: short stacking energy: -383.536
Base-Backbone interact. energy: -0.602
local terms energy: -377.604123
where:
bonds (distance) C4'-P energy: -55.737
bonds (distance) P-C4' energy: -67.963
flat angles C4'-P-C4' energy: -78.290
flat angles P-C4'-P energy: -55.507
tors. eta vs tors. theta energy: -120.107
Dist. restrs. and SS energy: 1.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -1250.549809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.549809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.375211 (E_RNA)
where:
Base-Base interactions energy: -884.710
where: short stacking energy: -361.262
Base-Backbone interact. energy: -0.719
local terms energy: -365.946297
where:
bonds (distance) C4'-P energy: -64.573
bonds (distance) P-C4' energy: -63.495
flat angles C4'-P-C4' energy: -71.604
flat angles P-C4'-P energy: -51.448
tors. eta vs tors. theta energy: -114.827
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: 4, replica: 10
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -1214.861545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.861545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.957312 (E_RNA)
where:
Base-Base interactions energy: -865.747
where: short stacking energy: -349.979
Base-Backbone interact. energy: 1.968
local terms energy: -352.177947
where:
bonds (distance) C4'-P energy: -62.404
bonds (distance) P-C4' energy: -60.213
flat angles C4'-P-C4' energy: -72.457
flat angles P-C4'-P energy: -55.075
tors. eta vs tors. theta energy: -102.029
Dist. restrs. and SS energy: 1.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -1197.608921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.608921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.240410 (E_RNA)
where:
Base-Base interactions energy: -853.361
where: short stacking energy: -346.574
Base-Backbone interact. energy: -0.630
local terms energy: -345.779051
where:
bonds (distance) C4'-P energy: -66.178
bonds (distance) P-C4' energy: -64.922
flat angles C4'-P-C4' energy: -61.118
flat angles P-C4'-P energy: -47.969
tors. eta vs tors. theta energy: -105.592
Dist. restrs. and SS energy: 1.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -1137.809644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.809644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.736161 (E_RNA)
where:
Base-Base interactions energy: -812.312
where: short stacking energy: -332.666
Base-Backbone interact. energy: -0.061
local terms energy: -326.362969
where:
bonds (distance) C4'-P energy: -51.979
bonds (distance) P-C4' energy: -56.285
flat angles C4'-P-C4' energy: -69.787
flat angles P-C4'-P energy: -53.843
tors. eta vs tors. theta energy: -94.468
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: 7, replica: 6
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -1096.486040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.486040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.246763 (E_RNA)
where:
Base-Base interactions energy: -787.775
where: short stacking energy: -312.503
Base-Backbone interact. energy: -1.586
local terms energy: -312.886177
where:
bonds (distance) C4'-P energy: -50.769
bonds (distance) P-C4' energy: -61.245
flat angles C4'-P-C4' energy: -64.436
flat angles P-C4'-P energy: -45.005
tors. eta vs tors. theta energy: -91.432
Dist. restrs. and SS energy: 5.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -1031.415440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.415440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.099858 (E_RNA)
where:
Base-Base interactions energy: -732.625
where: short stacking energy: -296.344
Base-Backbone interact. energy: -0.550
local terms energy: -306.924556
where:
bonds (distance) C4'-P energy: -50.492
bonds (distance) P-C4' energy: -63.670
flat angles C4'-P-C4' energy: -64.555
flat angles P-C4'-P energy: -50.333
tors. eta vs tors. theta energy: -77.874
Dist. restrs. and SS energy: 8.684 (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: 4
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -965.263342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.263342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.617404 (E_RNA)
where:
Base-Base interactions energy: -678.505
where: short stacking energy: -265.227
Base-Backbone interact. energy: -0.889
local terms energy: -292.223661
where:
bonds (distance) C4'-P energy: -46.799
bonds (distance) P-C4' energy: -53.755
flat angles C4'-P-C4' energy: -68.844
flat angles P-C4'-P energy: -49.107
tors. eta vs tors. theta energy: -73.718
Dist. restrs. and SS energy: 6.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -823.428809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.428809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.350168 (E_RNA)
where:
Base-Base interactions energy: -563.404
where: short stacking energy: -215.916
Base-Backbone interact. energy: -1.657
local terms energy: -274.289845
where:
bonds (distance) C4'-P energy: -55.572
bonds (distance) P-C4' energy: -66.292
flat angles C4'-P-C4' energy: -62.563
flat angles P-C4'-P energy: -32.315
tors. eta vs tors. theta energy: -57.548
Dist. restrs. and SS energy: 15.921 (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: 5
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -1293.544375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.544375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.407947 (E_RNA)
where:
Base-Base interactions energy: -913.282
where: short stacking energy: -376.638
Base-Backbone interact. energy: -0.822
local terms energy: -380.304817
where:
bonds (distance) C4'-P energy: -55.127
bonds (distance) P-C4' energy: -69.236
flat angles C4'-P-C4' energy: -82.540
flat angles P-C4'-P energy: -58.187
tors. eta vs tors. theta energy: -115.215
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: 2, replica: 8
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -1291.166098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.166098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.167933 (E_RNA)
where:
Base-Base interactions energy: -903.425
where: short stacking energy: -367.345
Base-Backbone interact. energy: -0.904
local terms energy: -387.839527
where:
bonds (distance) C4'-P energy: -68.612
bonds (distance) P-C4' energy: -69.160
flat angles C4'-P-C4' energy: -71.981
flat angles P-C4'-P energy: -61.376
tors. eta vs tors. theta energy: -116.710
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: 3, replica: 1
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -1239.959354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.959354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.147332 (E_RNA)
where:
Base-Base interactions energy: -885.864
where: short stacking energy: -356.384
Base-Backbone interact. energy: -0.858
local terms energy: -354.425216
where:
bonds (distance) C4'-P energy: -63.286
bonds (distance) P-C4' energy: -57.555
flat angles C4'-P-C4' energy: -76.679
flat angles P-C4'-P energy: -54.914
tors. eta vs tors. theta energy: -101.991
Dist. restrs. and SS energy: 1.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -1207.399927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.399927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.166287 (E_RNA)
where:
Base-Base interactions energy: -858.452
where: short stacking energy: -349.745
Base-Backbone interact. energy: -0.783
local terms energy: -349.930688
where:
bonds (distance) C4'-P energy: -58.235
bonds (distance) P-C4' energy: -63.397
flat angles C4'-P-C4' energy: -77.406
flat angles P-C4'-P energy: -45.101
tors. eta vs tors. theta energy: -105.791
Dist. restrs. and SS energy: 1.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -1156.972198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.972198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.887028 (E_RNA)
where:
Base-Base interactions energy: -815.399
where: short stacking energy: -343.727
Base-Backbone interact. energy: 1.940
local terms energy: -344.427838
where:
bonds (distance) C4'-P energy: -59.900
bonds (distance) P-C4' energy: -57.646
flat angles C4'-P-C4' energy: -79.996
flat angles P-C4'-P energy: -50.336
tors. eta vs tors. theta energy: -96.551
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: 6, replica: 2
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -1160.083927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.083927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.300731 (E_RNA)
where:
Base-Base interactions energy: -826.313
where: short stacking energy: -321.535
Base-Backbone interact. energy: -0.625
local terms energy: -334.362361
where:
bonds (distance) C4'-P energy: -61.629
bonds (distance) P-C4' energy: -55.948
flat angles C4'-P-C4' energy: -66.757
flat angles P-C4'-P energy: -49.643
tors. eta vs tors. theta energy: -100.385
Dist. restrs. and SS energy: 1.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -1078.482239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.482239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.251029 (E_RNA)
where:
Base-Base interactions energy: -773.230
where: short stacking energy: -308.363
Base-Backbone interact. energy: 0.534
local terms energy: -311.554998
where:
bonds (distance) C4'-P energy: -60.716
bonds (distance) P-C4' energy: -56.207
flat angles C4'-P-C4' energy: -66.115
flat angles P-C4'-P energy: -40.378
tors. eta vs tors. theta energy: -88.140
Dist. restrs. and SS energy: 5.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -1066.671513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.671513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.470265 (E_RNA)
where:
Base-Base interactions energy: -763.258
where: short stacking energy: -303.858
Base-Backbone interact. energy: 0.613
local terms energy: -310.825392
where:
bonds (distance) C4'-P energy: -63.386
bonds (distance) P-C4' energy: -50.736
flat angles C4'-P-C4' energy: -67.538
flat angles P-C4'-P energy: -38.180
tors. eta vs tors. theta energy: -90.985
Dist. restrs. and SS energy: 6.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -977.641284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.641284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.611802 (E_RNA)
where:
Base-Base interactions energy: -699.408
where: short stacking energy: -278.153
Base-Backbone interact. energy: -1.275
local terms energy: -280.929557
where:
bonds (distance) C4'-P energy: -48.644
bonds (distance) P-C4' energy: -56.148
flat angles C4'-P-C4' energy: -54.841
flat angles P-C4'-P energy: -47.175
tors. eta vs tors. theta energy: -74.121
Dist. restrs. and SS energy: 3.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -868.219598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.219598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.238491 (E_RNA)
where:
Base-Base interactions energy: -626.789
where: short stacking energy: -238.456
Base-Backbone interact. energy: -1.215
local terms energy: -257.234542
where:
bonds (distance) C4'-P energy: -44.723
bonds (distance) P-C4' energy: -61.933
flat angles C4'-P-C4' energy: -51.201
flat angles P-C4'-P energy: -34.568
tors. eta vs tors. theta energy: -64.810
Dist. restrs. and SS energy: 17.019 (S_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: 193
Temperature: 0.900000
Total energy: -1309.339136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.339136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.681306 (E_RNA)
where:
Base-Base interactions energy: -920.569
where: short stacking energy: -374.768
Base-Backbone interact. energy: -0.074
local terms energy: -389.037977
where:
bonds (distance) C4'-P energy: -70.023
bonds (distance) P-C4' energy: -67.703
flat angles C4'-P-C4' energy: -80.384
flat angles P-C4'-P energy: -54.998
tors. eta vs tors. theta energy: -115.931
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: 193
Temperature: 0.950000
Total energy: -1282.948217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.948217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.979304 (E_RNA)
where:
Base-Base interactions energy: -914.195
where: short stacking energy: -379.123
Base-Backbone interact. energy: -0.689
local terms energy: -370.095385
where:
bonds (distance) C4'-P energy: -66.631
bonds (distance) P-C4' energy: -67.485
flat angles C4'-P-C4' energy: -80.860
flat angles P-C4'-P energy: -48.913
tors. eta vs tors. theta energy: -106.207
Dist. restrs. and SS energy: 2.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -1260.387440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.387440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.197919 (E_RNA)
where:
Base-Base interactions energy: -909.718
where: short stacking energy: -353.990
Base-Backbone interact. energy: 0.837
local terms energy: -352.317429
where:
bonds (distance) C4'-P energy: -61.330
bonds (distance) P-C4' energy: -53.316
flat angles C4'-P-C4' energy: -72.317
flat angles P-C4'-P energy: -53.337
tors. eta vs tors. theta energy: -112.017
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -1210.821706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.821706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.715642 (E_RNA)
where:
Base-Base interactions energy: -848.107
where: short stacking energy: -343.264
Base-Backbone interact. energy: -2.002
local terms energy: -364.605937
where:
bonds (distance) C4'-P energy: -64.351
bonds (distance) P-C4' energy: -66.326
flat angles C4'-P-C4' energy: -80.379
flat angles P-C4'-P energy: -52.213
tors. eta vs tors. theta energy: -101.336
Dist. restrs. and SS energy: 3.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -1154.985512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.985512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.057350 (E_RNA)
where:
Base-Base interactions energy: -815.465
where: short stacking energy: -340.857
Base-Backbone interact. energy: 0.878
local terms energy: -341.470507
where:
bonds (distance) C4'-P energy: -54.134
bonds (distance) P-C4' energy: -61.170
flat angles C4'-P-C4' energy: -73.769
flat angles P-C4'-P energy: -45.370
tors. eta vs tors. theta energy: -107.027
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: 6, replica: 2
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -1147.691059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.691059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.297464 (E_RNA)
where:
Base-Base interactions energy: -804.993
where: short stacking energy: -316.594
Base-Backbone interact. energy: -0.291
local terms energy: -344.012706
where:
bonds (distance) C4'-P energy: -58.097
bonds (distance) P-C4' energy: -65.184
flat angles C4'-P-C4' energy: -71.621
flat angles P-C4'-P energy: -57.146
tors. eta vs tors. theta energy: -91.965
Dist. restrs. and SS energy: 1.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -1063.197145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.197145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.190508 (E_RNA)
where:
Base-Base interactions energy: -771.591
where: short stacking energy: -290.548
Base-Backbone interact. energy: -1.281
local terms energy: -293.318852
where:
bonds (distance) C4'-P energy: -60.321
bonds (distance) P-C4' energy: -55.443
flat angles C4'-P-C4' energy: -54.869
flat angles P-C4'-P energy: -46.651
tors. eta vs tors. theta energy: -76.035
Dist. restrs. and SS energy: 2.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -1075.255228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.255228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.113918 (E_RNA)
where:
Base-Base interactions energy: -773.573
where: short stacking energy: -308.350
Base-Backbone interact. energy: -0.405
local terms energy: -304.136619
where:
bonds (distance) C4'-P energy: -50.257
bonds (distance) P-C4' energy: -56.187
flat angles C4'-P-C4' energy: -60.734
flat angles P-C4'-P energy: -45.566
tors. eta vs tors. theta energy: -91.392
Dist. restrs. and SS energy: 2.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -971.364836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.364836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.714783 (E_RNA)
where:
Base-Base interactions energy: -697.357
where: short stacking energy: -271.728
Base-Backbone interact. energy: -1.106
local terms energy: -278.251508
where:
bonds (distance) C4'-P energy: -60.897
bonds (distance) P-C4' energy: -56.451
flat angles C4'-P-C4' energy: -54.342
flat angles P-C4'-P energy: -41.027
tors. eta vs tors. theta energy: -65.534
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: 10, replica: 3
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -817.572152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.572152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.232448 (E_RNA)
where:
Base-Base interactions energy: -569.318
where: short stacking energy: -208.758
Base-Backbone interact. energy: -1.767
local terms energy: -260.146817
where:
bonds (distance) C4'-P energy: -50.914
bonds (distance) P-C4' energy: -53.348
flat angles C4'-P-C4' energy: -67.369
flat angles P-C4'-P energy: -31.671
tors. eta vs tors. theta energy: -56.845
Dist. restrs. and SS energy: 13.660 (S_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: -1309.449429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.449429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.812116 (E_RNA)
where:
Base-Base interactions energy: -920.462
where: short stacking energy: -377.959
Base-Backbone interact. energy: -0.533
local terms energy: -389.817406
where:
bonds (distance) C4'-P energy: -68.786
bonds (distance) P-C4' energy: -69.514
flat angles C4'-P-C4' energy: -75.790
flat angles P-C4'-P energy: -55.621
tors. eta vs tors. theta energy: -120.107
Dist. restrs. and SS energy: 1.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -1280.260607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.260607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.928108 (E_RNA)
where:
Base-Base interactions energy: -894.355
where: short stacking energy: -382.751
Base-Backbone interact. energy: -0.458
local terms energy: -387.115223
where:
bonds (distance) C4'-P energy: -63.970
bonds (distance) P-C4' energy: -71.859
flat angles C4'-P-C4' energy: -76.144
flat angles P-C4'-P energy: -54.651
tors. eta vs tors. theta energy: -120.492
Dist. restrs. and SS energy: 1.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -1271.592953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.592953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.795005 (E_RNA)
where:
Base-Base interactions energy: -899.988
where: short stacking energy: -380.104
Base-Backbone interact. energy: -0.150
local terms energy: -372.656681
where:
bonds (distance) C4'-P energy: -59.874
bonds (distance) P-C4' energy: -69.086
flat angles C4'-P-C4' energy: -72.197
flat angles P-C4'-P energy: -54.301
tors. eta vs tors. theta energy: -117.199
Dist. restrs. and SS energy: 1.202 (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: 10
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -1191.841171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.841171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.738355 (E_RNA)
where:
Base-Base interactions energy: -854.547
where: short stacking energy: -330.564
Base-Backbone interact. energy: -1.289
local terms energy: -337.902646
where:
bonds (distance) C4'-P energy: -49.684
bonds (distance) P-C4' energy: -62.228
flat angles C4'-P-C4' energy: -83.669
flat angles P-C4'-P energy: -42.327
tors. eta vs tors. theta energy: -99.994
Dist. restrs. and SS energy: 1.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -1205.977000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.977000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.626892 (E_RNA)
where:
Base-Base interactions energy: -868.189
where: short stacking energy: -349.725
Base-Backbone interact. energy: -0.428
local terms energy: -338.009347
where:
bonds (distance) C4'-P energy: -57.003
bonds (distance) P-C4' energy: -57.907
flat angles C4'-P-C4' energy: -72.608
flat angles P-C4'-P energy: -43.894
tors. eta vs tors. theta energy: -106.597
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: 6, replica: 7
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -1121.616411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.616411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.279383 (E_RNA)
where:
Base-Base interactions energy: -799.379
where: short stacking energy: -329.622
Base-Backbone interact. energy: -0.747
local terms energy: -322.153162
where:
bonds (distance) C4'-P energy: -57.439
bonds (distance) P-C4' energy: -53.495
flat angles C4'-P-C4' energy: -67.115
flat angles P-C4'-P energy: -41.543
tors. eta vs tors. theta energy: -102.561
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: 6
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -1070.408174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.408174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.306288 (E_RNA)
where:
Base-Base interactions energy: -759.940
where: short stacking energy: -301.249
Base-Backbone interact. energy: 1.197
local terms energy: -314.563181
where:
bonds (distance) C4'-P energy: -56.071
bonds (distance) P-C4' energy: -66.617
flat angles C4'-P-C4' energy: -65.815
flat angles P-C4'-P energy: -41.525
tors. eta vs tors. theta energy: -84.536
Dist. restrs. and SS energy: 2.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -1005.997295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.997295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.602668 (E_RNA)
where:
Base-Base interactions energy: -703.155
where: short stacking energy: -271.586
Base-Backbone interact. energy: -1.090
local terms energy: -305.357635
where:
bonds (distance) C4'-P energy: -56.054
bonds (distance) P-C4' energy: -53.948
flat angles C4'-P-C4' energy: -67.770
flat angles P-C4'-P energy: -48.314
tors. eta vs tors. theta energy: -79.272
Dist. restrs. and SS energy: 3.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -984.438680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.438680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.516465 (E_RNA)
where:
Base-Base interactions energy: -709.728
where: short stacking energy: -255.489
Base-Backbone interact. energy: 2.207
local terms energy: -278.995636
where:
bonds (distance) C4'-P energy: -41.902
bonds (distance) P-C4' energy: -50.459
flat angles C4'-P-C4' energy: -64.872
flat angles P-C4'-P energy: -51.369
tors. eta vs tors. theta energy: -70.393
Dist. restrs. and SS energy: 2.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -871.208943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.208943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.896630 (E_RNA)
where:
Base-Base interactions energy: -627.777
where: short stacking energy: -236.414
Base-Backbone interact. energy: -0.090
local terms energy: -255.029669
where:
bonds (distance) C4'-P energy: -54.843
bonds (distance) P-C4' energy: -47.562
flat angles C4'-P-C4' energy: -48.378
flat angles P-C4'-P energy: -38.626
tors. eta vs tors. theta energy: -65.620
Dist. restrs. and SS energy: 11.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -1293.481084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.481084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.487922 (E_RNA)
where:
Base-Base interactions energy: -912.966
where: short stacking energy: -384.548
Base-Backbone interact. energy: -0.653
local terms energy: -380.869164
where:
bonds (distance) C4'-P energy: -64.643
bonds (distance) P-C4' energy: -66.990
flat angles C4'-P-C4' energy: -74.361
flat angles P-C4'-P energy: -56.697
tors. eta vs tors. theta energy: -118.178
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: 2, replica: 1
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -1288.520661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.520661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.343422 (E_RNA)
where:
Base-Base interactions energy: -921.842
where: short stacking energy: -388.464
Base-Backbone interact. energy: -0.544
local terms energy: -368.957388
where:
bonds (distance) C4'-P energy: -51.564
bonds (distance) P-C4' energy: -62.937
flat angles C4'-P-C4' energy: -79.739
flat angles P-C4'-P energy: -55.998
tors. eta vs tors. theta energy: -118.718
Dist. restrs. and SS energy: 2.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -1270.059096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.059096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.679023 (E_RNA)
where:
Base-Base interactions energy: -905.837
where: short stacking energy: -372.823
Base-Backbone interact. energy: -0.635
local terms energy: -364.207097
where:
bonds (distance) C4'-P energy: -62.324
bonds (distance) P-C4' energy: -60.572
flat angles C4'-P-C4' energy: -69.454
flat angles P-C4'-P energy: -59.310
tors. eta vs tors. theta energy: -112.547
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -1151.739667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.739667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.237834 (E_RNA)
where:
Base-Base interactions energy: -830.618
where: short stacking energy: -330.066
Base-Backbone interact. energy: 0.834
local terms energy: -323.453779
where:
bonds (distance) C4'-P energy: -50.730
bonds (distance) P-C4' energy: -50.439
flat angles C4'-P-C4' energy: -74.228
flat angles P-C4'-P energy: -51.734
tors. eta vs tors. theta energy: -96.322
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: 5, replica: 2
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -1197.178323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.178323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.645780 (E_RNA)
where:
Base-Base interactions energy: -832.129
where: short stacking energy: -350.991
Base-Backbone interact. energy: -0.846
local terms energy: -365.670882
where:
bonds (distance) C4'-P energy: -59.127
bonds (distance) P-C4' energy: -73.831
flat angles C4'-P-C4' energy: -74.280
flat angles P-C4'-P energy: -50.206
tors. eta vs tors. theta energy: -108.226
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: 6, replica: 7
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -1134.734345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.734345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.642712 (E_RNA)
where:
Base-Base interactions energy: -823.274
where: short stacking energy: -317.031
Base-Backbone interact. energy: -2.854
local terms energy: -309.514835
where:
bonds (distance) C4'-P energy: -52.592
bonds (distance) P-C4' energy: -57.835
flat angles C4'-P-C4' energy: -62.106
flat angles P-C4'-P energy: -46.108
tors. eta vs tors. theta energy: -90.875
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -1098.622316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.622316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.903818 (E_RNA)
where:
Base-Base interactions energy: -798.924
where: short stacking energy: -314.448
Base-Backbone interact. energy: 1.326
local terms energy: -303.305996
where:
bonds (distance) C4'-P energy: -53.524
bonds (distance) P-C4' energy: -59.686
flat angles C4'-P-C4' energy: -61.676
flat angles P-C4'-P energy: -37.777
tors. eta vs tors. theta energy: -90.643
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: 9
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -997.621506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.621506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.766884 (E_RNA)
where:
Base-Base interactions energy: -733.752
where: short stacking energy: -293.341
Base-Backbone interact. energy: 0.310
local terms energy: -266.324838
where:
bonds (distance) C4'-P energy: -52.875
bonds (distance) P-C4' energy: -57.743
flat angles C4'-P-C4' energy: -53.183
flat angles P-C4'-P energy: -39.968
tors. eta vs tors. theta energy: -62.556
Dist. restrs. and SS energy: 2.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -971.290005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.290005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.339036 (E_RNA)
where:
Base-Base interactions energy: -692.706
where: short stacking energy: -275.730
Base-Backbone interact. energy: -2.155
local terms energy: -284.478189
where:
bonds (distance) C4'-P energy: -57.193
bonds (distance) P-C4' energy: -53.760
flat angles C4'-P-C4' energy: -65.182
flat angles P-C4'-P energy: -37.605
tors. eta vs tors. theta energy: -70.739
Dist. restrs. and SS energy: 8.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -865.322994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.322994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.107323 (E_RNA)
where:
Base-Base interactions energy: -645.098
where: short stacking energy: -248.592
Base-Backbone interact. energy: 3.355
local terms energy: -238.364484
where:
bonds (distance) C4'-P energy: -55.930
bonds (distance) P-C4' energy: -44.994
flat angles C4'-P-C4' energy: -45.148
flat angles P-C4'-P energy: -29.142
tors. eta vs tors. theta energy: -63.150
Dist. restrs. and SS energy: 14.784 (S_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: -1309.328384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.328384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.923342 (E_RNA)
where:
Base-Base interactions energy: -920.458
where: short stacking energy: -385.831
Base-Backbone interact. energy: -0.309
local terms energy: -389.156753
where:
bonds (distance) C4'-P energy: -57.170
bonds (distance) P-C4' energy: -71.478
flat angles C4'-P-C4' energy: -83.696
flat angles P-C4'-P energy: -55.877
tors. eta vs tors. theta energy: -120.936
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: 2, replica: 1
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -1299.826338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.826338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.554684 (E_RNA)
where:
Base-Base interactions energy: -924.991
where: short stacking energy: -377.673
Base-Backbone interact. energy: -0.073
local terms energy: -375.490386
where:
bonds (distance) C4'-P energy: -75.939
bonds (distance) P-C4' energy: -62.001
flat angles C4'-P-C4' energy: -75.581
flat angles P-C4'-P energy: -49.516
tors. eta vs tors. theta energy: -112.452
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: 3, replica: 8
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -1236.888634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.888634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.703176 (E_RNA)
where:
Base-Base interactions energy: -875.853
where: short stacking energy: -351.921
Base-Backbone interact. energy: 1.065
local terms energy: -362.915580
where:
bonds (distance) C4'-P energy: -60.426
bonds (distance) P-C4' energy: -71.688
flat angles C4'-P-C4' energy: -73.268
flat angles P-C4'-P energy: -53.283
tors. eta vs tors. theta energy: -104.250
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: 10
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -1155.463909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.463909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.206706 (E_RNA)
where:
Base-Base interactions energy: -803.584
where: short stacking energy: -328.612
Base-Backbone interact. energy: -1.985
local terms energy: -351.637789
where:
bonds (distance) C4'-P energy: -64.927
bonds (distance) P-C4' energy: -65.034
flat angles C4'-P-C4' energy: -63.967
flat angles P-C4'-P energy: -59.337
tors. eta vs tors. theta energy: -98.372
Dist. restrs. and SS energy: 1.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -1173.268824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.268824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.327234 (E_RNA)
where:
Base-Base interactions energy: -826.342
where: short stacking energy: -335.556
Base-Backbone interact. energy: -1.213
local terms energy: -346.772587
where:
bonds (distance) C4'-P energy: -61.825
bonds (distance) P-C4' energy: -62.752
flat angles C4'-P-C4' energy: -68.006
flat angles P-C4'-P energy: -51.383
tors. eta vs tors. theta energy: -102.806
Dist. restrs. and SS energy: 1.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -1155.412336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.412336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.352083 (E_RNA)
where:
Base-Base interactions energy: -804.323
where: short stacking energy: -313.972
Base-Backbone interact. energy: -0.312
local terms energy: -351.716711
where:
bonds (distance) C4'-P energy: -69.621
bonds (distance) P-C4' energy: -68.262
flat angles C4'-P-C4' energy: -65.439
flat angles P-C4'-P energy: -49.710
tors. eta vs tors. theta energy: -98.685
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: 7, replica: 6
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -1057.964297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.964297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.840948 (E_RNA)
where:
Base-Base interactions energy: -761.665
where: short stacking energy: -301.470
Base-Backbone interact. energy: 0.897
local terms energy: -300.072918
where:
bonds (distance) C4'-P energy: -53.378
bonds (distance) P-C4' energy: -60.844
flat angles C4'-P-C4' energy: -61.833
flat angles P-C4'-P energy: -38.658
tors. eta vs tors. theta energy: -85.360
Dist. restrs. and SS energy: 2.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -1028.126196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.126196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.768288 (E_RNA)
where:
Base-Base interactions energy: -732.967
where: short stacking energy: -284.285
Base-Backbone interact. energy: -0.633
local terms energy: -297.168531
where:
bonds (distance) C4'-P energy: -38.997
bonds (distance) P-C4' energy: -60.360
flat angles C4'-P-C4' energy: -64.775
flat angles P-C4'-P energy: -55.342
tors. eta vs tors. theta energy: -77.695
Dist. restrs. and SS energy: 2.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -954.001521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.001521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.439198 (E_RNA)
where:
Base-Base interactions energy: -686.635
where: short stacking energy: -270.974
Base-Backbone interact. energy: -1.648
local terms energy: -271.156893
where:
bonds (distance) C4'-P energy: -54.591
bonds (distance) P-C4' energy: -55.006
flat angles C4'-P-C4' energy: -61.145
flat angles P-C4'-P energy: -39.015
tors. eta vs tors. theta energy: -61.399
Dist. restrs. and SS energy: 5.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -893.651047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.651047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.788740 (E_RNA)
where:
Base-Base interactions energy: -648.259
where: short stacking energy: -236.110
Base-Backbone interact. energy: 0.055
local terms energy: -255.585666
where:
bonds (distance) C4'-P energy: -50.454
bonds (distance) P-C4' energy: -50.443
flat angles C4'-P-C4' energy: -52.377
flat angles P-C4'-P energy: -40.051
tors. eta vs tors. theta energy: -62.261
Dist. restrs. and SS energy: 10.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -1302.158597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.158597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.128920 (E_RNA)
where:
Base-Base interactions energy: -912.500
where: short stacking energy: -377.235
Base-Backbone interact. energy: -0.983
local terms energy: -389.645706
where:
bonds (distance) C4'-P energy: -64.876
bonds (distance) P-C4' energy: -67.447
flat angles C4'-P-C4' energy: -84.485
flat angles P-C4'-P energy: -57.134
tors. eta vs tors. theta energy: -115.704
Dist. restrs. and SS energy: 0.970 (S_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: 197
Temperature: 0.950000
Total energy: -1294.191928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.191928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.020376 (E_RNA)
where:
Base-Base interactions energy: -906.714
where: short stacking energy: -372.049
Base-Backbone interact. energy: -0.643
local terms energy: -387.663847
where:
bonds (distance) C4'-P energy: -71.035
bonds (distance) P-C4' energy: -70.974
flat angles C4'-P-C4' energy: -73.571
flat angles P-C4'-P energy: -54.626
tors. eta vs tors. theta energy: -117.457
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -1255.696237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.696237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.339995 (E_RNA)
where:
Base-Base interactions energy: -882.279
where: short stacking energy: -363.640
Base-Backbone interact. energy: -0.398
local terms energy: -373.662955
where:
bonds (distance) C4'-P energy: -61.324
bonds (distance) P-C4' energy: -66.679
flat angles C4'-P-C4' energy: -73.177
flat angles P-C4'-P energy: -59.520
tors. eta vs tors. theta energy: -112.963
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: 4, replica: 7
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -1202.709170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.709170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.943175 (E_RNA)
where:
Base-Base interactions energy: -868.404
where: short stacking energy: -349.100
Base-Backbone interact. energy: -0.894
local terms energy: -334.644332
where:
bonds (distance) C4'-P energy: -62.195
bonds (distance) P-C4' energy: -58.186
flat angles C4'-P-C4' energy: -67.494
flat angles P-C4'-P energy: -46.979
tors. eta vs tors. theta energy: -99.790
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: 5, replica: 10
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -1162.886617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.886617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.350255 (E_RNA)
where:
Base-Base interactions energy: -822.138
where: short stacking energy: -330.398
Base-Backbone interact. energy: -2.799
local terms energy: -339.413319
where:
bonds (distance) C4'-P energy: -53.749
bonds (distance) P-C4' energy: -66.487
flat angles C4'-P-C4' energy: -74.426
flat angles P-C4'-P energy: -48.047
tors. eta vs tors. theta energy: -96.704
Dist. restrs. and SS energy: 1.464 (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: 2
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -1159.525039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.525039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.436608 (E_RNA)
where:
Base-Base interactions energy: -815.249
where: short stacking energy: -329.506
Base-Backbone interact. energy: -0.494
local terms energy: -344.693293
where:
bonds (distance) C4'-P energy: -59.643
bonds (distance) P-C4' energy: -59.785
flat angles C4'-P-C4' energy: -74.019
flat angles P-C4'-P energy: -52.333
tors. eta vs tors. theta energy: -98.914
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: 7, replica: 6
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -1064.370763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.370763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.402062 (E_RNA)
where:
Base-Base interactions energy: -764.645
where: short stacking energy: -287.509
Base-Backbone interact. energy: -2.566
local terms energy: -299.191817
where:
bonds (distance) C4'-P energy: -57.841
bonds (distance) P-C4' energy: -54.680
flat angles C4'-P-C4' energy: -64.516
flat angles P-C4'-P energy: -38.700
tors. eta vs tors. theta energy: -83.453
Dist. restrs. and SS energy: 2.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -1031.121280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.121280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.143278 (E_RNA)
where:
Base-Base interactions energy: -736.999
where: short stacking energy: -289.144
Base-Backbone interact. energy: -0.373
local terms energy: -296.771235
where:
bonds (distance) C4'-P energy: -57.861
bonds (distance) P-C4' energy: -59.300
flat angles C4'-P-C4' energy: -72.476
flat angles P-C4'-P energy: -36.557
tors. eta vs tors. theta energy: -70.579
Dist. restrs. and SS energy: 3.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -989.852438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.852438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.063120 (E_RNA)
where:
Base-Base interactions energy: -707.856
where: short stacking energy: -281.572
Base-Backbone interact. energy: 3.401
local terms energy: -289.608549
where:
bonds (distance) C4'-P energy: -46.172
bonds (distance) P-C4' energy: -59.276
flat angles C4'-P-C4' energy: -60.212
flat angles P-C4'-P energy: -46.777
tors. eta vs tors. theta energy: -77.171
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: 10, replica: 3
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -941.021027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.021027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.177299 (E_RNA)
where:
Base-Base interactions energy: -672.523
where: short stacking energy: -274.404
Base-Backbone interact. energy: -1.082
local terms energy: -276.572281
where:
bonds (distance) C4'-P energy: -35.272
bonds (distance) P-C4' energy: -61.302
flat angles C4'-P-C4' energy: -57.589
flat angles P-C4'-P energy: -38.878
tors. eta vs tors. theta energy: -83.532
Dist. restrs. and SS energy: 9.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -1298.837649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.837649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.678385 (E_RNA)
where:
Base-Base interactions energy: -920.380
where: short stacking energy: -379.091
Base-Backbone interact. energy: -1.641
local terms energy: -379.658081
where:
bonds (distance) C4'-P energy: -65.897
bonds (distance) P-C4' energy: -61.757
flat angles C4'-P-C4' energy: -74.406
flat angles P-C4'-P energy: -57.714
tors. eta vs tors. theta energy: -119.885
Dist. restrs. and SS energy: 2.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -1289.002171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.002171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.723472 (E_RNA)
where:
Base-Base interactions energy: -920.735
where: short stacking energy: -380.308
Base-Backbone interact. energy: -1.128
local terms energy: -367.860468
where:
bonds (distance) C4'-P energy: -69.450
bonds (distance) P-C4' energy: -63.263
flat angles C4'-P-C4' energy: -74.640
flat angles P-C4'-P energy: -47.802
tors. eta vs tors. theta energy: -112.706
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: 3, replica: 8
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -1267.848707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.848707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.519048 (E_RNA)
where:
Base-Base interactions energy: -890.070
where: short stacking energy: -351.301
Base-Backbone interact. energy: 1.250
local terms energy: -379.698339
where:
bonds (distance) C4'-P energy: -63.205
bonds (distance) P-C4' energy: -67.033
flat angles C4'-P-C4' energy: -78.842
flat angles P-C4'-P energy: -55.187
tors. eta vs tors. theta energy: -115.432
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: 7
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -1191.122268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.122268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.013703 (E_RNA)
where:
Base-Base interactions energy: -839.895
where: short stacking energy: -352.664
Base-Backbone interact. energy: -1.960
local terms energy: -350.158412
where:
bonds (distance) C4'-P energy: -61.388
bonds (distance) P-C4' energy: -63.205
flat angles C4'-P-C4' energy: -73.168
flat angles P-C4'-P energy: -53.967
tors. eta vs tors. theta energy: -98.431
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: 2
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -1201.129647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.129647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.708914 (E_RNA)
where:
Base-Base interactions energy: -854.695
where: short stacking energy: -347.027
Base-Backbone interact. energy: -1.359
local terms energy: -345.655490
where:
bonds (distance) C4'-P energy: -61.271
bonds (distance) P-C4' energy: -66.316
flat angles C4'-P-C4' energy: -70.435
flat angles P-C4'-P energy: -42.680
tors. eta vs tors. theta energy: -104.953
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: 6, replica: 10
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -1146.979635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.979635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.475403 (E_RNA)
where:
Base-Base interactions energy: -817.378
where: short stacking energy: -326.985
Base-Backbone interact. energy: 4.314
local terms energy: -335.411574
where:
bonds (distance) C4'-P energy: -49.630
bonds (distance) P-C4' energy: -56.559
flat angles C4'-P-C4' energy: -72.004
flat angles P-C4'-P energy: -52.106
tors. eta vs tors. theta energy: -105.113
Dist. restrs. and SS energy: 1.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -1071.214530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.214530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.192568 (E_RNA)
where:
Base-Base interactions energy: -767.033
where: short stacking energy: -300.999
Base-Backbone interact. energy: 1.259
local terms energy: -308.418499
where:
bonds (distance) C4'-P energy: -49.083
bonds (distance) P-C4' energy: -50.757
flat angles C4'-P-C4' energy: -62.310
flat angles P-C4'-P energy: -54.674
tors. eta vs tors. theta energy: -91.594
Dist. restrs. and SS energy: 2.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -1003.856983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.856983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.756619 (E_RNA)
where:
Base-Base interactions energy: -726.102
where: short stacking energy: -285.503
Base-Backbone interact. energy: 3.677
local terms energy: -285.331450
where:
bonds (distance) C4'-P energy: -58.620
bonds (distance) P-C4' energy: -52.974
flat angles C4'-P-C4' energy: -63.218
flat angles P-C4'-P energy: -40.049
tors. eta vs tors. theta energy: -70.469
Dist. restrs. and SS energy: 3.900 (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: 3
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -968.482187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.482187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.403385 (E_RNA)
where:
Base-Base interactions energy: -684.738
where: short stacking energy: -268.015
Base-Backbone interact. energy: -0.391
local terms energy: -292.274006
where:
bonds (distance) C4'-P energy: -60.415
bonds (distance) P-C4' energy: -57.517
flat angles C4'-P-C4' energy: -62.022
flat angles P-C4'-P energy: -33.523
tors. eta vs tors. theta energy: -78.798
Dist. restrs. and SS energy: 8.921 (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: 4
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -960.634219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.634219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.900574 (E_RNA)
where:
Base-Base interactions energy: -707.388
where: short stacking energy: -257.870
Base-Backbone interact. energy: 1.449
local terms energy: -260.961547
where:
bonds (distance) C4'-P energy: -51.195
bonds (distance) P-C4' energy: -44.404
flat angles C4'-P-C4' energy: -59.863
flat angles P-C4'-P energy: -37.801
tors. eta vs tors. theta energy: -67.698
Dist. restrs. and SS energy: 6.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -1293.402068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.402068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.823147 (E_RNA)
where:
Base-Base interactions energy: -918.806
where: short stacking energy: -380.044
Base-Backbone interact. energy: -1.079
local terms energy: -374.228488
where:
bonds (distance) C4'-P energy: -66.668
bonds (distance) P-C4' energy: -56.168
flat angles C4'-P-C4' energy: -79.347
flat angles P-C4'-P energy: -54.966
tors. eta vs tors. theta energy: -117.080
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -1279.904154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.904154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.744224 (E_RNA)
where:
Base-Base interactions energy: -907.434
where: short stacking energy: -383.948
Base-Backbone interact. energy: -0.695
local terms energy: -372.614568
where:
bonds (distance) C4'-P energy: -56.998
bonds (distance) P-C4' energy: -65.660
flat angles C4'-P-C4' energy: -82.263
flat angles P-C4'-P energy: -52.805
tors. eta vs tors. theta energy: -114.888
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: 3, replica: 8
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -1276.155878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.155878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.805869 (E_RNA)
where:
Base-Base interactions energy: -897.834
where: short stacking energy: -380.413
Base-Backbone interact. energy: -0.897
local terms energy: -378.075096
where:
bonds (distance) C4'-P energy: -63.527
bonds (distance) P-C4' energy: -66.952
flat angles C4'-P-C4' energy: -76.314
flat angles P-C4'-P energy: -55.334
tors. eta vs tors. theta energy: -115.948
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: 4, replica: 2
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -1184.888233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.888233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.675102 (E_RNA)
where:
Base-Base interactions energy: -830.707
where: short stacking energy: -330.586
Base-Backbone interact. energy: -1.020
local terms energy: -353.948953
where:
bonds (distance) C4'-P energy: -64.267
bonds (distance) P-C4' energy: -64.147
flat angles C4'-P-C4' energy: -74.685
flat angles P-C4'-P energy: -51.017
tors. eta vs tors. theta energy: -99.833
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: 5, replica: 7
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -1165.972731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.972731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.296394 (E_RNA)
where:
Base-Base interactions energy: -832.293
where: short stacking energy: -325.290
Base-Backbone interact. energy: -0.673
local terms energy: -334.330030
where:
bonds (distance) C4'-P energy: -61.177
bonds (distance) P-C4' energy: -57.355
flat angles C4'-P-C4' energy: -78.056
flat angles P-C4'-P energy: -43.925
tors. eta vs tors. theta energy: -93.817
Dist. restrs. and SS energy: 1.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -1124.343110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.343110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.765490 (E_RNA)
where:
Base-Base interactions energy: -792.683
where: short stacking energy: -306.782
Base-Backbone interact. energy: 1.062
local terms energy: -335.143917
where:
bonds (distance) C4'-P energy: -49.268
bonds (distance) P-C4' energy: -65.380
flat angles C4'-P-C4' energy: -73.402
flat angles P-C4'-P energy: -54.941
tors. eta vs tors. theta energy: -92.154
Dist. restrs. and SS energy: 2.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -1088.721898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.721898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.258942 (E_RNA)
where:
Base-Base interactions energy: -773.943
where: short stacking energy: -276.606
Base-Backbone interact. energy: -2.585
local terms energy: -313.731282
where:
bonds (distance) C4'-P energy: -55.078
bonds (distance) P-C4' energy: -57.963
flat angles C4'-P-C4' energy: -74.120
flat angles P-C4'-P energy: -45.249
tors. eta vs tors. theta energy: -81.322
Dist. restrs. and SS energy: 1.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -1009.055888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.055888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.668910 (E_RNA)
where:
Base-Base interactions energy: -717.475
where: short stacking energy: -268.010
Base-Backbone interact. energy: 0.029
local terms energy: -296.222772
where:
bonds (distance) C4'-P energy: -58.326
bonds (distance) P-C4' energy: -44.596
flat angles C4'-P-C4' energy: -69.355
flat angles P-C4'-P energy: -43.210
tors. eta vs tors. theta energy: -80.736
Dist. restrs. and SS energy: 4.613 (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: 9
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -998.574769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.574769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.265953 (E_RNA)
where:
Base-Base interactions energy: -717.627
where: short stacking energy: -263.789
Base-Backbone interact. energy: -0.351
local terms energy: -283.287173
where:
bonds (distance) C4'-P energy: -56.546
bonds (distance) P-C4' energy: -50.325
flat angles C4'-P-C4' energy: -58.340
flat angles P-C4'-P energy: -40.159
tors. eta vs tors. theta energy: -77.918
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: 10, replica: 4
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -941.620326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.620326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.197924 (E_RNA)
where:
Base-Base interactions energy: -692.738
where: short stacking energy: -253.265
Base-Backbone interact. energy: -1.289
local terms energy: -263.170853
where:
bonds (distance) C4'-P energy: -53.330
bonds (distance) P-C4' energy: -46.947
flat angles C4'-P-C4' energy: -57.295
flat angles P-C4'-P energy: -38.163
tors. eta vs tors. theta energy: -67.435
Dist. restrs. and SS energy: 15.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -1305.058832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.058832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.595336 (E_RNA)
where:
Base-Base interactions energy: -906.761
where: short stacking energy: -383.185
Base-Backbone interact. energy: -1.115
local terms energy: -398.660314
where:
bonds (distance) C4'-P energy: -71.226
bonds (distance) P-C4' energy: -64.835
flat angles C4'-P-C4' energy: -80.098
flat angles P-C4'-P energy: -62.242
tors. eta vs tors. theta energy: -120.259
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -1263.083758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.083758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.696691 (E_RNA)
where:
Base-Base interactions energy: -899.364
where: short stacking energy: -382.063
Base-Backbone interact. energy: -0.282
local terms energy: -364.050462
where:
bonds (distance) C4'-P energy: -62.497
bonds (distance) P-C4' energy: -63.088
flat angles C4'-P-C4' energy: -72.071
flat angles P-C4'-P energy: -53.616
tors. eta vs tors. theta energy: -112.778
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: 3, replica: 2
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -1219.324385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.324385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.873110 (E_RNA)
where:
Base-Base interactions energy: -854.877
where: short stacking energy: -363.747
Base-Backbone interact. energy: -0.275
local terms energy: -364.720861
where:
bonds (distance) C4'-P energy: -60.052
bonds (distance) P-C4' energy: -63.057
flat angles C4'-P-C4' energy: -70.692
flat angles P-C4'-P energy: -58.907
tors. eta vs tors. theta energy: -112.013
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: 4, replica: 8
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -1227.987255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.987255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.658773 (E_RNA)
where:
Base-Base interactions energy: -874.891
where: short stacking energy: -359.894
Base-Backbone interact. energy: -0.677
local terms energy: -353.091072
where:
bonds (distance) C4'-P energy: -52.717
bonds (distance) P-C4' energy: -58.882
flat angles C4'-P-C4' energy: -73.614
flat angles P-C4'-P energy: -55.214
tors. eta vs tors. theta energy: -112.664
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: 5, replica: 6
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -1158.348440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.348440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.718897 (E_RNA)
where:
Base-Base interactions energy: -835.074
where: short stacking energy: -330.647
Base-Backbone interact. energy: -1.032
local terms energy: -328.165458
where:
bonds (distance) C4'-P energy: -62.471
bonds (distance) P-C4' energy: -52.721
flat angles C4'-P-C4' energy: -68.952
flat angles P-C4'-P energy: -49.995
tors. eta vs tors. theta energy: -94.027
Dist. restrs. and SS energy: 5.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -1126.606602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.606602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.062615 (E_RNA)
where:
Base-Base interactions energy: -808.226
where: short stacking energy: -325.571
Base-Backbone interact. energy: -0.394
local terms energy: -319.442179
where:
bonds (distance) C4'-P energy: -51.542
bonds (distance) P-C4' energy: -47.643
flat angles C4'-P-C4' energy: -68.476
flat angles P-C4'-P energy: -51.440
tors. eta vs tors. theta energy: -100.340
Dist. restrs. and SS energy: 1.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -1029.688167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.688167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.969428 (E_RNA)
where:
Base-Base interactions energy: -762.472
where: short stacking energy: -291.403
Base-Backbone interact. energy: 0.642
local terms energy: -274.139628
where:
bonds (distance) C4'-P energy: -51.193
bonds (distance) P-C4' energy: -42.563
flat angles C4'-P-C4' energy: -52.841
flat angles P-C4'-P energy: -46.994
tors. eta vs tors. theta energy: -80.548
Dist. restrs. and SS energy: 6.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -1097.048575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.048575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.946517 (E_RNA)
where:
Base-Base interactions energy: -788.524
where: short stacking energy: -300.530
Base-Backbone interact. energy: -0.769
local terms energy: -309.653152
where:
bonds (distance) C4'-P energy: -59.766
bonds (distance) P-C4' energy: -44.285
flat angles C4'-P-C4' energy: -68.592
flat angles P-C4'-P energy: -49.458
tors. eta vs tors. theta energy: -87.551
Dist. restrs. and SS energy: 1.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -944.318419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.318419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.450981 (E_RNA)
where:
Base-Base interactions energy: -693.097
where: short stacking energy: -251.666
Base-Backbone interact. energy: 0.414
local terms energy: -260.768816
where:
bonds (distance) C4'-P energy: -43.031
bonds (distance) P-C4' energy: -58.571
flat angles C4'-P-C4' energy: -52.163
flat angles P-C4'-P energy: -39.679
tors. eta vs tors. theta energy: -67.324
Dist. restrs. and SS energy: 9.133 (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: 9
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -934.226577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.226577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.028698 (E_RNA)
where:
Base-Base interactions energy: -680.991
where: short stacking energy: -259.585
Base-Backbone interact. energy: -0.177
local terms energy: -259.860859
where:
bonds (distance) C4'-P energy: -49.933
bonds (distance) P-C4' energy: -45.759
flat angles C4'-P-C4' energy: -62.615
flat angles P-C4'-P energy: -27.004
tors. eta vs tors. theta energy: -74.550
Dist. restrs. and SS energy: 6.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -1295.675009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.675009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.956309 (E_RNA)
where:
Base-Base interactions energy: -910.064
where: short stacking energy: -370.087
Base-Backbone interact. energy: 2.482
local terms energy: -388.374417
where:
bonds (distance) C4'-P energy: -64.274
bonds (distance) P-C4' energy: -73.531
flat angles C4'-P-C4' energy: -74.567
flat angles P-C4'-P energy: -59.239
tors. eta vs tors. theta energy: -116.764
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: 2
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -1266.138189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.138189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.923856 (E_RNA)
where:
Base-Base interactions energy: -886.018
where: short stacking energy: -359.110
Base-Backbone interact. energy: -0.838
local terms energy: -380.067723
where:
bonds (distance) C4'-P energy: -70.635
bonds (distance) P-C4' energy: -62.703
flat angles C4'-P-C4' energy: -79.071
flat angles P-C4'-P energy: -61.774
tors. eta vs tors. theta energy: -105.884
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: 3, replica: 1
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -1260.155821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.155821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.351091 (E_RNA)
where:
Base-Base interactions energy: -895.734
where: short stacking energy: -370.670
Base-Backbone interact. energy: -1.143
local terms energy: -363.473959
where:
bonds (distance) C4'-P energy: -53.824
bonds (distance) P-C4' energy: -68.630
flat angles C4'-P-C4' energy: -71.802
flat angles P-C4'-P energy: -55.111
tors. eta vs tors. theta energy: -114.106
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: 4, replica: 8
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -1225.203931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.203931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.391446 (E_RNA)
where:
Base-Base interactions energy: -869.749
where: short stacking energy: -360.788
Base-Backbone interact. energy: -0.460
local terms energy: -356.182418
where:
bonds (distance) C4'-P energy: -61.793
bonds (distance) P-C4' energy: -67.141
flat angles C4'-P-C4' energy: -69.623
flat angles P-C4'-P energy: -52.013
tors. eta vs tors. theta energy: -105.612
Dist. restrs. and SS energy: 1.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -1159.758172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.758172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.982131 (E_RNA)
where:
Base-Base interactions energy: -833.645
where: short stacking energy: -335.607
Base-Backbone interact. energy: 1.575
local terms energy: -328.911456
where:
bonds (distance) C4'-P energy: -52.460
bonds (distance) P-C4' energy: -62.949
flat angles C4'-P-C4' energy: -73.043
flat angles P-C4'-P energy: -47.150
tors. eta vs tors. theta energy: -93.309
Dist. restrs. and SS energy: 1.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -1130.079358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.079358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.041492 (E_RNA)
where:
Base-Base interactions energy: -808.660
where: short stacking energy: -333.500
Base-Backbone interact. energy: -0.694
local terms energy: -321.687441
where:
bonds (distance) C4'-P energy: -50.989
bonds (distance) P-C4' energy: -65.493
flat angles C4'-P-C4' energy: -67.804
flat angles P-C4'-P energy: -49.847
tors. eta vs tors. theta energy: -87.555
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: 7, replica: 3
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -1037.009039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.009039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.948709 (E_RNA)
where:
Base-Base interactions energy: -738.106
where: short stacking energy: -296.425
Base-Backbone interact. energy: -0.770
local terms energy: -302.072875
where:
bonds (distance) C4'-P energy: -60.231
bonds (distance) P-C4' energy: -49.618
flat angles C4'-P-C4' energy: -64.516
flat angles P-C4'-P energy: -43.343
tors. eta vs tors. theta energy: -84.364
Dist. restrs. and SS energy: 3.940 (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: 4
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -1008.293373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.293373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.388673 (E_RNA)
where:
Base-Base interactions energy: -738.174
where: short stacking energy: -278.857
Base-Backbone interact. energy: 1.526
local terms energy: -276.740852
where:
bonds (distance) C4'-P energy: -52.034
bonds (distance) P-C4' energy: -59.819
flat angles C4'-P-C4' energy: -55.859
flat angles P-C4'-P energy: -35.155
tors. eta vs tors. theta energy: -73.874
Dist. restrs. and SS energy: 5.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -991.725323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.725323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.537086 (E_RNA)
where:
Base-Base interactions energy: -721.183
where: short stacking energy: -252.432
Base-Backbone interact. energy: 0.153
local terms energy: -273.506739
where:
bonds (distance) C4'-P energy: -46.646
bonds (distance) P-C4' energy: -46.472
flat angles C4'-P-C4' energy: -63.369
flat angles P-C4'-P energy: -42.209
tors. eta vs tors. theta energy: -74.812
Dist. restrs. and SS energy: 2.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -970.058767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.058767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.334387 (E_RNA)
where:
Base-Base interactions energy: -685.364
where: short stacking energy: -268.207
Base-Backbone interact. energy: 0.256
local terms energy: -288.226367
where:
bonds (distance) C4'-P energy: -57.871
bonds (distance) P-C4' energy: -57.430
flat angles C4'-P-C4' energy: -66.650
flat angles P-C4'-P energy: -28.977
tors. eta vs tors. theta energy: -77.299
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: 1, replica: 5
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -1309.583068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.583068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.230770 (E_RNA)
where:
Base-Base interactions energy: -933.294
where: short stacking energy: -389.840
Base-Backbone interact. energy: 0.176
local terms energy: -377.112585
where:
bonds (distance) C4'-P energy: -60.146
bonds (distance) P-C4' energy: -63.484
flat angles C4'-P-C4' energy: -77.987
flat angles P-C4'-P energy: -56.802
tors. eta vs tors. theta energy: -118.693
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: 2, replica: 2
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -1259.709706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.709706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.014420 (E_RNA)
where:
Base-Base interactions energy: -898.043
where: short stacking energy: -359.975
Base-Backbone interact. energy: -0.911
local terms energy: -362.060206
where:
bonds (distance) C4'-P energy: -62.728
bonds (distance) P-C4' energy: -67.967
flat angles C4'-P-C4' energy: -70.769
flat angles P-C4'-P energy: -54.854
tors. eta vs tors. theta energy: -105.742
Dist. restrs. and SS energy: 1.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -1259.455068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.455068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.698712 (E_RNA)
where:
Base-Base interactions energy: -890.363
where: short stacking energy: -361.806
Base-Backbone interact. energy: -0.808
local terms energy: -369.528159
where:
bonds (distance) C4'-P energy: -64.395
bonds (distance) P-C4' energy: -62.397
flat angles C4'-P-C4' energy: -75.996
flat angles P-C4'-P energy: -53.094
tors. eta vs tors. theta energy: -113.647
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: 4, replica: 1
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -1222.062137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.062137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.866293 (E_RNA)
where:
Base-Base interactions energy: -870.568
where: short stacking energy: -358.371
Base-Backbone interact. energy: -0.773
local terms energy: -351.525343
where:
bonds (distance) C4'-P energy: -55.370
bonds (distance) P-C4' energy: -67.415
flat angles C4'-P-C4' energy: -62.497
flat angles P-C4'-P energy: -54.844
tors. eta vs tors. theta energy: -111.398
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: 5, replica: 6
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -1144.828597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.828597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.984227 (E_RNA)
where:
Base-Base interactions energy: -827.007
where: short stacking energy: -319.297
Base-Backbone interact. energy: -1.228
local terms energy: -318.749331
where:
bonds (distance) C4'-P energy: -52.457
bonds (distance) P-C4' energy: -54.697
flat angles C4'-P-C4' energy: -73.705
flat angles P-C4'-P energy: -46.835
tors. eta vs tors. theta energy: -91.055
Dist. restrs. and SS energy: 2.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -1135.963535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.963535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.287727 (E_RNA)
where:
Base-Base interactions energy: -809.541
where: short stacking energy: -332.751
Base-Backbone interact. energy: -1.737
local terms energy: -329.807279
where:
bonds (distance) C4'-P energy: -67.294
bonds (distance) P-C4' energy: -60.487
flat angles C4'-P-C4' energy: -57.036
flat angles P-C4'-P energy: -47.333
tors. eta vs tors. theta energy: -97.657
Dist. restrs. and SS energy: 3.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.797 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 202
Temperature: 1.200000
Total energy: -1060.413713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.413713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.355205 (E_RNA)
where:
Base-Base interactions energy: -762.757
where: short stacking energy: -297.334
Base-Backbone interact. energy: 0.268
local terms energy: -302.866022
where:
bonds (distance) C4'-P energy: -62.650
bonds (distance) P-C4' energy: -56.369
flat angles C4'-P-C4' energy: -64.975
flat angles P-C4'-P energy: -36.454
tors. eta vs tors. theta energy: -82.418
Dist. restrs. and SS energy: 4.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -1016.999511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.999511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.881252 (E_RNA)
where:
Base-Base interactions energy: -729.102
where: short stacking energy: -292.291
Base-Backbone interact. energy: -0.083
local terms energy: -289.696304
where:
bonds (distance) C4'-P energy: -57.447
bonds (distance) P-C4' energy: -48.603
flat angles C4'-P-C4' energy: -57.233
flat angles P-C4'-P energy: -42.262
tors. eta vs tors. theta energy: -84.151
Dist. restrs. and SS energy: 1.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -969.645303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.645303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.430882 (E_RNA)
where:
Base-Base interactions energy: -697.976
where: short stacking energy: -272.839
Base-Backbone interact. energy: 1.085
local terms energy: -278.540086
where:
bonds (distance) C4'-P energy: -39.940
bonds (distance) P-C4' energy: -69.588
flat angles C4'-P-C4' energy: -54.000
flat angles P-C4'-P energy: -42.504
tors. eta vs tors. theta energy: -72.509
Dist. restrs. and SS energy: 5.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -966.774133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.774133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.528215 (E_RNA)
where:
Base-Base interactions energy: -716.089
where: short stacking energy: -257.823
Base-Backbone interact. energy: 3.760
local terms energy: -257.199576
where:
bonds (distance) C4'-P energy: -55.070
bonds (distance) P-C4' energy: -44.260
flat angles C4'-P-C4' energy: -57.806
flat angles P-C4'-P energy: -29.210
tors. eta vs tors. theta energy: -70.853
Dist. restrs. and SS energy: 2.754 (S_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: -1302.721097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.721097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.593019 (E_RNA)
where:
Base-Base interactions energy: -912.901
where: short stacking energy: -387.725
Base-Backbone interact. energy: -1.827
local terms energy: -388.864184
where:
bonds (distance) C4'-P energy: -64.855
bonds (distance) P-C4' energy: -66.204
flat angles C4'-P-C4' energy: -82.071
flat angles P-C4'-P energy: -55.491
tors. eta vs tors. theta energy: -120.243
Dist. restrs. and SS energy: 0.872 (S_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: -1271.253601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.253601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.398495 (E_RNA)
where:
Base-Base interactions energy: -885.561
where: short stacking energy: -373.494
Base-Backbone interact. energy: -1.113
local terms energy: -386.724909
where:
bonds (distance) C4'-P energy: -64.669
bonds (distance) P-C4' energy: -72.735
flat angles C4'-P-C4' energy: -76.744
flat angles P-C4'-P energy: -57.481
tors. eta vs tors. theta energy: -115.097
Dist. restrs. and SS energy: 2.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -1227.895446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.895446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.328540 (E_RNA)
where:
Base-Base interactions energy: -875.212
where: short stacking energy: -351.062
Base-Backbone interact. energy: -1.180
local terms energy: -351.936691
where:
bonds (distance) C4'-P energy: -55.711
bonds (distance) P-C4' energy: -65.446
flat angles C4'-P-C4' energy: -70.509
flat angles P-C4'-P energy: -56.613
tors. eta vs tors. theta energy: -103.657
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: 4, replica: 1
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -1214.217862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.217862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.538638 (E_RNA)
where:
Base-Base interactions energy: -863.010
where: short stacking energy: -355.894
Base-Backbone interact. energy: -0.035
local terms energy: -352.493074
where:
bonds (distance) C4'-P energy: -50.198
bonds (distance) P-C4' energy: -72.363
flat angles C4'-P-C4' energy: -72.628
flat angles P-C4'-P energy: -51.447
tors. eta vs tors. theta energy: -105.858
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: 5, replica: 6
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -1148.134861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.134861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.305361 (E_RNA)
where:
Base-Base interactions energy: -814.406
where: short stacking energy: -304.121
Base-Backbone interact. energy: 0.028
local terms energy: -335.927109
where:
bonds (distance) C4'-P energy: -62.707
bonds (distance) P-C4' energy: -63.265
flat angles C4'-P-C4' energy: -73.369
flat angles P-C4'-P energy: -46.143
tors. eta vs tors. theta energy: -90.444
Dist. restrs. and SS energy: 2.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -1192.542423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.542423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.861083 (E_RNA)
where:
Base-Base interactions energy: -855.585
where: short stacking energy: -336.411
Base-Backbone interact. energy: -0.871
local terms energy: -337.405643
where:
bonds (distance) C4'-P energy: -45.371
bonds (distance) P-C4' energy: -67.717
flat angles C4'-P-C4' energy: -77.698
flat angles P-C4'-P energy: -45.002
tors. eta vs tors. theta energy: -101.618
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: 7, replica: 3
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -1078.831206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.831206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.178637 (E_RNA)
where:
Base-Base interactions energy: -768.545
where: short stacking energy: -296.393
Base-Backbone interact. energy: 0.073
local terms energy: -312.706491
where:
bonds (distance) C4'-P energy: -48.684
bonds (distance) P-C4' energy: -55.736
flat angles C4'-P-C4' energy: -69.053
flat angles P-C4'-P energy: -50.529
tors. eta vs tors. theta energy: -88.705
Dist. restrs. and SS energy: 2.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -1018.612874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.612874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.700038 (E_RNA)
where:
Base-Base interactions energy: -705.001
where: short stacking energy: -285.609
Base-Backbone interact. energy: -0.713
local terms energy: -316.985883
where:
bonds (distance) C4'-P energy: -61.709
bonds (distance) P-C4' energy: -65.484
flat angles C4'-P-C4' energy: -57.688
flat angles P-C4'-P energy: -52.471
tors. eta vs tors. theta energy: -79.633
Dist. restrs. and SS energy: 4.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -999.098997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.098997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.671916 (E_RNA)
where:
Base-Base interactions energy: -702.682
where: short stacking energy: -278.939
Base-Backbone interact. energy: -0.899
local terms energy: -299.091233
where:
bonds (distance) C4'-P energy: -57.367
bonds (distance) P-C4' energy: -52.418
flat angles C4'-P-C4' energy: -72.067
flat angles P-C4'-P energy: -44.676
tors. eta vs tors. theta energy: -72.563
Dist. restrs. and SS energy: 3.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -960.140499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.140499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.088140 (E_RNA)
where:
Base-Base interactions energy: -685.885
where: short stacking energy: -269.188
Base-Backbone interact. energy: -0.057
local terms energy: -284.146270
where:
bonds (distance) C4'-P energy: -63.348
bonds (distance) P-C4' energy: -62.155
flat angles C4'-P-C4' energy: -59.585
flat angles P-C4'-P energy: -24.535
tors. eta vs tors. theta energy: -74.523
Dist. restrs. and SS energy: 9.948 (S_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: -1295.368310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.368310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.279814 (E_RNA)
where:
Base-Base interactions energy: -912.344
where: short stacking energy: -377.531
Base-Backbone interact. energy: -0.190
local terms energy: -383.745713
where:
bonds (distance) C4'-P energy: -71.357
bonds (distance) P-C4' energy: -65.676
flat angles C4'-P-C4' energy: -78.131
flat angles P-C4'-P energy: -48.607
tors. eta vs tors. theta energy: -119.974
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: 2, replica: 5
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -1277.334812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.334812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.740299 (E_RNA)
where:
Base-Base interactions energy: -906.835
where: short stacking energy: -380.799
Base-Backbone interact. energy: 3.433
local terms energy: -374.337536
where:
bonds (distance) C4'-P energy: -67.331
bonds (distance) P-C4' energy: -67.431
flat angles C4'-P-C4' energy: -74.056
flat angles P-C4'-P energy: -53.315
tors. eta vs tors. theta energy: -112.205
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: 3, replica: 2
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -1246.279702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.279702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.202733 (E_RNA)
where:
Base-Base interactions energy: -874.190
where: short stacking energy: -350.688
Base-Backbone interact. energy: -0.438
local terms energy: -372.574984
where:
bonds (distance) C4'-P energy: -70.250
bonds (distance) P-C4' energy: -72.548
flat angles C4'-P-C4' energy: -67.810
flat angles P-C4'-P energy: -54.301
tors. eta vs tors. theta energy: -107.666
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: 4, replica: 1
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -1225.347685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.347685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.167503 (E_RNA)
where:
Base-Base interactions energy: -875.955
where: short stacking energy: -360.412
Base-Backbone interact. energy: 0.090
local terms energy: -350.302749
where:
bonds (distance) C4'-P energy: -63.118
bonds (distance) P-C4' energy: -61.824
flat angles C4'-P-C4' energy: -67.775
flat angles P-C4'-P energy: -52.401
tors. eta vs tors. theta energy: -105.185
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: 204
Temperature: 1.100000
Total energy: -1227.643967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.643967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.544025 (E_RNA)
where:
Base-Base interactions energy: -858.851
where: short stacking energy: -358.914
Base-Backbone interact. energy: -0.692
local terms energy: -369.000324
where:
bonds (distance) C4'-P energy: -72.772
bonds (distance) P-C4' energy: -65.721
flat angles C4'-P-C4' energy: -72.305
flat angles P-C4'-P energy: -51.643
tors. eta vs tors. theta energy: -106.559
Dist. restrs. and SS energy: 0.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -1161.106808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.106808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.955669 (E_RNA)
where:
Base-Base interactions energy: -831.530
where: short stacking energy: -332.679
Base-Backbone interact. energy: -1.671
local terms energy: -329.755410
where:
bonds (distance) C4'-P energy: -54.422
bonds (distance) P-C4' energy: -60.917
flat angles C4'-P-C4' energy: -70.566
flat angles P-C4'-P energy: -45.203
tors. eta vs tors. theta energy: -98.648
Dist. restrs. and SS energy: 1.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -1058.927063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.927063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.211843 (E_RNA)
where:
Base-Base interactions energy: -749.496
where: short stacking energy: -315.351
Base-Backbone interact. energy: -0.092
local terms energy: -318.624005
where:
bonds (distance) C4'-P energy: -58.198
bonds (distance) P-C4' energy: -50.585
flat angles C4'-P-C4' energy: -61.748
flat angles P-C4'-P energy: -49.432
tors. eta vs tors. theta energy: -98.661
Dist. restrs. and SS energy: 9.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -1028.567544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.567544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.919343 (E_RNA)
where:
Base-Base interactions energy: -735.741
where: short stacking energy: -287.070
Base-Backbone interact. energy: -0.253
local terms energy: -295.926164
where:
bonds (distance) C4'-P energy: -49.821
bonds (distance) P-C4' energy: -61.178
flat angles C4'-P-C4' energy: -63.337
flat angles P-C4'-P energy: -45.815
tors. eta vs tors. theta energy: -75.775
Dist. restrs. and SS energy: 3.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -1013.127623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.127623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.723140 (E_RNA)
where:
Base-Base interactions energy: -709.666
where: short stacking energy: -287.012
Base-Backbone interact. energy: -0.500
local terms energy: -307.556824
where:
bonds (distance) C4'-P energy: -37.679
bonds (distance) P-C4' energy: -70.261
flat angles C4'-P-C4' energy: -63.481
flat angles P-C4'-P energy: -47.618
tors. eta vs tors. theta energy: -88.517
Dist. restrs. and SS energy: 4.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -949.567406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.567406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.083308 (E_RNA)
where:
Base-Base interactions energy: -698.876
where: short stacking energy: -270.854
Base-Backbone interact. energy: 1.829
local terms energy: -263.036573
where:
bonds (distance) C4'-P energy: -53.183
bonds (distance) P-C4' energy: -46.245
flat angles C4'-P-C4' energy: -52.103
flat angles P-C4'-P energy: -38.849
tors. eta vs tors. theta energy: -72.657
Dist. restrs. and SS energy: 10.516 (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: 8
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -1303.854703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.854703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.653812 (E_RNA)
where:
Base-Base interactions energy: -924.000
where: short stacking energy: -379.428
Base-Backbone interact. energy: -1.161
local terms energy: -379.493066
where:
bonds (distance) C4'-P energy: -60.554
bonds (distance) P-C4' energy: -64.268
flat angles C4'-P-C4' energy: -85.729
flat angles P-C4'-P energy: -55.423
tors. eta vs tors. theta energy: -113.519
Dist. restrs. and SS energy: 0.799 (S_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: -1273.275988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.275988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.309776 (E_RNA)
where:
Base-Base interactions energy: -894.530
where: short stacking energy: -377.931
Base-Backbone interact. energy: -0.136
local terms energy: -379.643947
where:
bonds (distance) C4'-P energy: -60.449
bonds (distance) P-C4' energy: -71.838
flat angles C4'-P-C4' energy: -71.451
flat angles P-C4'-P energy: -57.534
tors. eta vs tors. theta energy: -118.372
Dist. restrs. and SS energy: 1.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -1229.543572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.543572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.150297 (E_RNA)
where:
Base-Base interactions energy: -862.789
where: short stacking energy: -347.441
Base-Backbone interact. energy: -0.727
local terms energy: -366.634008
where:
bonds (distance) C4'-P energy: -64.458
bonds (distance) P-C4' energy: -59.405
flat angles C4'-P-C4' energy: -78.649
flat angles P-C4'-P energy: -55.806
tors. eta vs tors. theta energy: -108.315
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: 4, replica: 1
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -1234.231029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.231029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.748291 (E_RNA)
where:
Base-Base interactions energy: -876.391
where: short stacking energy: -354.089
Base-Backbone interact. energy: -1.082
local terms energy: -358.275721
where:
bonds (distance) C4'-P energy: -63.661
bonds (distance) P-C4' energy: -61.641
flat angles C4'-P-C4' energy: -67.792
flat angles P-C4'-P energy: -49.321
tors. eta vs tors. theta energy: -115.860
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: 5, replica: 7
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -1212.116696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.116696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.425552 (E_RNA)
where:
Base-Base interactions energy: -860.739
where: short stacking energy: -337.941
Base-Backbone interact. energy: -0.365
local terms energy: -351.321408
where:
bonds (distance) C4'-P energy: -48.950
bonds (distance) P-C4' energy: -74.147
flat angles C4'-P-C4' energy: -73.750
flat angles P-C4'-P energy: -45.814
tors. eta vs tors. theta energy: -108.660
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: 6, replica: 6
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -1147.122354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.122354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.243704 (E_RNA)
where:
Base-Base interactions energy: -817.585
where: short stacking energy: -325.010
Base-Backbone interact. energy: 0.677
local terms energy: -334.335623
where:
bonds (distance) C4'-P energy: -66.215
bonds (distance) P-C4' energy: -63.079
flat angles C4'-P-C4' energy: -64.669
flat angles P-C4'-P energy: -46.548
tors. eta vs tors. theta energy: -93.825
Dist. restrs. and SS energy: 4.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -1040.291039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.291039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.004483 (E_RNA)
where:
Base-Base interactions energy: -735.082
where: short stacking energy: -307.278
Base-Backbone interact. energy: -0.501
local terms energy: -309.421030
where:
bonds (distance) C4'-P energy: -50.071
bonds (distance) P-C4' energy: -64.220
flat angles C4'-P-C4' energy: -65.714
flat angles P-C4'-P energy: -43.631
tors. eta vs tors. theta energy: -85.786
Dist. restrs. and SS energy: 4.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -1007.794031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.794031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.328647 (E_RNA)
where:
Base-Base interactions energy: -727.378
where: short stacking energy: -284.594
Base-Backbone interact. energy: -1.521
local terms energy: -285.430012
where:
bonds (distance) C4'-P energy: -61.702
bonds (distance) P-C4' energy: -50.397
flat angles C4'-P-C4' energy: -57.524
flat angles P-C4'-P energy: -43.348
tors. eta vs tors. theta energy: -72.460
Dist. restrs. and SS energy: 6.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -1000.635577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.635577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.483203 (E_RNA)
where:
Base-Base interactions energy: -708.409
where: short stacking energy: -275.659
Base-Backbone interact. energy: -1.794
local terms energy: -296.280323
where:
bonds (distance) C4'-P energy: -42.346
bonds (distance) P-C4' energy: -64.274
flat angles C4'-P-C4' energy: -74.209
flat angles P-C4'-P energy: -38.180
tors. eta vs tors. theta energy: -77.272
Dist. restrs. and SS energy: 5.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -959.577631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.577631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.029703 (E_RNA)
where:
Base-Base interactions energy: -700.083
where: short stacking energy: -250.735
Base-Backbone interact. energy: -0.052
local terms energy: -262.893982
where:
bonds (distance) C4'-P energy: -51.040
bonds (distance) P-C4' energy: -48.972
flat angles C4'-P-C4' energy: -57.297
flat angles P-C4'-P energy: -35.917
tors. eta vs tors. theta energy: -69.668
Dist. restrs. and SS energy: 3.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -1308.785262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.785262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.542867 (E_RNA)
where:
Base-Base interactions energy: -922.234
where: short stacking energy: -388.995
Base-Backbone interact. energy: -0.699
local terms energy: -386.609429
where:
bonds (distance) C4'-P energy: -64.276
bonds (distance) P-C4' energy: -74.856
flat angles C4'-P-C4' energy: -80.651
flat angles P-C4'-P energy: -48.052
tors. eta vs tors. theta energy: -118.774
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: 2, replica: 5
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -1248.175601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.175601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.841724 (E_RNA)
where:
Base-Base interactions energy: -891.450
where: short stacking energy: -358.658
Base-Backbone interact. energy: -0.975
local terms energy: -356.416785
where:
bonds (distance) C4'-P energy: -56.062
bonds (distance) P-C4' energy: -64.524
flat angles C4'-P-C4' energy: -75.512
flat angles P-C4'-P energy: -52.577
tors. eta vs tors. theta energy: -107.742
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: 3, replica: 1
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -1239.481085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.481085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.968599 (E_RNA)
where:
Base-Base interactions energy: -882.964
where: short stacking energy: -368.360
Base-Backbone interact. energy: -0.826
local terms energy: -357.179046
where:
bonds (distance) C4'-P energy: -64.465
bonds (distance) P-C4' energy: -53.801
flat angles C4'-P-C4' energy: -75.599
flat angles P-C4'-P energy: -52.883
tors. eta vs tors. theta energy: -110.431
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: 4, replica: 2
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -1222.970524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.970524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.665596 (E_RNA)
where:
Base-Base interactions energy: -862.039
where: short stacking energy: -356.618
Base-Backbone interact. energy: -0.293
local terms energy: -361.334257
where:
bonds (distance) C4'-P energy: -66.855
bonds (distance) P-C4' energy: -60.100
flat angles C4'-P-C4' energy: -74.840
flat angles P-C4'-P energy: -50.520
tors. eta vs tors. theta energy: -109.020
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: 5, replica: 7
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -1204.163620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.163620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.924688 (E_RNA)
where:
Base-Base interactions energy: -849.337
where: short stacking energy: -341.104
Base-Backbone interact. energy: 1.507
local terms energy: -357.095097
where:
bonds (distance) C4'-P energy: -61.420
bonds (distance) P-C4' energy: -67.477
flat angles C4'-P-C4' energy: -79.435
flat angles P-C4'-P energy: -47.269
tors. eta vs tors. theta energy: -101.493
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: 6, replica: 6
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -1107.598201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.598201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.196667 (E_RNA)
where:
Base-Base interactions energy: -782.055
where: short stacking energy: -311.604
Base-Backbone interact. energy: -2.572
local terms energy: -327.569399
where:
bonds (distance) C4'-P energy: -66.975
bonds (distance) P-C4' energy: -60.994
flat angles C4'-P-C4' energy: -69.454
flat angles P-C4'-P energy: -43.692
tors. eta vs tors. theta energy: -86.455
Dist. restrs. and SS energy: 4.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -1028.665506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.665506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.048495 (E_RNA)
where:
Base-Base interactions energy: -741.438
where: short stacking energy: -296.948
Base-Backbone interact. energy: -0.594
local terms energy: -294.016342
where:
bonds (distance) C4'-P energy: -49.664
bonds (distance) P-C4' energy: -52.158
flat angles C4'-P-C4' energy: -68.303
flat angles P-C4'-P energy: -46.567
tors. eta vs tors. theta energy: -77.323
Dist. restrs. and SS energy: 7.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -1053.260267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.260267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.018812 (E_RNA)
where:
Base-Base interactions energy: -752.148
where: short stacking energy: -284.433
Base-Backbone interact. energy: -1.742
local terms energy: -308.128197
where:
bonds (distance) C4'-P energy: -59.335
bonds (distance) P-C4' energy: -63.151
flat angles C4'-P-C4' energy: -62.334
flat angles P-C4'-P energy: -45.207
tors. eta vs tors. theta energy: -78.101
Dist. restrs. and SS energy: 8.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -982.272635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.272635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.166422 (E_RNA)
where:
Base-Base interactions energy: -715.233
where: short stacking energy: -272.675
Base-Backbone interact. energy: -2.391
local terms energy: -271.542575
where:
bonds (distance) C4'-P energy: -49.447
bonds (distance) P-C4' energy: -47.891
flat angles C4'-P-C4' energy: -60.559
flat angles P-C4'-P energy: -36.190
tors. eta vs tors. theta energy: -77.457
Dist. restrs. and SS energy: 6.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -958.566766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.566766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.460799 (E_RNA)
where:
Base-Base interactions energy: -686.512
where: short stacking energy: -257.246
Base-Backbone interact. energy: -0.213
local terms energy: -276.735790
where:
bonds (distance) C4'-P energy: -47.856
bonds (distance) P-C4' energy: -54.825
flat angles C4'-P-C4' energy: -63.112
flat angles P-C4'-P energy: -32.492
tors. eta vs tors. theta energy: -78.451
Dist. restrs. and SS energy: 4.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -1299.324623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.324623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.512565 (E_RNA)
where:
Base-Base interactions energy: -911.476
where: short stacking energy: -383.291
Base-Backbone interact. energy: -0.993
local terms energy: -387.043192
where:
bonds (distance) C4'-P energy: -72.392
bonds (distance) P-C4' energy: -62.541
flat angles C4'-P-C4' energy: -81.525
flat angles P-C4'-P energy: -50.072
tors. eta vs tors. theta energy: -120.513
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: 2, replica: 5
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -1270.395750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.395750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.073154 (E_RNA)
where:
Base-Base interactions energy: -907.499
where: short stacking energy: -373.544
Base-Backbone interact. energy: -0.431
local terms energy: -363.143102
where:
bonds (distance) C4'-P energy: -65.062
bonds (distance) P-C4' energy: -63.764
flat angles C4'-P-C4' energy: -77.964
flat angles P-C4'-P energy: -43.738
tors. eta vs tors. theta energy: -112.615
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: 3, replica: 1
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -1240.138541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.138541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.871369 (E_RNA)
where:
Base-Base interactions energy: -906.354
where: short stacking energy: -382.110
Base-Backbone interact. energy: -0.685
local terms energy: -333.831834
where:
bonds (distance) C4'-P energy: -57.595
bonds (distance) P-C4' energy: -41.082
flat angles C4'-P-C4' energy: -80.117
flat angles P-C4'-P energy: -42.067
tors. eta vs tors. theta energy: -112.971
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: 4, replica: 7
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -1235.407080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.407080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.273942 (E_RNA)
where:
Base-Base interactions energy: -885.953
where: short stacking energy: -360.574
Base-Backbone interact. energy: -0.308
local terms energy: -350.013193
where:
bonds (distance) C4'-P energy: -61.993
bonds (distance) P-C4' energy: -65.716
flat angles C4'-P-C4' energy: -72.449
flat angles P-C4'-P energy: -41.476
tors. eta vs tors. theta energy: -108.379
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: 5, replica: 2
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -1206.651068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.651068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.555256 (E_RNA)
where:
Base-Base interactions energy: -861.379
where: short stacking energy: -349.500
Base-Backbone interact. energy: -0.542
local terms energy: -345.634556
where:
bonds (distance) C4'-P energy: -43.816
bonds (distance) P-C4' energy: -58.941
flat angles C4'-P-C4' energy: -76.585
flat angles P-C4'-P energy: -60.143
tors. eta vs tors. theta energy: -106.149
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: 6, replica: 6
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -1107.492784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.492784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.502660 (E_RNA)
where:
Base-Base interactions energy: -794.456
where: short stacking energy: -320.178
Base-Backbone interact. energy: -0.235
local terms energy: -315.540706
where:
bonds (distance) C4'-P energy: -49.855
bonds (distance) P-C4' energy: -55.948
flat angles C4'-P-C4' energy: -65.662
flat angles P-C4'-P energy: -48.801
tors. eta vs tors. theta energy: -95.275
Dist. restrs. and SS energy: 2.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -993.814171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.814171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.666377 (E_RNA)
where:
Base-Base interactions energy: -698.248
where: short stacking energy: -274.304
Base-Backbone interact. energy: -0.545
local terms energy: -301.873850
where:
bonds (distance) C4'-P energy: -51.098
bonds (distance) P-C4' energy: -69.422
flat angles C4'-P-C4' energy: -62.691
flat angles P-C4'-P energy: -45.805
tors. eta vs tors. theta energy: -72.858
Dist. restrs. and SS energy: 6.852 (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: 3
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -1035.297082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.297082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.710801 (E_RNA)
where:
Base-Base interactions energy: -730.763
where: short stacking energy: -290.795
Base-Backbone interact. energy: 0.185
local terms energy: -310.132217
where:
bonds (distance) C4'-P energy: -48.649
bonds (distance) P-C4' energy: -56.381
flat angles C4'-P-C4' energy: -66.179
flat angles P-C4'-P energy: -56.026
tors. eta vs tors. theta energy: -82.898
Dist. restrs. and SS energy: 5.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -950.783017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.783017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.622273 (E_RNA)
where:
Base-Base interactions energy: -687.705
where: short stacking energy: -251.501
Base-Backbone interact. energy: -0.745
local terms energy: -267.172603
where:
bonds (distance) C4'-P energy: -50.489
bonds (distance) P-C4' energy: -49.425
flat angles C4'-P-C4' energy: -64.805
flat angles P-C4'-P energy: -34.736
tors. eta vs tors. theta energy: -67.718
Dist. restrs. and SS energy: 4.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -949.501665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.501665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.972025 (E_RNA)
where:
Base-Base interactions energy: -704.073
where: short stacking energy: -255.877
Base-Backbone interact. energy: -1.300
local terms energy: -248.598539
where:
bonds (distance) C4'-P energy: -40.642
bonds (distance) P-C4' energy: -51.035
flat angles C4'-P-C4' energy: -60.812
flat angles P-C4'-P energy: -32.060
tors. eta vs tors. theta energy: -64.050
Dist. restrs. and SS energy: 4.470 (S_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: 208
Temperature: 0.900000
Total energy: -1293.036288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.036288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.554898 (E_RNA)
where:
Base-Base interactions energy: -910.851
where: short stacking energy: -363.214
Base-Backbone interact. energy: -0.394
local terms energy: -382.310045
where:
bonds (distance) C4'-P energy: -60.225
bonds (distance) P-C4' energy: -68.881
flat angles C4'-P-C4' energy: -81.482
flat angles P-C4'-P energy: -56.694
tors. eta vs tors. theta energy: -115.028
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: 2, replica: 5
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -1268.511164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.511164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.830824 (E_RNA)
where:
Base-Base interactions energy: -891.335
where: short stacking energy: -378.180
Base-Backbone interact. energy: 1.243
local terms energy: -379.738483
where:
bonds (distance) C4'-P energy: -72.835
bonds (distance) P-C4' energy: -64.372
flat angles C4'-P-C4' energy: -73.454
flat angles P-C4'-P energy: -52.922
tors. eta vs tors. theta energy: -116.156
Dist. restrs. and SS energy: 1.320 (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: 1
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -1252.734132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.734132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.331049 (E_RNA)
where:
Base-Base interactions energy: -901.323
where: short stacking energy: -370.468
Base-Backbone interact. energy: 1.001
local terms energy: -353.009503
where:
bonds (distance) C4'-P energy: -63.637
bonds (distance) P-C4' energy: -58.977
flat angles C4'-P-C4' energy: -73.077
flat angles P-C4'-P energy: -48.475
tors. eta vs tors. theta energy: -108.844
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: 4, replica: 7
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -1230.628954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.628954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.892458 (E_RNA)
where:
Base-Base interactions energy: -860.943
where: short stacking energy: -362.408
Base-Backbone interact. energy: -1.806
local terms energy: -369.143291
where:
bonds (distance) C4'-P energy: -60.995
bonds (distance) P-C4' energy: -66.092
flat angles C4'-P-C4' energy: -79.666
flat angles P-C4'-P energy: -49.911
tors. eta vs tors. theta energy: -112.479
Dist. restrs. and SS energy: 1.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -1167.318529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.318529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.213591 (E_RNA)
where:
Base-Base interactions energy: -843.861
where: short stacking energy: -340.509
Base-Backbone interact. energy: -1.162
local terms energy: -323.191112
where:
bonds (distance) C4'-P energy: -52.161
bonds (distance) P-C4' energy: -52.142
flat angles C4'-P-C4' energy: -74.965
flat angles P-C4'-P energy: -51.858
tors. eta vs tors. theta energy: -92.065
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: 6, replica: 6
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -1143.310548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.310548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.939649 (E_RNA)
where:
Base-Base interactions energy: -813.103
where: short stacking energy: -324.336
Base-Backbone interact. energy: -0.531
local terms energy: -330.305210
where:
bonds (distance) C4'-P energy: -62.274
bonds (distance) P-C4' energy: -66.186
flat angles C4'-P-C4' energy: -67.656
flat angles P-C4'-P energy: -42.434
tors. eta vs tors. theta energy: -91.755
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: 208
Temperature: 1.200000
Total energy: -1044.652766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.652766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.821389 (E_RNA)
where:
Base-Base interactions energy: -744.993
where: short stacking energy: -284.004
Base-Backbone interact. energy: -0.963
local terms energy: -304.865060
where:
bonds (distance) C4'-P energy: -63.980
bonds (distance) P-C4' energy: -48.710
flat angles C4'-P-C4' energy: -68.218
flat angles P-C4'-P energy: -46.513
tors. eta vs tors. theta energy: -77.444
Dist. restrs. and SS energy: 6.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -998.028262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.028262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.767009 (E_RNA)
where:
Base-Base interactions energy: -712.866
where: short stacking energy: -276.597
Base-Backbone interact. energy: -0.276
local terms energy: -292.624830
where:
bonds (distance) C4'-P energy: -51.413
bonds (distance) P-C4' energy: -45.547
flat angles C4'-P-C4' energy: -67.687
flat angles P-C4'-P energy: -52.629
tors. eta vs tors. theta energy: -75.348
Dist. restrs. and SS energy: 7.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -944.939775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.939775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.219012 (E_RNA)
where:
Base-Base interactions energy: -662.242
where: short stacking energy: -249.695
Base-Backbone interact. energy: 1.080
local terms energy: -293.056836
where:
bonds (distance) C4'-P energy: -61.090
bonds (distance) P-C4' energy: -62.771
flat angles C4'-P-C4' energy: -67.045
flat angles P-C4'-P energy: -33.965
tors. eta vs tors. theta energy: -68.185
Dist. restrs. and SS energy: 9.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -910.827060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.827060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.204427 (E_RNA)
where:
Base-Base interactions energy: -638.003
where: short stacking energy: -257.050
Base-Backbone interact. energy: -2.240
local terms energy: -278.961323
where:
bonds (distance) C4'-P energy: -48.617
bonds (distance) P-C4' energy: -56.880
flat angles C4'-P-C4' energy: -69.415
flat angles P-C4'-P energy: -36.568
tors. eta vs tors. theta energy: -67.481
Dist. restrs. and SS energy: 8.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -1283.584410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.584410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.674876 (E_RNA)
where:
Base-Base interactions energy: -899.116
where: short stacking energy: -362.405
Base-Backbone interact. energy: -0.803
local terms energy: -384.755665
where:
bonds (distance) C4'-P energy: -69.851
bonds (distance) P-C4' energy: -73.929
flat angles C4'-P-C4' energy: -71.061
flat angles P-C4'-P energy: -56.647
tors. eta vs tors. theta energy: -113.267
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: 2, replica: 1
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -1266.209731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.209731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.252940 (E_RNA)
where:
Base-Base interactions energy: -886.900
where: short stacking energy: -362.776
Base-Backbone interact. energy: -0.330
local terms energy: -380.022723
where:
bonds (distance) C4'-P energy: -68.306
bonds (distance) P-C4' energy: -67.847
flat angles C4'-P-C4' energy: -71.872
flat angles P-C4'-P energy: -59.100
tors. eta vs tors. theta energy: -112.897
Dist. restrs. and SS energy: 1.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -1252.919281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.919281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.429158 (E_RNA)
where:
Base-Base interactions energy: -872.137
where: short stacking energy: -360.139
Base-Backbone interact. energy: -0.908
local terms energy: -382.384928
where:
bonds (distance) C4'-P energy: -60.773
bonds (distance) P-C4' energy: -63.612
flat angles C4'-P-C4' energy: -82.591
flat angles P-C4'-P energy: -55.689
tors. eta vs tors. theta energy: -119.720
Dist. restrs. and SS energy: 2.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -1244.142888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.142888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.065726 (E_RNA)
where:
Base-Base interactions energy: -876.796
where: short stacking energy: -355.772
Base-Backbone interact. energy: -0.711
local terms energy: -367.558419
where:
bonds (distance) C4'-P energy: -60.510
bonds (distance) P-C4' energy: -62.578
flat angles C4'-P-C4' energy: -82.017
flat angles P-C4'-P energy: -50.215
tors. eta vs tors. theta energy: -112.238
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: 5, replica: 2
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -1188.301095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.301095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.219052 (E_RNA)
where:
Base-Base interactions energy: -860.224
where: short stacking energy: -344.940
Base-Backbone interact. energy: -0.223
local terms energy: -328.771377
where:
bonds (distance) C4'-P energy: -59.673
bonds (distance) P-C4' energy: -57.196
flat angles C4'-P-C4' energy: -71.958
flat angles P-C4'-P energy: -42.726
tors. eta vs tors. theta energy: -97.217
Dist. restrs. and SS energy: 0.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -1048.678089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.678089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.294033 (E_RNA)
where:
Base-Base interactions energy: -746.868
where: short stacking energy: -297.707
Base-Backbone interact. energy: -1.513
local terms energy: -306.913225
where:
bonds (distance) C4'-P energy: -53.727
bonds (distance) P-C4' energy: -62.773
flat angles C4'-P-C4' energy: -66.520
flat angles P-C4'-P energy: -39.880
tors. eta vs tors. theta energy: -84.013
Dist. restrs. and SS energy: 6.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -1070.043362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.043362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.271205 (E_RNA)
where:
Base-Base interactions energy: -766.905
where: short stacking energy: -296.456
Base-Backbone interact. energy: -1.404
local terms energy: -304.962260
where:
bonds (distance) C4'-P energy: -57.366
bonds (distance) P-C4' energy: -47.956
flat angles C4'-P-C4' energy: -62.523
flat angles P-C4'-P energy: -46.256
tors. eta vs tors. theta energy: -90.860
Dist. restrs. and SS energy: 3.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -975.236253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.236253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.033118 (E_RNA)
where:
Base-Base interactions energy: -700.137
where: short stacking energy: -266.232
Base-Backbone interact. energy: -0.343
local terms energy: -281.553240
where:
bonds (distance) C4'-P energy: -53.461
bonds (distance) P-C4' energy: -65.353
flat angles C4'-P-C4' energy: -48.204
flat angles P-C4'-P energy: -43.671
tors. eta vs tors. theta energy: -70.865
Dist. restrs. and SS energy: 6.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -987.896680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.896680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.804492 (E_RNA)
where:
Base-Base interactions energy: -711.024
where: short stacking energy: -288.547
Base-Backbone interact. energy: -0.393
local terms energy: -282.387823
where:
bonds (distance) C4'-P energy: -47.480
bonds (distance) P-C4' energy: -57.832
flat angles C4'-P-C4' energy: -57.224
flat angles P-C4'-P energy: -46.615
tors. eta vs tors. theta energy: -73.237
Dist. restrs. and SS energy: 5.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -965.537070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.537070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.259604 (E_RNA)
where:
Base-Base interactions energy: -699.047
where: short stacking energy: -264.023
Base-Backbone interact. energy: 0.076
local terms energy: -270.287979
where:
bonds (distance) C4'-P energy: -57.844
bonds (distance) P-C4' energy: -60.626
flat angles C4'-P-C4' energy: -58.586
flat angles P-C4'-P energy: -25.030
tors. eta vs tors. theta energy: -68.201
Dist. restrs. and SS energy: 3.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -1315.576892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.576892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.247260 (E_RNA)
where:
Base-Base interactions energy: -918.998
where: short stacking energy: -379.645
Base-Backbone interact. energy: 0.514
local terms energy: -397.762546
where:
bonds (distance) C4'-P energy: -71.270
bonds (distance) P-C4' energy: -67.060
flat angles C4'-P-C4' energy: -77.667
flat angles P-C4'-P energy: -63.465
tors. eta vs tors. theta energy: -118.299
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: 2, replica: 1
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -1288.224218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.224218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.094233 (E_RNA)
where:
Base-Base interactions energy: -910.227
where: short stacking energy: -382.372
Base-Backbone interact. energy: -0.936
local terms energy: -377.930854
where:
bonds (distance) C4'-P energy: -73.805
bonds (distance) P-C4' energy: -50.035
flat angles C4'-P-C4' energy: -84.054
flat angles P-C4'-P energy: -56.015
tors. eta vs tors. theta energy: -114.021
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 210
Temperature: 1.000000
Total energy: -1255.766239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.766239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.366208 (E_RNA)
where:
Base-Base interactions energy: -872.127
where: short stacking energy: -354.319
Base-Backbone interact. energy: 0.739
local terms energy: -384.978502
where:
bonds (distance) C4'-P energy: -62.185
bonds (distance) P-C4' energy: -75.414
flat angles C4'-P-C4' energy: -83.920
flat angles P-C4'-P energy: -51.535
tors. eta vs tors. theta energy: -111.923
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: 4, replica: 5
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -1226.304754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.304754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.500112 (E_RNA)
where:
Base-Base interactions energy: -869.786
where: short stacking energy: -369.978
Base-Backbone interact. energy: 0.388
local terms energy: -358.101550
where:
bonds (distance) C4'-P energy: -60.375
bonds (distance) P-C4' energy: -66.783
flat angles C4'-P-C4' energy: -71.384
flat angles P-C4'-P energy: -50.689
tors. eta vs tors. theta energy: -108.869
Dist. restrs. and SS energy: 1.195 (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: 2
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -1188.487777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.487777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.174179 (E_RNA)
where:
Base-Base interactions energy: -856.929
where: short stacking energy: -351.091
Base-Backbone interact. energy: -0.157
local terms energy: -332.088621
where:
bonds (distance) C4'-P energy: -58.835
bonds (distance) P-C4' energy: -57.571
flat angles C4'-P-C4' energy: -69.818
flat angles P-C4'-P energy: -41.330
tors. eta vs tors. theta energy: -104.534
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: 6, replica: 3
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -1045.228501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.228501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.421483 (E_RNA)
where:
Base-Base interactions energy: -735.467
where: short stacking energy: -280.555
Base-Backbone interact. energy: 0.220
local terms energy: -316.174166
where:
bonds (distance) C4'-P energy: -63.143
bonds (distance) P-C4' energy: -58.259
flat angles C4'-P-C4' energy: -59.274
flat angles P-C4'-P energy: -45.215
tors. eta vs tors. theta energy: -90.283
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: 7, replica: 6
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -1057.088018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.088018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.366338 (E_RNA)
where:
Base-Base interactions energy: -739.337
where: short stacking energy: -295.819
Base-Backbone interact. energy: -1.858
local terms energy: -319.171515
where:
bonds (distance) C4'-P energy: -64.121
bonds (distance) P-C4' energy: -56.529
flat angles C4'-P-C4' energy: -71.456
flat angles P-C4'-P energy: -45.380
tors. eta vs tors. theta energy: -81.686
Dist. restrs. and SS energy: 3.278 (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: 4
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -963.389559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.389559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.096103 (E_RNA)
where:
Base-Base interactions energy: -678.046
where: short stacking energy: -258.241
Base-Backbone interact. energy: -0.451
local terms energy: -293.599423
where:
bonds (distance) C4'-P energy: -52.841
bonds (distance) P-C4' energy: -68.529
flat angles C4'-P-C4' energy: -58.968
flat angles P-C4'-P energy: -37.656
tors. eta vs tors. theta energy: -75.606
Dist. restrs. and SS energy: 8.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -941.078518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.078518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.225811 (E_RNA)
where:
Base-Base interactions energy: -675.453
where: short stacking energy: -256.420
Base-Backbone interact. energy: -1.303
local terms energy: -274.469799
where:
bonds (distance) C4'-P energy: -52.245
bonds (distance) P-C4' energy: -53.996
flat angles C4'-P-C4' energy: -61.088
flat angles P-C4'-P energy: -34.007
tors. eta vs tors. theta energy: -73.134
Dist. restrs. and SS energy: 10.147 (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: 210
Temperature: 1.350000
Total energy: -954.193042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.193042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.440831 (E_RNA)
where:
Base-Base interactions energy: -701.832
where: short stacking energy: -273.457
Base-Backbone interact. energy: 3.287
local terms energy: -258.895810
where:
bonds (distance) C4'-P energy: -48.003
bonds (distance) P-C4' energy: -54.755
flat angles C4'-P-C4' energy: -52.533
flat angles P-C4'-P energy: -28.259
tors. eta vs tors. theta energy: -75.347
Dist. restrs. and SS energy: 3.248 (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: 8
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -1317.363541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.363541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.034238 (E_RNA)
where:
Base-Base interactions energy: -915.018
where: short stacking energy: -386.377
Base-Backbone interact. energy: -1.332
local terms energy: -401.684545
where:
bonds (distance) C4'-P energy: -68.204
bonds (distance) P-C4' energy: -67.364
flat angles C4'-P-C4' energy: -80.034
flat angles P-C4'-P energy: -62.480
tors. eta vs tors. theta energy: -123.603
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -1260.462140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.462140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.040740 (E_RNA)
where:
Base-Base interactions energy: -888.736
where: short stacking energy: -363.318
Base-Backbone interact. energy: -0.643
local terms energy: -371.661114
where:
bonds (distance) C4'-P energy: -64.918
bonds (distance) P-C4' energy: -64.544
flat angles C4'-P-C4' energy: -74.097
flat angles P-C4'-P energy: -54.516
tors. eta vs tors. theta energy: -113.587
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: 3, replica: 1
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -1265.278407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.278407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.129384 (E_RNA)
where:
Base-Base interactions energy: -890.579
where: short stacking energy: -364.956
Base-Backbone interact. energy: -0.443
local terms energy: -375.106854
where:
bonds (distance) C4'-P energy: -71.276
bonds (distance) P-C4' energy: -67.313
flat angles C4'-P-C4' energy: -73.965
flat angles P-C4'-P energy: -45.702
tors. eta vs tors. theta energy: -116.850
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: 4, replica: 5
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -1225.916497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.916497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.416428 (E_RNA)
where:
Base-Base interactions energy: -859.751
where: short stacking energy: -363.224
Base-Backbone interact. energy: -0.327
local terms energy: -368.238392
where:
bonds (distance) C4'-P energy: -61.672
bonds (distance) P-C4' energy: -66.924
flat angles C4'-P-C4' energy: -76.905
flat angles P-C4'-P energy: -54.332
tors. eta vs tors. theta energy: -108.406
Dist. restrs. and SS energy: 1.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -1204.963380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.963380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.034386 (E_RNA)
where:
Base-Base interactions energy: -863.947
where: short stacking energy: -356.371
Base-Backbone interact. energy: -0.803
local terms energy: -341.285125
where:
bonds (distance) C4'-P energy: -57.538
bonds (distance) P-C4' energy: -61.295
flat angles C4'-P-C4' energy: -66.913
flat angles P-C4'-P energy: -51.067
tors. eta vs tors. theta energy: -104.472
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: 6, replica: 6
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -1100.616750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.616750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.494092 (E_RNA)
where:
Base-Base interactions energy: -777.985
where: short stacking energy: -319.524
Base-Backbone interact. energy: -1.518
local terms energy: -325.991456
where:
bonds (distance) C4'-P energy: -54.420
bonds (distance) P-C4' energy: -68.091
flat angles C4'-P-C4' energy: -65.156
flat angles P-C4'-P energy: -43.988
tors. eta vs tors. theta energy: -94.337
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: 7, replica: 3
=====================================
Write number: 211
Temperature: 1.200000
Total energy: -1043.212736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.212736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.522277 (E_RNA)
where:
Base-Base interactions energy: -744.853
where: short stacking energy: -288.932
Base-Backbone interact. energy: 1.830
local terms energy: -303.499437
where:
bonds (distance) C4'-P energy: -57.976
bonds (distance) P-C4' energy: -60.080
flat angles C4'-P-C4' energy: -54.946
flat angles P-C4'-P energy: -47.698
tors. eta vs tors. theta energy: -82.801
Dist. restrs. and SS energy: 3.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -988.888310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.888310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.213827 (E_RNA)
where:
Base-Base interactions energy: -668.446
where: short stacking energy: -263.334
Base-Backbone interact. energy: 0.046
local terms energy: -327.814537
where:
bonds (distance) C4'-P energy: -62.679
bonds (distance) P-C4' energy: -64.740
flat angles C4'-P-C4' energy: -76.385
flat angles P-C4'-P energy: -43.927
tors. eta vs tors. theta energy: -80.084
Dist. restrs. and SS energy: 7.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -936.462541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.462541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.892316 (E_RNA)
where:
Base-Base interactions energy: -695.282
where: short stacking energy: -267.478
Base-Backbone interact. energy: -0.894
local terms energy: -247.717020
where:
bonds (distance) C4'-P energy: -50.060
bonds (distance) P-C4' energy: -50.473
flat angles C4'-P-C4' energy: -49.387
flat angles P-C4'-P energy: -28.279
tors. eta vs tors. theta energy: -69.518
Dist. restrs. and SS energy: 7.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -984.965554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.965554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.276538 (E_RNA)
where:
Base-Base interactions energy: -718.109
where: short stacking energy: -268.272
Base-Backbone interact. energy: -0.981
local terms energy: -269.186659
where:
bonds (distance) C4'-P energy: -41.330
bonds (distance) P-C4' energy: -49.154
flat angles C4'-P-C4' energy: -57.792
flat angles P-C4'-P energy: -44.592
tors. eta vs tors. theta energy: -76.319
Dist. restrs. and SS energy: 3.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -1320.621854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.621854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.956687 (E_RNA)
where:
Base-Base interactions energy: -928.741
where: short stacking energy: -385.006
Base-Backbone interact. energy: -0.623
local terms energy: -392.592706
where:
bonds (distance) C4'-P energy: -64.086
bonds (distance) P-C4' energy: -70.044
flat angles C4'-P-C4' energy: -85.659
flat angles P-C4'-P energy: -57.868
tors. eta vs tors. theta energy: -114.935
Dist. restrs. and SS energy: 1.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -1274.551137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.551137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.720288 (E_RNA)
where:
Base-Base interactions energy: -898.163
where: short stacking energy: -381.806
Base-Backbone interact. energy: -0.290
local terms energy: -377.267664
where:
bonds (distance) C4'-P energy: -63.549
bonds (distance) P-C4' energy: -74.412
flat angles C4'-P-C4' energy: -76.299
flat angles P-C4'-P energy: -44.007
tors. eta vs tors. theta energy: -119.000
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: 3, replica: 1
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -1247.289398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.289398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.237509 (E_RNA)
where:
Base-Base interactions energy: -887.425
where: short stacking energy: -363.997
Base-Backbone interact. energy: -1.731
local terms energy: -359.081846
where:
bonds (distance) C4'-P energy: -59.970
bonds (distance) P-C4' energy: -56.926
flat angles C4'-P-C4' energy: -75.472
flat angles P-C4'-P energy: -58.122
tors. eta vs tors. theta energy: -108.592
Dist. restrs. and SS energy: 0.948 (S_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: -1218.916980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.916980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.691557 (E_RNA)
where:
Base-Base interactions energy: -867.492
where: short stacking energy: -356.397
Base-Backbone interact. energy: -0.330
local terms energy: -351.870051
where:
bonds (distance) C4'-P energy: -59.798
bonds (distance) P-C4' energy: -69.937
flat angles C4'-P-C4' energy: -70.074
flat angles P-C4'-P energy: -45.740
tors. eta vs tors. theta energy: -106.321
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: 5, replica: 2
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -1177.913175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.913175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.110477 (E_RNA)
where:
Base-Base interactions energy: -848.169
where: short stacking energy: -347.815
Base-Backbone interact. energy: -0.103
local terms energy: -330.839090
where:
bonds (distance) C4'-P energy: -51.041
bonds (distance) P-C4' energy: -60.611
flat angles C4'-P-C4' energy: -66.695
flat angles P-C4'-P energy: -47.269
tors. eta vs tors. theta energy: -105.224
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: 6
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -1090.872702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.872702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.767799 (E_RNA)
where:
Base-Base interactions energy: -784.468
where: short stacking energy: -304.348
Base-Backbone interact. energy: 2.013
local terms energy: -314.816599
where:
bonds (distance) C4'-P energy: -47.816
bonds (distance) P-C4' energy: -66.011
flat angles C4'-P-C4' energy: -68.376
flat angles P-C4'-P energy: -44.467
tors. eta vs tors. theta energy: -88.147
Dist. restrs. and SS energy: 5.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -1020.643765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.643765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.523596 (E_RNA)
where:
Base-Base interactions energy: -733.486
where: short stacking energy: -283.392
Base-Backbone interact. energy: -0.620
local terms energy: -288.417295
where:
bonds (distance) C4'-P energy: -60.642
bonds (distance) P-C4' energy: -49.191
flat angles C4'-P-C4' energy: -63.940
flat angles P-C4'-P energy: -40.632
tors. eta vs tors. theta energy: -74.012
Dist. restrs. and SS energy: 1.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -1008.925331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.925331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.841260 (E_RNA)
where:
Base-Base interactions energy: -738.089
where: short stacking energy: -283.391
Base-Backbone interact. energy: 4.043
local terms energy: -279.795028
where:
bonds (distance) C4'-P energy: -53.990
bonds (distance) P-C4' energy: -54.131
flat angles C4'-P-C4' energy: -60.283
flat angles P-C4'-P energy: -29.860
tors. eta vs tors. theta energy: -81.531
Dist. restrs. and SS energy: 4.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -966.216794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.216794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.997644 (E_RNA)
where:
Base-Base interactions energy: -694.110
where: short stacking energy: -254.893
Base-Backbone interact. energy: -2.801
local terms energy: -272.086965
where:
bonds (distance) C4'-P energy: -63.255
bonds (distance) P-C4' energy: -43.131
flat angles C4'-P-C4' energy: -64.089
flat angles P-C4'-P energy: -36.348
tors. eta vs tors. theta energy: -65.263
Dist. restrs. and SS energy: 2.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -957.379142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.379142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.950834 (E_RNA)
where:
Base-Base interactions energy: -689.544
where: short stacking energy: -274.590
Base-Backbone interact. energy: -1.333
local terms energy: -272.073923
where:
bonds (distance) C4'-P energy: -59.546
bonds (distance) P-C4' energy: -47.074
flat angles C4'-P-C4' energy: -55.265
flat angles P-C4'-P energy: -37.562
tors. eta vs tors. theta energy: -72.626
Dist. restrs. and SS energy: 5.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -1326.427215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.427215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.997802 (E_RNA)
where:
Base-Base interactions energy: -924.410
where: short stacking energy: -367.075
Base-Backbone interact. energy: -0.985
local terms energy: -401.602620
where:
bonds (distance) C4'-P energy: -73.365
bonds (distance) P-C4' energy: -72.855
flat angles C4'-P-C4' energy: -81.233
flat angles P-C4'-P energy: -57.032
tors. eta vs tors. theta energy: -117.117
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: 2, replica: 7
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -1250.574680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.574680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.397167 (E_RNA)
where:
Base-Base interactions energy: -876.381
where: short stacking energy: -359.711
Base-Backbone interact. energy: -0.337
local terms energy: -374.678934
where:
bonds (distance) C4'-P energy: -58.302
bonds (distance) P-C4' energy: -67.144
flat angles C4'-P-C4' energy: -76.496
flat angles P-C4'-P energy: -58.430
tors. eta vs tors. theta energy: -114.308
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: 3, replica: 1
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -1245.249405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.249405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.528309 (E_RNA)
where:
Base-Base interactions energy: -885.149
where: short stacking energy: -356.721
Base-Backbone interact. energy: 0.620
local terms energy: -361.999067
where:
bonds (distance) C4'-P energy: -66.076
bonds (distance) P-C4' energy: -61.741
flat angles C4'-P-C4' energy: -74.124
flat angles P-C4'-P energy: -53.847
tors. eta vs tors. theta energy: -106.211
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: 4, replica: 5
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -1223.319585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.319585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.847267 (E_RNA)
where:
Base-Base interactions energy: -864.611
where: short stacking energy: -359.407
Base-Backbone interact. energy: 0.031
local terms energy: -359.267184
where:
bonds (distance) C4'-P energy: -66.040
bonds (distance) P-C4' energy: -55.192
flat angles C4'-P-C4' energy: -75.707
flat angles P-C4'-P energy: -50.518
tors. eta vs tors. theta energy: -111.810
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -1204.456808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.456808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.346631 (E_RNA)
where:
Base-Base interactions energy: -855.844
where: short stacking energy: -344.884
Base-Backbone interact. energy: -0.262
local terms energy: -350.240201
where:
bonds (distance) C4'-P energy: -56.758
bonds (distance) P-C4' energy: -60.740
flat angles C4'-P-C4' energy: -73.662
flat angles P-C4'-P energy: -52.615
tors. eta vs tors. theta energy: -106.466
Dist. restrs. and SS energy: 1.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -1033.297288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.297288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.286907 (E_RNA)
where:
Base-Base interactions energy: -726.548
where: short stacking energy: -283.864
Base-Backbone interact. energy: 0.199
local terms energy: -313.938564
where:
bonds (distance) C4'-P energy: -57.413
bonds (distance) P-C4' energy: -65.156
flat angles C4'-P-C4' energy: -66.893
flat angles P-C4'-P energy: -48.160
tors. eta vs tors. theta energy: -76.316
Dist. restrs. and SS energy: 6.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -1043.986876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.986876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.895205 (E_RNA)
where:
Base-Base interactions energy: -741.510
where: short stacking energy: -291.563
Base-Backbone interact. energy: 0.101
local terms energy: -304.485687
where:
bonds (distance) C4'-P energy: -44.979
bonds (distance) P-C4' energy: -62.611
flat angles C4'-P-C4' energy: -69.967
flat angles P-C4'-P energy: -46.860
tors. eta vs tors. theta energy: -80.068
Dist. restrs. and SS energy: 1.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -1020.871304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.871304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.603182 (E_RNA)
where:
Base-Base interactions energy: -729.969
where: short stacking energy: -283.084
Base-Backbone interact. energy: 0.180
local terms energy: -293.813929
where:
bonds (distance) C4'-P energy: -51.492
bonds (distance) P-C4' energy: -60.005
flat angles C4'-P-C4' energy: -65.990
flat angles P-C4'-P energy: -34.149
tors. eta vs tors. theta energy: -82.178
Dist. restrs. and SS energy: 2.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -992.358425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.358425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.695854 (E_RNA)
where:
Base-Base interactions energy: -716.883
where: short stacking energy: -271.655
Base-Backbone interact. energy: -0.568
local terms energy: -281.245372
where:
bonds (distance) C4'-P energy: -49.036
bonds (distance) P-C4' energy: -60.134
flat angles C4'-P-C4' energy: -66.165
flat angles P-C4'-P energy: -37.424
tors. eta vs tors. theta energy: -68.487
Dist. restrs. and SS energy: 6.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -983.812364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.812364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.297550 (E_RNA)
where:
Base-Base interactions energy: -704.514
where: short stacking energy: -266.484
Base-Backbone interact. energy: -1.421
local terms energy: -281.362014
where:
bonds (distance) C4'-P energy: -61.955
bonds (distance) P-C4' energy: -60.028
flat angles C4'-P-C4' energy: -53.015
flat angles P-C4'-P energy: -34.134
tors. eta vs tors. theta energy: -72.231
Dist. restrs. and SS energy: 3.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -1339.682381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.682381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.021742 (E_RNA)
where:
Base-Base interactions energy: -944.085
where: short stacking energy: -393.224
Base-Backbone interact. energy: 1.511
local terms energy: -397.448567
where:
bonds (distance) C4'-P energy: -66.144
bonds (distance) P-C4' energy: -69.017
flat angles C4'-P-C4' energy: -83.622
flat angles P-C4'-P energy: -61.446
tors. eta vs tors. theta energy: -117.219
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: 2, replica: 7
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -1282.627026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.627026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.522246 (E_RNA)
where:
Base-Base interactions energy: -905.848
where: short stacking energy: -376.264
Base-Backbone interact. energy: -0.262
local terms energy: -377.412272
where:
bonds (distance) C4'-P energy: -54.949
bonds (distance) P-C4' energy: -73.381
flat angles C4'-P-C4' energy: -76.223
flat angles P-C4'-P energy: -59.256
tors. eta vs tors. theta energy: -113.602
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: 3, replica: 5
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -1285.863703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.863703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.685697 (E_RNA)
where:
Base-Base interactions energy: -899.949
where: short stacking energy: -368.582
Base-Backbone interact. energy: -0.464
local terms energy: -386.272207
where:
bonds (distance) C4'-P energy: -67.551
bonds (distance) P-C4' energy: -73.944
flat angles C4'-P-C4' energy: -77.046
flat angles P-C4'-P energy: -46.318
tors. eta vs tors. theta energy: -121.413
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: 4, replica: 1
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -1230.763387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.763387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.625131 (E_RNA)
where:
Base-Base interactions energy: -869.252
where: short stacking energy: -337.380
Base-Backbone interact. energy: -0.860
local terms energy: -361.513340
where:
bonds (distance) C4'-P energy: -72.578
bonds (distance) P-C4' energy: -62.065
flat angles C4'-P-C4' energy: -71.455
flat angles P-C4'-P energy: -49.507
tors. eta vs tors. theta energy: -105.909
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: 5, replica: 2
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -1208.198003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.198003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.999211 (E_RNA)
where:
Base-Base interactions energy: -850.697
where: short stacking energy: -349.246
Base-Backbone interact. energy: -2.037
local terms energy: -356.264895
where:
bonds (distance) C4'-P energy: -56.166
bonds (distance) P-C4' energy: -57.248
flat angles C4'-P-C4' energy: -82.142
flat angles P-C4'-P energy: -52.285
tors. eta vs tors. theta energy: -108.424
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: 6, replica: 3
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -1070.452799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.452799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.034354 (E_RNA)
where:
Base-Base interactions energy: -762.653
where: short stacking energy: -307.368
Base-Backbone interact. energy: -0.885
local terms energy: -311.496231
where:
bonds (distance) C4'-P energy: -61.392
bonds (distance) P-C4' energy: -61.490
flat angles C4'-P-C4' energy: -65.054
flat angles P-C4'-P energy: -45.935
tors. eta vs tors. theta energy: -77.625
Dist. restrs. and SS energy: 4.582 (S_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: 214
Temperature: 1.200000
Total energy: -1043.610047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.610047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.667539 (E_RNA)
where:
Base-Base interactions energy: -742.729
where: short stacking energy: -293.732
Base-Backbone interact. energy: -1.430
local terms energy: -302.508490
where:
bonds (distance) C4'-P energy: -59.668
bonds (distance) P-C4' energy: -58.363
flat angles C4'-P-C4' energy: -62.486
flat angles P-C4'-P energy: -42.877
tors. eta vs tors. theta energy: -79.114
Dist. restrs. and SS energy: 3.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -1054.488577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.488577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.209364 (E_RNA)
where:
Base-Base interactions energy: -770.417
where: short stacking energy: -301.161
Base-Backbone interact. energy: -2.055
local terms energy: -285.737372
where:
bonds (distance) C4'-P energy: -54.510
bonds (distance) P-C4' energy: -52.483
flat angles C4'-P-C4' energy: -55.382
flat angles P-C4'-P energy: -44.785
tors. eta vs tors. theta energy: -78.576
Dist. restrs. and SS energy: 3.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -961.408593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.408593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.453810 (E_RNA)
where:
Base-Base interactions energy: -709.056
where: short stacking energy: -261.497
Base-Backbone interact. energy: -0.220
local terms energy: -259.178085
where:
bonds (distance) C4'-P energy: -48.501
bonds (distance) P-C4' energy: -56.139
flat angles C4'-P-C4' energy: -60.514
flat angles P-C4'-P energy: -28.812
tors. eta vs tors. theta energy: -65.212
Dist. restrs. and SS energy: 7.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -962.016901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.016901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.275169 (E_RNA)
where:
Base-Base interactions energy: -674.927
where: short stacking energy: -251.537
Base-Backbone interact. energy: -0.399
local terms energy: -298.949595
where:
bonds (distance) C4'-P energy: -60.925
bonds (distance) P-C4' energy: -56.263
flat angles C4'-P-C4' energy: -67.566
flat angles P-C4'-P energy: -46.994
tors. eta vs tors. theta energy: -67.202
Dist. restrs. and SS energy: 12.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -1326.999997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.999997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.808189 (E_RNA)
where:
Base-Base interactions energy: -938.600
where: short stacking energy: -396.715
Base-Backbone interact. energy: -0.927
local terms energy: -388.281684
where:
bonds (distance) C4'-P energy: -66.138
bonds (distance) P-C4' energy: -76.164
flat angles C4'-P-C4' energy: -79.209
flat angles P-C4'-P energy: -52.273
tors. eta vs tors. theta energy: -114.498
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: 2, replica: 5
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -1281.250938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.250938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.902813 (E_RNA)
where:
Base-Base interactions energy: -921.946
where: short stacking energy: -369.814
Base-Backbone interact. energy: 0.012
local terms energy: -359.969062
where:
bonds (distance) C4'-P energy: -63.923
bonds (distance) P-C4' energy: -68.421
flat angles C4'-P-C4' energy: -72.610
flat angles P-C4'-P energy: -46.393
tors. eta vs tors. theta energy: -108.621
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -1250.983156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.983156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.654310 (E_RNA)
where:
Base-Base interactions energy: -891.783
where: short stacking energy: -371.130
Base-Backbone interact. energy: -1.055
local terms energy: -358.816697
where:
bonds (distance) C4'-P energy: -62.990
bonds (distance) P-C4' energy: -49.741
flat angles C4'-P-C4' energy: -73.801
flat angles P-C4'-P energy: -57.574
tors. eta vs tors. theta energy: -114.711
Dist. restrs. and SS energy: 0.671 (S_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: 215
Temperature: 1.050000
Total energy: -1217.357019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.357019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.440702 (E_RNA)
where:
Base-Base interactions energy: -863.607
where: short stacking energy: -348.384
Base-Backbone interact. energy: 0.283
local terms energy: -355.116811
where:
bonds (distance) C4'-P energy: -70.563
bonds (distance) P-C4' energy: -66.043
flat angles C4'-P-C4' energy: -66.633
flat angles P-C4'-P energy: -41.748
tors. eta vs tors. theta energy: -110.130
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: 5, replica: 2
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -1182.296146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.296146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.701383 (E_RNA)
where:
Base-Base interactions energy: -846.616
where: short stacking energy: -351.614
Base-Backbone interact. energy: -0.833
local terms energy: -335.251880
where:
bonds (distance) C4'-P energy: -57.585
bonds (distance) P-C4' energy: -50.845
flat angles C4'-P-C4' energy: -69.431
flat angles P-C4'-P energy: -54.105
tors. eta vs tors. theta energy: -103.286
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: 6, replica: 3
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -1087.433914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.433914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.001867 (E_RNA)
where:
Base-Base interactions energy: -775.218
where: short stacking energy: -300.464
Base-Backbone interact. energy: 0.287
local terms energy: -316.071080
where:
bonds (distance) C4'-P energy: -51.693
bonds (distance) P-C4' energy: -61.539
flat angles C4'-P-C4' energy: -70.579
flat angles P-C4'-P energy: -51.220
tors. eta vs tors. theta energy: -81.040
Dist. restrs. and SS energy: 3.568 (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: 4
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -1034.081175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.081175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.544620 (E_RNA)
where:
Base-Base interactions energy: -749.719
where: short stacking energy: -302.833
Base-Backbone interact. energy: -0.575
local terms energy: -288.249870
where:
bonds (distance) C4'-P energy: -56.169
bonds (distance) P-C4' energy: -52.841
flat angles C4'-P-C4' energy: -61.946
flat angles P-C4'-P energy: -34.163
tors. eta vs tors. theta energy: -83.131
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: 8, replica: 6
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -1017.813942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.813942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.901383 (E_RNA)
where:
Base-Base interactions energy: -719.435
where: short stacking energy: -292.283
Base-Backbone interact. energy: -0.491
local terms energy: -305.212876
where:
bonds (distance) C4'-P energy: -63.672
bonds (distance) P-C4' energy: -51.887
flat angles C4'-P-C4' energy: -62.332
flat angles P-C4'-P energy: -45.204
tors. eta vs tors. theta energy: -82.118
Dist. restrs. and SS energy: 7.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -970.792383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.792383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.253333 (E_RNA)
where:
Base-Base interactions energy: -700.799
where: short stacking energy: -262.270
Base-Backbone interact. energy: -1.208
local terms energy: -274.246231
where:
bonds (distance) C4'-P energy: -53.547
bonds (distance) P-C4' energy: -47.456
flat angles C4'-P-C4' energy: -65.346
flat angles P-C4'-P energy: -39.394
tors. eta vs tors. theta energy: -68.503
Dist. restrs. and SS energy: 5.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -954.336606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.336606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.654287 (E_RNA)
where:
Base-Base interactions energy: -701.418
where: short stacking energy: -261.987
Base-Backbone interact. energy: 2.489
local terms energy: -259.725660
where:
bonds (distance) C4'-P energy: -49.494
bonds (distance) P-C4' energy: -59.006
flat angles C4'-P-C4' energy: -53.022
flat angles P-C4'-P energy: -28.370
tors. eta vs tors. theta energy: -69.833
Dist. restrs. and SS energy: 4.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -1307.053825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.053825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.584054 (E_RNA)
where:
Base-Base interactions energy: -918.915
where: short stacking energy: -379.065
Base-Backbone interact. energy: 0.187
local terms energy: -388.856063
where:
bonds (distance) C4'-P energy: -70.292
bonds (distance) P-C4' energy: -65.473
flat angles C4'-P-C4' energy: -78.800
flat angles P-C4'-P energy: -57.183
tors. eta vs tors. theta energy: -117.107
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: 2, replica: 5
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -1273.771894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.771894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.560392 (E_RNA)
where:
Base-Base interactions energy: -896.619
where: short stacking energy: -366.951
Base-Backbone interact. energy: 1.179
local terms energy: -380.120027
where:
bonds (distance) C4'-P energy: -68.235
bonds (distance) P-C4' energy: -81.332
flat angles C4'-P-C4' energy: -71.095
flat angles P-C4'-P energy: -51.895
tors. eta vs tors. theta energy: -107.563
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: 3, replica: 1
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -1262.513147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.513147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.859219 (E_RNA)
where:
Base-Base interactions energy: -885.019
where: short stacking energy: -364.946
Base-Backbone interact. energy: -0.354
local terms energy: -378.485805
where:
bonds (distance) C4'-P energy: -64.566
bonds (distance) P-C4' energy: -69.465
flat angles C4'-P-C4' energy: -78.732
flat angles P-C4'-P energy: -50.632
tors. eta vs tors. theta energy: -115.092
Dist. restrs. and SS energy: 1.346 (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: 7
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -1233.701854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.701854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.406523 (E_RNA)
where:
Base-Base interactions energy: -876.900
where: short stacking energy: -367.925
Base-Backbone interact. energy: -1.201
local terms energy: -356.305343
where:
bonds (distance) C4'-P energy: -59.567
bonds (distance) P-C4' energy: -69.172
flat angles C4'-P-C4' energy: -70.641
flat angles P-C4'-P energy: -48.654
tors. eta vs tors. theta energy: -108.271
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: 5, replica: 3
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -1116.340159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.340159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.384628 (E_RNA)
where:
Base-Base interactions energy: -798.278
where: short stacking energy: -316.686
Base-Backbone interact. energy: -1.558
local terms energy: -318.549069
where:
bonds (distance) C4'-P energy: -64.760
bonds (distance) P-C4' energy: -62.623
flat angles C4'-P-C4' energy: -63.515
flat angles P-C4'-P energy: -42.137
tors. eta vs tors. theta energy: -85.515
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: 6, replica: 2
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -1119.024054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.024054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.541992 (E_RNA)
where:
Base-Base interactions energy: -795.537
where: short stacking energy: -318.312
Base-Backbone interact. energy: 2.462
local terms energy: -329.467241
where:
bonds (distance) C4'-P energy: -61.874
bonds (distance) P-C4' energy: -59.897
flat angles C4'-P-C4' energy: -66.858
flat angles P-C4'-P energy: -49.130
tors. eta vs tors. theta energy: -91.708
Dist. restrs. and SS energy: 3.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -1063.545961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.545961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.702887 (E_RNA)
where:
Base-Base interactions energy: -773.303
where: short stacking energy: -308.208
Base-Backbone interact. energy: 0.256
local terms energy: -294.656435
where:
bonds (distance) C4'-P energy: -50.070
bonds (distance) P-C4' energy: -47.969
flat angles C4'-P-C4' energy: -71.153
flat angles P-C4'-P energy: -45.309
tors. eta vs tors. theta energy: -80.157
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: 8, replica: 6
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -1009.408036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.408036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.936934 (E_RNA)
where:
Base-Base interactions energy: -716.206
where: short stacking energy: -286.258
Base-Backbone interact. energy: -0.356
local terms energy: -297.375142
where:
bonds (distance) C4'-P energy: -56.452
bonds (distance) P-C4' energy: -67.813
flat angles C4'-P-C4' energy: -57.030
flat angles P-C4'-P energy: -35.876
tors. eta vs tors. theta energy: -80.205
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: 9, replica: 9
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -979.599542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.599542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.533096 (E_RNA)
where:
Base-Base interactions energy: -697.504
where: short stacking energy: -268.204
Base-Backbone interact. energy: 1.835
local terms energy: -286.864125
where:
bonds (distance) C4'-P energy: -53.324
bonds (distance) P-C4' energy: -47.468
flat angles C4'-P-C4' energy: -53.218
flat angles P-C4'-P energy: -57.025
tors. eta vs tors. theta energy: -75.829
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: 10, replica: 10
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -931.303195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.303195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.591805 (E_RNA)
where:
Base-Base interactions energy: -679.895
where: short stacking energy: -256.337
Base-Backbone interact. energy: -0.258
local terms energy: -258.439432
where:
bonds (distance) C4'-P energy: -45.663
bonds (distance) P-C4' energy: -51.228
flat angles C4'-P-C4' energy: -66.302
flat angles P-C4'-P energy: -34.056
tors. eta vs tors. theta energy: -61.191
Dist. restrs. and SS energy: 7.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -1315.163829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.163829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.128931 (E_RNA)
where:
Base-Base interactions energy: -920.677
where: short stacking energy: -376.276
Base-Backbone interact. energy: -1.724
local terms energy: -393.727437
where:
bonds (distance) C4'-P energy: -65.308
bonds (distance) P-C4' energy: -72.215
flat angles C4'-P-C4' energy: -76.093
flat angles P-C4'-P energy: -62.858
tors. eta vs tors. theta energy: -117.252
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: 2, replica: 5
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -1270.432098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.432098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.420712 (E_RNA)
where:
Base-Base interactions energy: -900.123
where: short stacking energy: -364.193
Base-Backbone interact. energy: -0.721
local terms energy: -370.718135
where:
bonds (distance) C4'-P energy: -57.338
bonds (distance) P-C4' energy: -67.574
flat angles C4'-P-C4' energy: -75.215
flat angles P-C4'-P energy: -57.617
tors. eta vs tors. theta energy: -112.974
Dist. restrs. and SS energy: 0.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -1261.761201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.761201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.380988 (E_RNA)
where:
Base-Base interactions energy: -883.109
where: short stacking energy: -373.230
Base-Backbone interact. energy: -1.412
local terms energy: -377.859798
where:
bonds (distance) C4'-P energy: -67.873
bonds (distance) P-C4' energy: -68.690
flat angles C4'-P-C4' energy: -74.297
flat angles P-C4'-P energy: -51.114
tors. eta vs tors. theta energy: -115.887
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -1220.612931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.612931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.366283 (E_RNA)
where:
Base-Base interactions energy: -850.946
where: short stacking energy: -345.447
Base-Backbone interact. energy: -0.635
local terms energy: -369.785573
where:
bonds (distance) C4'-P energy: -66.673
bonds (distance) P-C4' energy: -52.722
flat angles C4'-P-C4' energy: -78.552
flat angles P-C4'-P energy: -61.603
tors. eta vs tors. theta energy: -110.236
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -1132.179964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.179964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.670479 (E_RNA)
where:
Base-Base interactions energy: -801.940
where: short stacking energy: -312.136
Base-Backbone interact. energy: 3.024
local terms energy: -334.753941
where:
bonds (distance) C4'-P energy: -65.461
bonds (distance) P-C4' energy: -67.341
flat angles C4'-P-C4' energy: -61.696
flat angles P-C4'-P energy: -50.738
tors. eta vs tors. theta energy: -89.519
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: 6, replica: 2
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -1130.502787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.502787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.512728 (E_RNA)
where:
Base-Base interactions energy: -788.243
where: short stacking energy: -311.962
Base-Backbone interact. energy: -0.277
local terms energy: -342.992812
where:
bonds (distance) C4'-P energy: -52.760
bonds (distance) P-C4' energy: -68.562
flat angles C4'-P-C4' energy: -68.478
flat angles P-C4'-P energy: -51.441
tors. eta vs tors. theta energy: -101.752
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -1065.658625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.658625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.826137 (E_RNA)
where:
Base-Base interactions energy: -764.190
where: short stacking energy: -307.100
Base-Backbone interact. energy: -1.807
local terms energy: -304.829310
where:
bonds (distance) C4'-P energy: -50.385
bonds (distance) P-C4' energy: -56.281
flat angles C4'-P-C4' energy: -61.811
flat angles P-C4'-P energy: -48.109
tors. eta vs tors. theta energy: -88.243
Dist. restrs. and SS energy: 5.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -1026.177514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.177514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.474828 (E_RNA)
where:
Base-Base interactions energy: -723.991
where: short stacking energy: -285.309
Base-Backbone interact. energy: -0.515
local terms energy: -306.967876
where:
bonds (distance) C4'-P energy: -56.571
bonds (distance) P-C4' energy: -68.510
flat angles C4'-P-C4' energy: -70.793
flat angles P-C4'-P energy: -39.383
tors. eta vs tors. theta energy: -71.711
Dist. restrs. and SS energy: 5.297 (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: 6
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -977.534069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.534069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.618308 (E_RNA)
where:
Base-Base interactions energy: -703.586
where: short stacking energy: -273.167
Base-Backbone interact. energy: -0.616
local terms energy: -276.120466
where:
bonds (distance) C4'-P energy: -52.663
bonds (distance) P-C4' energy: -56.626
flat angles C4'-P-C4' energy: -48.271
flat angles P-C4'-P energy: -39.987
tors. eta vs tors. theta energy: -78.573
Dist. restrs. and SS energy: 2.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -986.279219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.279219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.040486 (E_RNA)
where:
Base-Base interactions energy: -723.515
where: short stacking energy: -273.383
Base-Backbone interact. energy: 2.178
local terms energy: -273.703785
where:
bonds (distance) C4'-P energy: -51.206
bonds (distance) P-C4' energy: -58.575
flat angles C4'-P-C4' energy: -60.827
flat angles P-C4'-P energy: -30.166
tors. eta vs tors. theta energy: -72.931
Dist. restrs. and SS energy: 8.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -1320.520242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.520242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.882346 (E_RNA)
where:
Base-Base interactions energy: -933.901
where: short stacking energy: -381.651
Base-Backbone interact. energy: -0.295
local terms energy: -386.686673
where:
bonds (distance) C4'-P energy: -65.686
bonds (distance) P-C4' energy: -69.336
flat angles C4'-P-C4' energy: -77.188
flat angles P-C4'-P energy: -50.957
tors. eta vs tors. theta energy: -123.520
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: 5
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -1269.289854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.289854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.687286 (E_RNA)
where:
Base-Base interactions energy: -895.109
where: short stacking energy: -368.689
Base-Backbone interact. energy: -0.215
local terms energy: -375.363851
where:
bonds (distance) C4'-P energy: -59.639
bonds (distance) P-C4' energy: -61.599
flat angles C4'-P-C4' energy: -79.372
flat angles P-C4'-P energy: -60.247
tors. eta vs tors. theta energy: -114.507
Dist. restrs. and SS energy: 1.397 (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: 1
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -1255.312386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.312386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.955302 (E_RNA)
where:
Base-Base interactions energy: -872.051
where: short stacking energy: -377.957
Base-Backbone interact. energy: -0.844
local terms energy: -383.059372
where:
bonds (distance) C4'-P energy: -52.910
bonds (distance) P-C4' energy: -69.835
flat angles C4'-P-C4' energy: -84.915
flat angles P-C4'-P energy: -59.539
tors. eta vs tors. theta energy: -115.861
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: 4, replica: 7
=====================================
Write number: 218
Temperature: 1.050000
Total energy: -1227.736684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.736684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.462922 (E_RNA)
where:
Base-Base interactions energy: -870.025
where: short stacking energy: -364.481
Base-Backbone interact. energy: 0.479
local terms energy: -359.917435
where:
bonds (distance) C4'-P energy: -61.964
bonds (distance) P-C4' energy: -60.119
flat angles C4'-P-C4' energy: -79.032
flat angles P-C4'-P energy: -51.656
tors. eta vs tors. theta energy: -107.146
Dist. restrs. and SS energy: 1.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -1149.208892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.208892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.700083 (E_RNA)
where:
Base-Base interactions energy: -817.783
where: short stacking energy: -319.182
Base-Backbone interact. energy: 2.153
local terms energy: -336.069445
where:
bonds (distance) C4'-P energy: -59.868
bonds (distance) P-C4' energy: -56.187
flat angles C4'-P-C4' energy: -76.551
flat angles P-C4'-P energy: -52.965
tors. eta vs tors. theta energy: -90.498
Dist. restrs. and SS energy: 2.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -1132.137456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.137456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.560510 (E_RNA)
where:
Base-Base interactions energy: -785.628
where: short stacking energy: -320.037
Base-Backbone interact. energy: -0.894
local terms energy: -347.038381
where:
bonds (distance) C4'-P energy: -61.224
bonds (distance) P-C4' energy: -69.613
flat angles C4'-P-C4' energy: -70.210
flat angles P-C4'-P energy: -48.724
tors. eta vs tors. theta energy: -97.269
Dist. restrs. and SS energy: 1.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -1054.440863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.440863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.271789 (E_RNA)
where:
Base-Base interactions energy: -779.304
where: short stacking energy: -290.031
Base-Backbone interact. energy: -0.709
local terms energy: -280.259181
where:
bonds (distance) C4'-P energy: -49.004
bonds (distance) P-C4' energy: -48.141
flat angles C4'-P-C4' energy: -58.721
flat angles P-C4'-P energy: -43.306
tors. eta vs tors. theta energy: -81.087
Dist. restrs. and SS energy: 5.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -1028.578201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.578201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.394342 (E_RNA)
where:
Base-Base interactions energy: -754.496
where: short stacking energy: -289.899
Base-Backbone interact. energy: -1.253
local terms energy: -274.645337
where:
bonds (distance) C4'-P energy: -40.177
bonds (distance) P-C4' energy: -53.755
flat angles C4'-P-C4' energy: -67.363
flat angles P-C4'-P energy: -41.850
tors. eta vs tors. theta energy: -71.501
Dist. restrs. and SS energy: 1.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -991.458120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.458120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.499713 (E_RNA)
where:
Base-Base interactions energy: -715.062
where: short stacking energy: -272.897
Base-Backbone interact. energy: 0.309
local terms energy: -283.948029
where:
bonds (distance) C4'-P energy: -56.576
bonds (distance) P-C4' energy: -44.117
flat angles C4'-P-C4' energy: -61.506
flat angles P-C4'-P energy: -42.902
tors. eta vs tors. theta energy: -78.846
Dist. restrs. and SS energy: 5.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.201 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -935.094747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.094747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.404617 (E_RNA)
where:
Base-Base interactions energy: -674.778
where: short stacking energy: -258.615
Base-Backbone interact. energy: -0.579
local terms energy: -265.047650
where:
bonds (distance) C4'-P energy: -35.009
bonds (distance) P-C4' energy: -57.067
flat angles C4'-P-C4' energy: -55.853
flat angles P-C4'-P energy: -43.529
tors. eta vs tors. theta energy: -73.589
Dist. restrs. and SS energy: 5.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -1309.983463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.983463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.579639 (E_RNA)
where:
Base-Base interactions energy: -928.075
where: short stacking energy: -382.693
Base-Backbone interact. energy: -0.475
local terms energy: -382.029226
where:
bonds (distance) C4'-P energy: -64.995
bonds (distance) P-C4' energy: -58.830
flat angles C4'-P-C4' energy: -82.000
flat angles P-C4'-P energy: -52.277
tors. eta vs tors. theta energy: -123.928
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: 2, replica: 1
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -1265.022203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.022203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.611769 (E_RNA)
where:
Base-Base interactions energy: -879.499
where: short stacking energy: -365.305
Base-Backbone interact. energy: 0.731
local terms energy: -386.844387
where:
bonds (distance) C4'-P energy: -69.391
bonds (distance) P-C4' energy: -62.484
flat angles C4'-P-C4' energy: -76.924
flat angles P-C4'-P energy: -60.441
tors. eta vs tors. theta energy: -117.605
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -1246.520518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.520518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.737122 (E_RNA)
where:
Base-Base interactions energy: -902.289
where: short stacking energy: -370.519
Base-Backbone interact. energy: 0.020
local terms energy: -345.468071
where:
bonds (distance) C4'-P energy: -49.440
bonds (distance) P-C4' energy: -61.445
flat angles C4'-P-C4' energy: -75.121
flat angles P-C4'-P energy: -50.498
tors. eta vs tors. theta energy: -108.963
Dist. restrs. and SS energy: 1.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -1234.208038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.208038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.782627 (E_RNA)
where:
Base-Base interactions energy: -897.256
where: short stacking energy: -365.121
Base-Backbone interact. energy: -0.125
local terms energy: -337.401653
where:
bonds (distance) C4'-P energy: -50.148
bonds (distance) P-C4' energy: -56.451
flat angles C4'-P-C4' energy: -74.914
flat angles P-C4'-P energy: -45.571
tors. eta vs tors. theta energy: -110.318
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: 5, replica: 3
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -1137.164767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.164767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.364091 (E_RNA)
where:
Base-Base interactions energy: -803.822
where: short stacking energy: -319.664
Base-Backbone interact. energy: 4.943
local terms energy: -341.485534
where:
bonds (distance) C4'-P energy: -53.943
bonds (distance) P-C4' energy: -62.806
flat angles C4'-P-C4' energy: -78.677
flat angles P-C4'-P energy: -52.151
tors. eta vs tors. theta energy: -93.909
Dist. restrs. and SS energy: 3.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -1121.677473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.677473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.351386 (E_RNA)
where:
Base-Base interactions energy: -799.312
where: short stacking energy: -314.396
Base-Backbone interact. energy: -1.814
local terms energy: -322.225340
where:
bonds (distance) C4'-P energy: -50.329
bonds (distance) P-C4' energy: -51.722
flat angles C4'-P-C4' energy: -75.896
flat angles P-C4'-P energy: -39.499
tors. eta vs tors. theta energy: -104.779
Dist. restrs. and SS energy: 1.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -1052.199631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.199631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.150870 (E_RNA)
where:
Base-Base interactions energy: -760.552
where: short stacking energy: -296.089
Base-Backbone interact. energy: 1.114
local terms energy: -293.712708
where:
bonds (distance) C4'-P energy: -50.043
bonds (distance) P-C4' energy: -53.101
flat angles C4'-P-C4' energy: -68.528
flat angles P-C4'-P energy: -32.854
tors. eta vs tors. theta energy: -89.185
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -1015.224260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.224260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.595121 (E_RNA)
where:
Base-Base interactions energy: -732.854
where: short stacking energy: -280.409
Base-Backbone interact. energy: -0.754
local terms energy: -291.814290
where:
bonds (distance) C4'-P energy: -55.375
bonds (distance) P-C4' energy: -50.380
flat angles C4'-P-C4' energy: -68.994
flat angles P-C4'-P energy: -42.545
tors. eta vs tors. theta energy: -74.521
Dist. restrs. and SS energy: 5.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.828 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -988.209399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.209399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.234409 (E_RNA)
where:
Base-Base interactions energy: -712.486
where: short stacking energy: -284.794
Base-Backbone interact. energy: -0.660
local terms energy: -283.088147
where:
bonds (distance) C4'-P energy: -42.278
bonds (distance) P-C4' energy: -61.794
flat angles C4'-P-C4' energy: -66.700
flat angles P-C4'-P energy: -36.964
tors. eta vs tors. theta energy: -75.353
Dist. restrs. and SS energy: 8.025 (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: 10
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -938.620916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.620916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.223033 (E_RNA)
where:
Base-Base interactions energy: -666.203
where: short stacking energy: -257.862
Base-Backbone interact. energy: -0.832
local terms energy: -279.187742
where:
bonds (distance) C4'-P energy: -53.792
bonds (distance) P-C4' energy: -49.421
flat angles C4'-P-C4' energy: -64.467
flat angles P-C4'-P energy: -30.607
tors. eta vs tors. theta energy: -80.901
Dist. restrs. and SS energy: 7.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -1277.040931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.040931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.821838 (E_RNA)
where:
Base-Base interactions energy: -878.761
where: short stacking energy: -368.092
Base-Backbone interact. energy: -0.030
local terms energy: -399.030243
where:
bonds (distance) C4'-P energy: -70.402
bonds (distance) P-C4' energy: -76.429
flat angles C4'-P-C4' energy: -78.940
flat angles P-C4'-P energy: -57.074
tors. eta vs tors. theta energy: -116.185
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: 2, replica: 8
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -1302.667058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.667058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.964372 (E_RNA)
where:
Base-Base interactions energy: -923.116
where: short stacking energy: -378.517
Base-Backbone interact. energy: 0.123
local terms energy: -379.971861
where:
bonds (distance) C4'-P energy: -65.556
bonds (distance) P-C4' energy: -79.188
flat angles C4'-P-C4' energy: -69.974
flat angles P-C4'-P energy: -49.755
tors. eta vs tors. theta energy: -115.499
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: 3, replica: 5
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -1242.694995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.694995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.093788 (E_RNA)
where:
Base-Base interactions energy: -885.141
where: short stacking energy: -374.979
Base-Backbone interact. energy: -0.713
local terms energy: -359.239822
where:
bonds (distance) C4'-P energy: -62.484
bonds (distance) P-C4' energy: -59.485
flat angles C4'-P-C4' energy: -77.490
flat angles P-C4'-P energy: -48.516
tors. eta vs tors. theta energy: -111.265
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: 4, replica: 7
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -1219.717129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.717129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.017579 (E_RNA)
where:
Base-Base interactions energy: -873.543
where: short stacking energy: -361.814
Base-Backbone interact. energy: -0.979
local terms energy: -346.495555
where:
bonds (distance) C4'-P energy: -47.661
bonds (distance) P-C4' energy: -69.616
flat angles C4'-P-C4' energy: -75.142
flat angles P-C4'-P energy: -44.847
tors. eta vs tors. theta energy: -109.231
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: 5, replica: 2
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -1146.175166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.175166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.863277 (E_RNA)
where:
Base-Base interactions energy: -831.412
where: short stacking energy: -333.656
Base-Backbone interact. energy: -1.005
local terms energy: -314.446304
where:
bonds (distance) C4'-P energy: -50.349
bonds (distance) P-C4' energy: -53.647
flat angles C4'-P-C4' energy: -73.019
flat angles P-C4'-P energy: -46.343
tors. eta vs tors. theta energy: -91.089
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -1120.485976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.485976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.510378 (E_RNA)
where:
Base-Base interactions energy: -788.915
where: short stacking energy: -318.549
Base-Backbone interact. energy: -0.355
local terms energy: -333.239951
where:
bonds (distance) C4'-P energy: -59.382
bonds (distance) P-C4' energy: -52.120
flat angles C4'-P-C4' energy: -77.685
flat angles P-C4'-P energy: -51.125
tors. eta vs tors. theta energy: -92.927
Dist. restrs. and SS energy: 2.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -1056.365433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.365433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.285232 (E_RNA)
where:
Base-Base interactions energy: -750.114
where: short stacking energy: -302.405
Base-Backbone interact. energy: 0.494
local terms energy: -315.521460
where:
bonds (distance) C4'-P energy: -51.267
bonds (distance) P-C4' energy: -68.256
flat angles C4'-P-C4' energy: -65.716
flat angles P-C4'-P energy: -47.280
tors. eta vs tors. theta energy: -83.002
Dist. restrs. and SS energy: 4.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.856 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 220
Temperature: 1.250000
Total energy: -1049.620819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.620819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.675125 (E_RNA)
where:
Base-Base interactions energy: -757.317
where: short stacking energy: -279.291
Base-Backbone interact. energy: -1.804
local terms energy: -293.554260
where:
bonds (distance) C4'-P energy: -63.805
bonds (distance) P-C4' energy: -44.730
flat angles C4'-P-C4' energy: -74.109
flat angles P-C4'-P energy: -28.269
tors. eta vs tors. theta energy: -82.642
Dist. restrs. and SS energy: 3.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -992.663054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.663054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.020084 (E_RNA)
where:
Base-Base interactions energy: -705.003
where: short stacking energy: -283.459
Base-Backbone interact. energy: -0.697
local terms energy: -293.320217
where:
bonds (distance) C4'-P energy: -52.470
bonds (distance) P-C4' energy: -56.390
flat angles C4'-P-C4' energy: -71.506
flat angles P-C4'-P energy: -28.567
tors. eta vs tors. theta energy: -84.386
Dist. restrs. and SS energy: 6.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -907.517689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.517689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.227990 (E_RNA)
where:
Base-Base interactions energy: -652.798
where: short stacking energy: -258.980
Base-Backbone interact. energy: -1.174
local terms energy: -265.256747
where:
bonds (distance) C4'-P energy: -46.211
bonds (distance) P-C4' energy: -56.681
flat angles C4'-P-C4' energy: -58.648
flat angles P-C4'-P energy: -33.973
tors. eta vs tors. theta energy: -69.744
Dist. restrs. and SS energy: 11.710 (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: 1
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -1289.494801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.494801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.106357 (E_RNA)
where:
Base-Base interactions energy: -895.482
where: short stacking energy: -374.286
Base-Backbone interact. energy: -0.073
local terms energy: -394.551891
where:
bonds (distance) C4'-P energy: -66.883
bonds (distance) P-C4' energy: -67.206
flat angles C4'-P-C4' energy: -80.676
flat angles P-C4'-P energy: -62.819
tors. eta vs tors. theta energy: -116.968
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: 2, replica: 5
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -1259.917481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.917481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.682780 (E_RNA)
where:
Base-Base interactions energy: -894.109
where: short stacking energy: -361.992
Base-Backbone interact. energy: 1.427
local terms energy: -368.395854
where:
bonds (distance) C4'-P energy: -60.907
bonds (distance) P-C4' energy: -71.348
flat angles C4'-P-C4' energy: -74.672
flat angles P-C4'-P energy: -53.514
tors. eta vs tors. theta energy: -107.955
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -1236.610819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.610819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.510901 (E_RNA)
where:
Base-Base interactions energy: -890.055
where: short stacking energy: -365.366
Base-Backbone interact. energy: 0.263
local terms energy: -347.719332
where:
bonds (distance) C4'-P energy: -59.090
bonds (distance) P-C4' energy: -55.165
flat angles C4'-P-C4' energy: -66.606
flat angles P-C4'-P energy: -54.408
tors. eta vs tors. theta energy: -112.451
Dist. restrs. and SS energy: 0.900 (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: 7
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -1213.742466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.742466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.879727 (E_RNA)
where:
Base-Base interactions energy: -867.232
where: short stacking energy: -348.461
Base-Backbone interact. energy: 0.110
local terms energy: -347.758131
where:
bonds (distance) C4'-P energy: -56.860
bonds (distance) P-C4' energy: -73.963
flat angles C4'-P-C4' energy: -68.764
flat angles P-C4'-P energy: -47.850
tors. eta vs tors. theta energy: -100.322
Dist. restrs. and SS energy: 1.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -1134.017177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.017177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.232666 (E_RNA)
where:
Base-Base interactions energy: -801.912
where: short stacking energy: -323.265
Base-Backbone interact. energy: -1.343
local terms energy: -331.976767
where:
bonds (distance) C4'-P energy: -48.723
bonds (distance) P-C4' energy: -70.180
flat angles C4'-P-C4' energy: -68.258
flat angles P-C4'-P energy: -46.709
tors. eta vs tors. theta energy: -98.106
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: 3
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -1091.669476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.669476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.588634 (E_RNA)
where:
Base-Base interactions energy: -782.215
where: short stacking energy: -305.654
Base-Backbone interact. energy: 0.185
local terms energy: -314.558758
where:
bonds (distance) C4'-P energy: -49.794
bonds (distance) P-C4' energy: -59.887
flat angles C4'-P-C4' energy: -66.898
flat angles P-C4'-P energy: -48.945
tors. eta vs tors. theta energy: -89.035
Dist. restrs. and SS energy: 4.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -1056.215109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.215109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.040800 (E_RNA)
where:
Base-Base interactions energy: -728.504
where: short stacking energy: -284.003
Base-Backbone interact. energy: -0.524
local terms energy: -335.192660
where:
bonds (distance) C4'-P energy: -60.725
bonds (distance) P-C4' energy: -71.346
flat angles C4'-P-C4' energy: -74.518
flat angles P-C4'-P energy: -47.638
tors. eta vs tors. theta energy: -80.965
Dist. restrs. and SS energy: 4.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.180 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -1031.251802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.251802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.938885 (E_RNA)
where:
Base-Base interactions energy: -744.195
where: short stacking energy: -293.443
Base-Backbone interact. energy: 3.505
local terms energy: -293.248391
where:
bonds (distance) C4'-P energy: -47.682
bonds (distance) P-C4' energy: -63.583
flat angles C4'-P-C4' energy: -63.786
flat angles P-C4'-P energy: -34.294
tors. eta vs tors. theta energy: -83.903
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: 9, replica: 4
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -976.008271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.008271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.840401 (E_RNA)
where:
Base-Base interactions energy: -699.513
where: short stacking energy: -266.885
Base-Backbone interact. energy: 1.916
local terms energy: -282.243473
where:
bonds (distance) C4'-P energy: -51.053
bonds (distance) P-C4' energy: -43.887
flat angles C4'-P-C4' energy: -66.694
flat angles P-C4'-P energy: -43.280
tors. eta vs tors. theta energy: -77.329
Dist. restrs. and SS energy: 3.832 (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: 221
Temperature: 1.350000
Total energy: -917.791424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.791424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.891569 (E_RNA)
where:
Base-Base interactions energy: -664.478
where: short stacking energy: -242.524
Base-Backbone interact. energy: -1.554
local terms energy: -255.859465
where:
bonds (distance) C4'-P energy: -43.214
bonds (distance) P-C4' energy: -55.826
flat angles C4'-P-C4' energy: -62.693
flat angles P-C4'-P energy: -42.478
tors. eta vs tors. theta energy: -51.649
Dist. restrs. and SS energy: 4.100 (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: 222
Temperature: 0.900000
Total energy: -1290.415226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.415226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.262634 (E_RNA)
where:
Base-Base interactions energy: -908.549
where: short stacking energy: -378.338
Base-Backbone interact. energy: -0.836
local terms energy: -381.877597
where:
bonds (distance) C4'-P energy: -73.249
bonds (distance) P-C4' energy: -71.871
flat angles C4'-P-C4' energy: -72.527
flat angles P-C4'-P energy: -51.967
tors. eta vs tors. theta energy: -112.264
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: 2, replica: 1
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -1282.717758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.717758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.499812 (E_RNA)
where:
Base-Base interactions energy: -896.594
where: short stacking energy: -364.098
Base-Backbone interact. energy: -0.648
local terms energy: -386.257955
where:
bonds (distance) C4'-P energy: -63.174
bonds (distance) P-C4' energy: -69.358
flat angles C4'-P-C4' energy: -77.227
flat angles P-C4'-P energy: -58.844
tors. eta vs tors. theta energy: -117.654
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: 3, replica: 8
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -1248.222525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.222525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.873642 (E_RNA)
where:
Base-Base interactions energy: -870.741
where: short stacking energy: -353.494
Base-Backbone interact. energy: -1.249
local terms energy: -376.883980
where:
bonds (distance) C4'-P energy: -65.445
bonds (distance) P-C4' energy: -72.142
flat angles C4'-P-C4' energy: -74.563
flat angles P-C4'-P energy: -49.258
tors. eta vs tors. theta energy: -115.475
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: 7
=====================================
Write number: 222
Temperature: 1.050000
Total energy: -1197.138606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.138606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.670691 (E_RNA)
where:
Base-Base interactions energy: -850.076
where: short stacking energy: -336.154
Base-Backbone interact. energy: -1.289
local terms energy: -346.305464
where:
bonds (distance) C4'-P energy: -58.117
bonds (distance) P-C4' energy: -66.973
flat angles C4'-P-C4' energy: -74.975
flat angles P-C4'-P energy: -44.534
tors. eta vs tors. theta energy: -101.706
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: 2
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -1134.085737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.085737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.619595 (E_RNA)
where:
Base-Base interactions energy: -794.472
where: short stacking energy: -298.460
Base-Backbone interact. energy: -2.045
local terms energy: -341.102306
where:
bonds (distance) C4'-P energy: -63.596
bonds (distance) P-C4' energy: -61.439
flat angles C4'-P-C4' energy: -72.382
flat angles P-C4'-P energy: -51.175
tors. eta vs tors. theta energy: -92.511
Dist. restrs. and SS energy: 3.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -1068.043569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.043569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.693772 (E_RNA)
where:
Base-Base interactions energy: -774.990
where: short stacking energy: -287.256
Base-Backbone interact. energy: -1.515
local terms energy: -293.188854
where:
bonds (distance) C4'-P energy: -44.912
bonds (distance) P-C4' energy: -57.087
flat angles C4'-P-C4' energy: -60.646
flat angles P-C4'-P energy: -49.029
tors. eta vs tors. theta energy: -81.515
Dist. restrs. and SS energy: 1.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -1068.879677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.879677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.385258 (E_RNA)
where:
Base-Base interactions energy: -767.147
where: short stacking energy: -317.140
Base-Backbone interact. energy: -0.286
local terms energy: -306.953070
where:
bonds (distance) C4'-P energy: -45.974
bonds (distance) P-C4' energy: -56.841
flat angles C4'-P-C4' energy: -65.721
flat angles P-C4'-P energy: -46.017
tors. eta vs tors. theta energy: -92.401
Dist. restrs. and SS energy: 5.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -1030.677153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.677153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.574970 (E_RNA)
where:
Base-Base interactions energy: -756.616
where: short stacking energy: -291.089
Base-Backbone interact. energy: -1.399
local terms energy: -276.971481
where:
bonds (distance) C4'-P energy: -41.202
bonds (distance) P-C4' energy: -51.257
flat angles C4'-P-C4' energy: -65.978
flat angles P-C4'-P energy: -38.059
tors. eta vs tors. theta energy: -80.476
Dist. restrs. and SS energy: 2.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -976.966364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.966364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.708874 (E_RNA)
where:
Base-Base interactions energy: -709.674
where: short stacking energy: -275.411
Base-Backbone interact. energy: 1.311
local terms energy: -279.345691
where:
bonds (distance) C4'-P energy: -47.207
bonds (distance) P-C4' energy: -51.936
flat angles C4'-P-C4' energy: -55.701
flat angles P-C4'-P energy: -45.635
tors. eta vs tors. theta energy: -78.867
Dist. restrs. and SS energy: 10.743 (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: 10
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -914.261292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.261292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.485164 (E_RNA)
where:
Base-Base interactions energy: -666.373
where: short stacking energy: -252.843
Base-Backbone interact. energy: -0.708
local terms energy: -257.404339
where:
bonds (distance) C4'-P energy: -56.887
bonds (distance) P-C4' energy: -52.685
flat angles C4'-P-C4' energy: -53.956
flat angles P-C4'-P energy: -39.604
tors. eta vs tors. theta energy: -54.272
Dist. restrs. and SS energy: 10.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -1291.584841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.584841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.303543 (E_RNA)
where:
Base-Base interactions energy: -925.350
where: short stacking energy: -370.690
Base-Backbone interact. energy: -0.514
local terms energy: -366.439834
where:
bonds (distance) C4'-P energy: -65.856
bonds (distance) P-C4' energy: -65.201
flat angles C4'-P-C4' energy: -76.077
flat angles P-C4'-P energy: -50.163
tors. eta vs tors. theta energy: -109.144
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -1273.703418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.703418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.351938 (E_RNA)
where:
Base-Base interactions energy: -899.816
where: short stacking energy: -372.256
Base-Backbone interact. energy: -1.414
local terms energy: -373.122272
where:
bonds (distance) C4'-P energy: -62.136
bonds (distance) P-C4' energy: -56.244
flat angles C4'-P-C4' energy: -76.691
flat angles P-C4'-P energy: -58.063
tors. eta vs tors. theta energy: -119.988
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: 3, replica: 1
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -1244.533969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.533969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.206654 (E_RNA)
where:
Base-Base interactions energy: -877.561
where: short stacking energy: -350.461
Base-Backbone interact. energy: 0.102
local terms energy: -367.747412
where:
bonds (distance) C4'-P energy: -63.141
bonds (distance) P-C4' energy: -60.787
flat angles C4'-P-C4' energy: -72.789
flat angles P-C4'-P energy: -61.763
tors. eta vs tors. theta energy: -109.268
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: 4, replica: 7
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -1190.302130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.302130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.949124 (E_RNA)
where:
Base-Base interactions energy: -843.582
where: short stacking energy: -340.795
Base-Backbone interact. energy: -1.875
local terms energy: -346.491328
where:
bonds (distance) C4'-P energy: -58.823
bonds (distance) P-C4' energy: -67.984
flat angles C4'-P-C4' energy: -65.274
flat angles P-C4'-P energy: -51.174
tors. eta vs tors. theta energy: -103.237
Dist. restrs. and SS energy: 1.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -1135.717687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.717687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.877307 (E_RNA)
where:
Base-Base interactions energy: -808.984
where: short stacking energy: -318.645
Base-Backbone interact. energy: 0.273
local terms energy: -328.166617
where:
bonds (distance) C4'-P energy: -58.908
bonds (distance) P-C4' energy: -66.579
flat angles C4'-P-C4' energy: -69.253
flat angles P-C4'-P energy: -45.092
tors. eta vs tors. theta energy: -88.334
Dist. restrs. and SS energy: 1.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -1102.105384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.105384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.371401 (E_RNA)
where:
Base-Base interactions energy: -786.102
where: short stacking energy: -317.954
Base-Backbone interact. energy: -0.178
local terms energy: -318.091257
where:
bonds (distance) C4'-P energy: -55.375
bonds (distance) P-C4' energy: -49.988
flat angles C4'-P-C4' energy: -76.539
flat angles P-C4'-P energy: -48.297
tors. eta vs tors. theta energy: -87.893
Dist. restrs. and SS energy: 2.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -1035.670485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.670485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.100434 (E_RNA)
where:
Base-Base interactions energy: -715.398
where: short stacking energy: -286.199
Base-Backbone interact. energy: -0.073
local terms energy: -324.629402
where:
bonds (distance) C4'-P energy: -55.041
bonds (distance) P-C4' energy: -68.599
flat angles C4'-P-C4' energy: -56.100
flat angles P-C4'-P energy: -53.644
tors. eta vs tors. theta energy: -91.246
Dist. restrs. and SS energy: 4.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -1057.106916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.106916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.903255 (E_RNA)
where:
Base-Base interactions energy: -753.880
where: short stacking energy: -303.403
Base-Backbone interact. energy: -1.530
local terms energy: -306.493278
where:
bonds (distance) C4'-P energy: -51.377
bonds (distance) P-C4' energy: -57.586
flat angles C4'-P-C4' energy: -64.517
flat angles P-C4'-P energy: -44.685
tors. eta vs tors. theta energy: -88.328
Dist. restrs. and SS energy: 4.796 (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: 6
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -959.686572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.686572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.059630 (E_RNA)
where:
Base-Base interactions energy: -676.960
where: short stacking energy: -271.177
Base-Backbone interact. energy: -0.237
local terms energy: -291.976202
where:
bonds (distance) C4'-P energy: -51.176
bonds (distance) P-C4' energy: -50.191
flat angles C4'-P-C4' energy: -75.220
flat angles P-C4'-P energy: -43.296
tors. eta vs tors. theta energy: -72.093
Dist. restrs. and SS energy: 9.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -888.729241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.729241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.861152 (E_RNA)
where:
Base-Base interactions energy: -661.532
where: short stacking energy: -247.231
Base-Backbone interact. energy: 8.638
local terms energy: -241.967524
where:
bonds (distance) C4'-P energy: -50.453
bonds (distance) P-C4' energy: -41.040
flat angles C4'-P-C4' energy: -65.842
flat angles P-C4'-P energy: -30.656
tors. eta vs tors. theta energy: -53.977
Dist. restrs. and SS energy: 6.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -1296.009608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.009608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.552022 (E_RNA)
where:
Base-Base interactions energy: -914.835
where: short stacking energy: -377.728
Base-Backbone interact. energy: 1.044
local terms energy: -383.761232
where:
bonds (distance) C4'-P energy: -63.750
bonds (distance) P-C4' energy: -76.954
flat angles C4'-P-C4' energy: -75.934
flat angles P-C4'-P energy: -55.020
tors. eta vs tors. theta energy: -112.103
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: 2, replica: 8
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -1278.532413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.532413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.326942 (E_RNA)
where:
Base-Base interactions energy: -897.611
where: short stacking energy: -363.197
Base-Backbone interact. energy: -2.029
local terms energy: -379.686968
where:
bonds (distance) C4'-P energy: -63.025
bonds (distance) P-C4' energy: -66.445
flat angles C4'-P-C4' energy: -77.410
flat angles P-C4'-P energy: -57.733
tors. eta vs tors. theta energy: -115.074
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: 3, replica: 7
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -1232.599120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.599120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.739825 (E_RNA)
where:
Base-Base interactions energy: -883.183
where: short stacking energy: -361.291
Base-Backbone interact. energy: 0.882
local terms energy: -351.439086
where:
bonds (distance) C4'-P energy: -65.656
bonds (distance) P-C4' energy: -58.550
flat angles C4'-P-C4' energy: -67.024
flat angles P-C4'-P energy: -46.123
tors. eta vs tors. theta energy: -114.087
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: 4, replica: 1
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -1228.124573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.124573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.955596 (E_RNA)
where:
Base-Base interactions energy: -866.232
where: short stacking energy: -355.777
Base-Backbone interact. energy: -0.453
local terms energy: -362.271109
where:
bonds (distance) C4'-P energy: -63.451
bonds (distance) P-C4' energy: -64.878
flat angles C4'-P-C4' energy: -73.069
flat angles P-C4'-P energy: -50.744
tors. eta vs tors. theta energy: -110.129
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: 5, replica: 2
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -1132.564098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.564098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.128590 (E_RNA)
where:
Base-Base interactions energy: -809.803
where: short stacking energy: -322.639
Base-Backbone interact. energy: 2.220
local terms energy: -325.546184
where:
bonds (distance) C4'-P energy: -54.500
bonds (distance) P-C4' energy: -63.176
flat angles C4'-P-C4' energy: -69.791
flat angles P-C4'-P energy: -47.340
tors. eta vs tors. theta energy: -90.740
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: 6, replica: 3
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -1091.516806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.516806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.325287 (E_RNA)
where:
Base-Base interactions energy: -783.884
where: short stacking energy: -302.602
Base-Backbone interact. energy: -0.331
local terms energy: -311.109703
where:
bonds (distance) C4'-P energy: -51.299
bonds (distance) P-C4' energy: -66.385
flat angles C4'-P-C4' energy: -74.633
flat angles P-C4'-P energy: -36.484
tors. eta vs tors. theta energy: -82.309
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: 7, replica: 9
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -1094.259386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.259386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.793325 (E_RNA)
where:
Base-Base interactions energy: -772.666
where: short stacking energy: -301.561
Base-Backbone interact. energy: -0.904
local terms energy: -322.224125
where:
bonds (distance) C4'-P energy: -65.581
bonds (distance) P-C4' energy: -53.591
flat angles C4'-P-C4' energy: -60.309
flat angles P-C4'-P energy: -53.285
tors. eta vs tors. theta energy: -89.458
Dist. restrs. and SS energy: 1.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -1056.601025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.601025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.978483 (E_RNA)
where:
Base-Base interactions energy: -767.636
where: short stacking energy: -307.124
Base-Backbone interact. energy: 1.515
local terms energy: -293.857316
where:
bonds (distance) C4'-P energy: -55.550
bonds (distance) P-C4' energy: -57.180
flat angles C4'-P-C4' energy: -57.237
flat angles P-C4'-P energy: -37.168
tors. eta vs tors. theta energy: -86.723
Dist. restrs. and SS energy: 3.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -955.785865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.785865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.658590 (E_RNA)
where:
Base-Base interactions energy: -684.785
where: short stacking energy: -280.616
Base-Backbone interact. energy: -0.307
local terms energy: -281.846583
where:
bonds (distance) C4'-P energy: -56.532
bonds (distance) P-C4' energy: -61.203
flat angles C4'-P-C4' energy: -52.663
flat angles P-C4'-P energy: -35.443
tors. eta vs tors. theta energy: -76.005
Dist. restrs. and SS energy: 9.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -925.987768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.987768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.525456 (E_RNA)
where:
Base-Base interactions energy: -652.208
where: short stacking energy: -253.256
Base-Backbone interact. energy: 1.013
local terms energy: -279.330583
where:
bonds (distance) C4'-P energy: -45.729
bonds (distance) P-C4' energy: -61.138
flat angles C4'-P-C4' energy: -61.613
flat angles P-C4'-P energy: -39.297
tors. eta vs tors. theta energy: -71.554
Dist. restrs. and SS energy: 4.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -1304.946326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.946326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.026698 (E_RNA)
where:
Base-Base interactions energy: -935.830
where: short stacking energy: -390.934
Base-Backbone interact. energy: -0.938
local terms energy: -369.259250
where:
bonds (distance) C4'-P energy: -68.684
bonds (distance) P-C4' energy: -58.983
flat angles C4'-P-C4' energy: -76.610
flat angles P-C4'-P energy: -53.052
tors. eta vs tors. theta energy: -111.930
Dist. restrs. and SS energy: 1.080 (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: 225
Temperature: 0.950000
Total energy: -1280.574942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.574942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.261081 (E_RNA)
where:
Base-Base interactions energy: -902.679
where: short stacking energy: -371.620
Base-Backbone interact. energy: -0.537
local terms energy: -380.045173
where:
bonds (distance) C4'-P energy: -60.664
bonds (distance) P-C4' energy: -66.929
flat angles C4'-P-C4' energy: -80.251
flat angles P-C4'-P energy: -54.448
tors. eta vs tors. theta energy: -117.753
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: 3, replica: 7
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -1254.252087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.252087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.309277 (E_RNA)
where:
Base-Base interactions energy: -894.620
where: short stacking energy: -370.293
Base-Backbone interact. energy: -0.836
local terms energy: -359.852728
where:
bonds (distance) C4'-P energy: -61.778
bonds (distance) P-C4' energy: -59.093
flat angles C4'-P-C4' energy: -76.939
flat angles P-C4'-P energy: -47.297
tors. eta vs tors. theta energy: -114.745
Dist. restrs. and SS energy: 1.057 (S_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: 225
Temperature: 1.050000
Total energy: -1216.054989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.054989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.267127 (E_RNA)
where:
Base-Base interactions energy: -857.333
where: short stacking energy: -352.524
Base-Backbone interact. energy: 0.394
local terms energy: -360.327948
where:
bonds (distance) C4'-P energy: -64.720
bonds (distance) P-C4' energy: -66.863
flat angles C4'-P-C4' energy: -70.598
flat angles P-C4'-P energy: -50.809
tors. eta vs tors. theta energy: -107.339
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: 5, replica: 2
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -1168.399835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.399835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.536859 (E_RNA)
where:
Base-Base interactions energy: -819.835
where: short stacking energy: -339.152
Base-Backbone interact. energy: -0.497
local terms energy: -350.511587
where:
bonds (distance) C4'-P energy: -68.509
bonds (distance) P-C4' energy: -63.804
flat angles C4'-P-C4' energy: -70.250
flat angles P-C4'-P energy: -46.835
tors. eta vs tors. theta energy: -101.114
Dist. restrs. and SS energy: 1.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -1101.389924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.389924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.578148 (E_RNA)
where:
Base-Base interactions energy: -776.568
where: short stacking energy: -308.347
Base-Backbone interact. energy: -0.484
local terms energy: -325.526444
where:
bonds (distance) C4'-P energy: -60.975
bonds (distance) P-C4' energy: -62.304
flat angles C4'-P-C4' energy: -73.410
flat angles P-C4'-P energy: -47.787
tors. eta vs tors. theta energy: -81.050
Dist. restrs. and SS energy: 1.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -1059.425793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.425793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.042436 (E_RNA)
where:
Base-Base interactions energy: -753.586
where: short stacking energy: -293.466
Base-Backbone interact. energy: -0.630
local terms energy: -307.826178
where:
bonds (distance) C4'-P energy: -66.675
bonds (distance) P-C4' energy: -49.261
flat angles C4'-P-C4' energy: -61.637
flat angles P-C4'-P energy: -47.204
tors. eta vs tors. theta energy: -83.048
Dist. restrs. and SS energy: 2.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -1034.639561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.639561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.745874 (E_RNA)
where:
Base-Base interactions energy: -745.405
where: short stacking energy: -296.510
Base-Backbone interact. energy: -1.077
local terms energy: -290.264158
where:
bonds (distance) C4'-P energy: -53.743
bonds (distance) P-C4' energy: -54.399
flat angles C4'-P-C4' energy: -59.199
flat angles P-C4'-P energy: -42.781
tors. eta vs tors. theta energy: -80.143
Dist. restrs. and SS energy: 2.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 225
Temperature: 1.300000
Total energy: -996.580415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.580415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.963999 (E_RNA)
where:
Base-Base interactions energy: -741.316
where: short stacking energy: -285.203
Base-Backbone interact. energy: 5.960
local terms energy: -268.626776
where:
bonds (distance) C4'-P energy: -38.301
bonds (distance) P-C4' energy: -51.469
flat angles C4'-P-C4' energy: -65.671
flat angles P-C4'-P energy: -39.632
tors. eta vs tors. theta energy: -73.555
Dist. restrs. and SS energy: 5.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.018 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -896.625932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.625932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.344783 (E_RNA)
where:
Base-Base interactions energy: -663.508
where: short stacking energy: -234.762
Base-Backbone interact. energy: -1.036
local terms energy: -235.800695
where:
bonds (distance) C4'-P energy: -50.331
bonds (distance) P-C4' energy: -45.817
flat angles C4'-P-C4' energy: -48.970
flat angles P-C4'-P energy: -35.175
tors. eta vs tors. theta energy: -55.507
Dist. restrs. and SS energy: 3.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -1294.140053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.140053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.241073 (E_RNA)
where:
Base-Base interactions energy: -915.642
where: short stacking energy: -381.993
Base-Backbone interact. energy: -0.312
local terms energy: -379.286944
where:
bonds (distance) C4'-P energy: -66.362
bonds (distance) P-C4' energy: -63.178
flat angles C4'-P-C4' energy: -78.139
flat angles P-C4'-P energy: -63.260
tors. eta vs tors. theta energy: -108.348
Dist. restrs. and SS energy: 1.101 (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: 8
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -1266.014999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.014999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.480685 (E_RNA)
where:
Base-Base interactions energy: -891.955
where: short stacking energy: -357.542
Base-Backbone interact. energy: 0.714
local terms energy: -377.239718
where:
bonds (distance) C4'-P energy: -61.110
bonds (distance) P-C4' energy: -70.917
flat angles C4'-P-C4' energy: -74.498
flat angles P-C4'-P energy: -52.722
tors. eta vs tors. theta energy: -117.992
Dist. restrs. and SS energy: 2.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -1251.400411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.400411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.688484 (E_RNA)
where:
Base-Base interactions energy: -878.238
where: short stacking energy: -361.764
Base-Backbone interact. energy: -0.276
local terms energy: -373.174853
where:
bonds (distance) C4'-P energy: -53.738
bonds (distance) P-C4' energy: -71.305
flat angles C4'-P-C4' energy: -77.683
flat angles P-C4'-P energy: -54.791
tors. eta vs tors. theta energy: -115.658
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: 1
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -1198.785659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.785659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.053386 (E_RNA)
where:
Base-Base interactions energy: -860.862
where: short stacking energy: -351.766
Base-Backbone interact. energy: -1.381
local terms energy: -337.809465
where:
bonds (distance) C4'-P energy: -64.220
bonds (distance) P-C4' energy: -57.046
flat angles C4'-P-C4' energy: -67.898
flat angles P-C4'-P energy: -44.473
tors. eta vs tors. theta energy: -104.172
Dist. restrs. and SS energy: 1.268 (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: 9
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -1141.388259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.388259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.103655 (E_RNA)
where:
Base-Base interactions energy: -793.898
where: short stacking energy: -317.755
Base-Backbone interact. energy: -0.256
local terms energy: -349.949190
where:
bonds (distance) C4'-P energy: -61.186
bonds (distance) P-C4' energy: -65.826
flat angles C4'-P-C4' energy: -70.719
flat angles P-C4'-P energy: -52.384
tors. eta vs tors. theta energy: -99.834
Dist. restrs. and SS energy: 2.715 (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: 2
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -1158.595236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.595236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.513018 (E_RNA)
where:
Base-Base interactions energy: -848.902
where: short stacking energy: -335.481
Base-Backbone interact. energy: 1.675
local terms energy: -312.286044
where:
bonds (distance) C4'-P energy: -52.169
bonds (distance) P-C4' energy: -52.807
flat angles C4'-P-C4' energy: -67.380
flat angles P-C4'-P energy: -39.608
tors. eta vs tors. theta energy: -100.322
Dist. restrs. and SS energy: 0.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -1080.472389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.472389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.949727 (E_RNA)
where:
Base-Base interactions energy: -751.872
where: short stacking energy: -292.350
Base-Backbone interact. energy: -1.509
local terms energy: -328.569039
where:
bonds (distance) C4'-P energy: -59.144
bonds (distance) P-C4' energy: -66.262
flat angles C4'-P-C4' energy: -65.861
flat angles P-C4'-P energy: -47.990
tors. eta vs tors. theta energy: -89.311
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: 3
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -1024.649044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.649044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.854844 (E_RNA)
where:
Base-Base interactions energy: -721.810
where: short stacking energy: -281.413
Base-Backbone interact. energy: -0.488
local terms energy: -306.556391
where:
bonds (distance) C4'-P energy: -56.920
bonds (distance) P-C4' energy: -59.984
flat angles C4'-P-C4' energy: -64.160
flat angles P-C4'-P energy: -47.703
tors. eta vs tors. theta energy: -77.789
Dist. restrs. and SS energy: 4.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -992.382106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.382106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.712348 (E_RNA)
where:
Base-Base interactions energy: -707.648
where: short stacking energy: -270.205
Base-Backbone interact. energy: -1.264
local terms energy: -287.868487
where:
bonds (distance) C4'-P energy: -46.648
bonds (distance) P-C4' energy: -47.911
flat angles C4'-P-C4' energy: -66.499
flat angles P-C4'-P energy: -47.414
tors. eta vs tors. theta energy: -79.397
Dist. restrs. and SS energy: 4.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -934.216064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.216064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.072136 (E_RNA)
where:
Base-Base interactions energy: -671.588
where: short stacking energy: -264.931
Base-Backbone interact. energy: -0.286
local terms energy: -271.197430
where:
bonds (distance) C4'-P energy: -47.694
bonds (distance) P-C4' energy: -52.166
flat angles C4'-P-C4' energy: -61.432
flat angles P-C4'-P energy: -41.228
tors. eta vs tors. theta energy: -68.678
Dist. restrs. and SS energy: 8.856 (S_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: -1284.274464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.274464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.536311 (E_RNA)
where:
Base-Base interactions energy: -909.158
where: short stacking energy: -383.598
Base-Backbone interact. energy: -1.382
local terms energy: -374.996448
where:
bonds (distance) C4'-P energy: -65.455
bonds (distance) P-C4' energy: -71.884
flat angles C4'-P-C4' energy: -74.069
flat angles P-C4'-P energy: -53.219
tors. eta vs tors. theta energy: -110.369
Dist. restrs. and SS energy: 1.262 (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: 7
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -1265.728043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.728043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.116471 (E_RNA)
where:
Base-Base interactions energy: -898.683
where: short stacking energy: -371.085
Base-Backbone interact. energy: -2.463
local terms energy: -364.970652
where:
bonds (distance) C4'-P energy: -62.385
bonds (distance) P-C4' energy: -64.614
flat angles C4'-P-C4' energy: -77.418
flat angles P-C4'-P energy: -55.042
tors. eta vs tors. theta energy: -105.512
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: 227
Temperature: 1.000000
Total energy: -1257.144968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.144968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.803827 (E_RNA)
where:
Base-Base interactions energy: -894.687
where: short stacking energy: -366.084
Base-Backbone interact. energy: -0.769
local terms energy: -362.347540
where:
bonds (distance) C4'-P energy: -58.318
bonds (distance) P-C4' energy: -67.925
flat angles C4'-P-C4' energy: -72.244
flat angles P-C4'-P energy: -54.741
tors. eta vs tors. theta energy: -109.120
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: 4, replica: 1
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -1206.520068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.520068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.005468 (E_RNA)
where:
Base-Base interactions energy: -851.117
where: short stacking energy: -349.218
Base-Backbone interact. energy: 0.412
local terms energy: -358.300651
where:
bonds (distance) C4'-P energy: -58.348
bonds (distance) P-C4' energy: -70.490
flat angles C4'-P-C4' energy: -71.664
flat angles P-C4'-P energy: -46.572
tors. eta vs tors. theta energy: -111.227
Dist. restrs. and SS energy: 2.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -1157.638241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.638241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.564345 (E_RNA)
where:
Base-Base interactions energy: -816.921
where: short stacking energy: -332.408
Base-Backbone interact. energy: -0.345
local terms energy: -341.298424
where:
bonds (distance) C4'-P energy: -54.159
bonds (distance) P-C4' energy: -55.996
flat angles C4'-P-C4' energy: -72.408
flat angles P-C4'-P energy: -52.528
tors. eta vs tors. theta energy: -106.207
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: 6, replica: 2
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -1122.910077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.910077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.179219 (E_RNA)
where:
Base-Base interactions energy: -796.520
where: short stacking energy: -311.614
Base-Backbone interact. energy: 0.291
local terms energy: -329.950194
where:
bonds (distance) C4'-P energy: -58.134
bonds (distance) P-C4' energy: -55.647
flat angles C4'-P-C4' energy: -70.883
flat angles P-C4'-P energy: -46.858
tors. eta vs tors. theta energy: -98.429
Dist. restrs. and SS energy: 3.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -1046.333366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.333366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.005648 (E_RNA)
where:
Base-Base interactions energy: -744.587
where: short stacking energy: -287.281
Base-Backbone interact. energy: -1.688
local terms energy: -303.730535
where:
bonds (distance) C4'-P energy: -67.606
bonds (distance) P-C4' energy: -53.097
flat angles C4'-P-C4' energy: -67.499
flat angles P-C4'-P energy: -39.837
tors. eta vs tors. theta energy: -75.692
Dist. restrs. and SS energy: 3.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -1042.773954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.773954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.318069 (E_RNA)
where:
Base-Base interactions energy: -745.558
where: short stacking energy: -288.325
Base-Backbone interact. energy: 3.753
local terms energy: -302.525164
where:
bonds (distance) C4'-P energy: -55.293
bonds (distance) P-C4' energy: -53.855
flat angles C4'-P-C4' energy: -68.381
flat angles P-C4'-P energy: -44.379
tors. eta vs tors. theta energy: -80.617
Dist. restrs. and SS energy: 1.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -985.955501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.955501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.341113 (E_RNA)
where:
Base-Base interactions energy: -721.667
where: short stacking energy: -284.377
Base-Backbone interact. energy: -1.846
local terms energy: -266.828988
where:
bonds (distance) C4'-P energy: -55.799
bonds (distance) P-C4' energy: -55.507
flat angles C4'-P-C4' energy: -54.066
flat angles P-C4'-P energy: -33.798
tors. eta vs tors. theta energy: -67.659
Dist. restrs. and SS energy: 4.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -910.503340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.503340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.426207 (E_RNA)
where:
Base-Base interactions energy: -636.433
where: short stacking energy: -233.708
Base-Backbone interact. energy: -0.178
local terms energy: -281.814765
where:
bonds (distance) C4'-P energy: -55.633
bonds (distance) P-C4' energy: -62.694
flat angles C4'-P-C4' energy: -68.398
flat angles P-C4'-P energy: -25.818
tors. eta vs tors. theta energy: -69.272
Dist. restrs. and SS energy: 7.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -1287.777237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.777237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.228907 (E_RNA)
where:
Base-Base interactions energy: -909.437
where: short stacking energy: -385.244
Base-Backbone interact. energy: -0.676
local terms energy: -379.116242
where:
bonds (distance) C4'-P energy: -56.895
bonds (distance) P-C4' energy: -69.343
flat angles C4'-P-C4' energy: -79.536
flat angles P-C4'-P energy: -59.775
tors. eta vs tors. theta energy: -113.568
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: 2, replica: 7
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -1289.621155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.621155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.767815 (E_RNA)
where:
Base-Base interactions energy: -898.617
where: short stacking energy: -374.898
Base-Backbone interact. energy: -0.820
local terms energy: -391.330409
where:
bonds (distance) C4'-P energy: -66.738
bonds (distance) P-C4' energy: -71.866
flat angles C4'-P-C4' energy: -82.275
flat angles P-C4'-P energy: -51.263
tors. eta vs tors. theta energy: -119.188
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: 3, replica: 8
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -1250.991800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.991800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.800355 (E_RNA)
where:
Base-Base interactions energy: -875.793
where: short stacking energy: -355.252
Base-Backbone interact. energy: -1.208
local terms energy: -374.799502
where:
bonds (distance) C4'-P energy: -54.315
bonds (distance) P-C4' energy: -70.831
flat angles C4'-P-C4' energy: -78.001
flat angles P-C4'-P energy: -59.426
tors. eta vs tors. theta energy: -112.226
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: 4, replica: 1
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -1217.929850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.929850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.240472 (E_RNA)
where:
Base-Base interactions energy: -875.198
where: short stacking energy: -362.413
Base-Backbone interact. energy: -0.488
local terms energy: -343.553706
where:
bonds (distance) C4'-P energy: -61.171
bonds (distance) P-C4' energy: -58.505
flat angles C4'-P-C4' energy: -68.053
flat angles P-C4'-P energy: -47.313
tors. eta vs tors. theta energy: -108.511
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: 5, replica: 9
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -1143.276799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.276799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.929743 (E_RNA)
where:
Base-Base interactions energy: -810.082
where: short stacking energy: -321.193
Base-Backbone interact. energy: -0.203
local terms energy: -333.645240
where:
bonds (distance) C4'-P energy: -48.120
bonds (distance) P-C4' energy: -54.615
flat angles C4'-P-C4' energy: -75.469
flat angles P-C4'-P energy: -50.797
tors. eta vs tors. theta energy: -104.644
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: 2
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -1124.588937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.588937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.046449 (E_RNA)
where:
Base-Base interactions energy: -807.932
where: short stacking energy: -318.604
Base-Backbone interact. energy: -0.060
local terms energy: -317.054702
where:
bonds (distance) C4'-P energy: -55.515
bonds (distance) P-C4' energy: -56.484
flat angles C4'-P-C4' energy: -70.625
flat angles P-C4'-P energy: -44.868
tors. eta vs tors. theta energy: -89.564
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: 4
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -1045.001701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.001701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.395779 (E_RNA)
where:
Base-Base interactions energy: -748.199
where: short stacking energy: -294.140
Base-Backbone interact. energy: -0.809
local terms energy: -301.388021
where:
bonds (distance) C4'-P energy: -60.310
bonds (distance) P-C4' energy: -56.429
flat angles C4'-P-C4' energy: -60.626
flat angles P-C4'-P energy: -41.890
tors. eta vs tors. theta energy: -82.133
Dist. restrs. and SS energy: 5.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -1004.765380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.765380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.322066 (E_RNA)
where:
Base-Base interactions energy: -713.676
where: short stacking energy: -283.873
Base-Backbone interact. energy: -5.516
local terms energy: -289.130133
where:
bonds (distance) C4'-P energy: -48.109
bonds (distance) P-C4' energy: -62.662
flat angles C4'-P-C4' energy: -61.027
flat angles P-C4'-P energy: -44.895
tors. eta vs tors. theta energy: -72.438
Dist. restrs. and SS energy: 3.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -1002.758428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.758428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.291870 (E_RNA)
where:
Base-Base interactions energy: -724.898
where: short stacking energy: -279.251
Base-Backbone interact. energy: -1.907
local terms energy: -277.486222
where:
bonds (distance) C4'-P energy: -58.099
bonds (distance) P-C4' energy: -45.214
flat angles C4'-P-C4' energy: -64.396
flat angles P-C4'-P energy: -34.074
tors. eta vs tors. theta energy: -75.702
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: 10
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -876.944030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.944030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.740320 (E_RNA)
where:
Base-Base interactions energy: -641.197
where: short stacking energy: -241.663
Base-Backbone interact. energy: 4.117
local terms energy: -253.660705
where:
bonds (distance) C4'-P energy: -45.732
bonds (distance) P-C4' energy: -62.609
flat angles C4'-P-C4' energy: -61.416
flat angles P-C4'-P energy: -36.846
tors. eta vs tors. theta energy: -47.057
Dist. restrs. and SS energy: 13.796 (S_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: -1286.781058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.781058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.468170 (E_RNA)
where:
Base-Base interactions energy: -907.191
where: short stacking energy: -377.303
Base-Backbone interact. energy: -0.994
local terms energy: -380.282682
where:
bonds (distance) C4'-P energy: -63.025
bonds (distance) P-C4' energy: -69.665
flat angles C4'-P-C4' energy: -79.273
flat angles P-C4'-P energy: -57.543
tors. eta vs tors. theta energy: -110.777
Dist. restrs. and SS energy: 1.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -1306.039524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.039524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.359269 (E_RNA)
where:
Base-Base interactions energy: -917.877
where: short stacking energy: -372.613
Base-Backbone interact. energy: 0.468
local terms energy: -388.950105
where:
bonds (distance) C4'-P energy: -65.096
bonds (distance) P-C4' energy: -68.463
flat angles C4'-P-C4' energy: -80.077
flat angles P-C4'-P energy: -54.860
tors. eta vs tors. theta energy: -120.454
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -1266.323402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.323402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.903230 (E_RNA)
where:
Base-Base interactions energy: -893.448
where: short stacking energy: -368.611
Base-Backbone interact. energy: -1.861
local terms energy: -372.593977
where:
bonds (distance) C4'-P energy: -63.192
bonds (distance) P-C4' energy: -52.872
flat angles C4'-P-C4' energy: -81.066
flat angles P-C4'-P energy: -59.664
tors. eta vs tors. theta energy: -115.799
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: 4, replica: 1
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -1209.293591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.293591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.754482 (E_RNA)
where:
Base-Base interactions energy: -860.495
where: short stacking energy: -356.416
Base-Backbone interact. energy: -1.618
local terms energy: -348.641505
where:
bonds (distance) C4'-P energy: -64.400
bonds (distance) P-C4' energy: -53.076
flat angles C4'-P-C4' energy: -74.847
flat angles P-C4'-P energy: -45.394
tors. eta vs tors. theta energy: -110.925
Dist. restrs. and SS energy: 1.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -1137.837087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.837087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.658418 (E_RNA)
where:
Base-Base interactions energy: -825.244
where: short stacking energy: -341.592
Base-Backbone interact. energy: -0.576
local terms energy: -312.838920
where:
bonds (distance) C4'-P energy: -45.830
bonds (distance) P-C4' energy: -65.744
flat angles C4'-P-C4' energy: -61.153
flat angles P-C4'-P energy: -43.287
tors. eta vs tors. theta energy: -96.825
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: 2
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -1138.840044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.840044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.475542 (E_RNA)
where:
Base-Base interactions energy: -810.757
where: short stacking energy: -325.550
Base-Backbone interact. energy: -0.434
local terms energy: -329.285194
where:
bonds (distance) C4'-P energy: -58.514
bonds (distance) P-C4' energy: -61.003
flat angles C4'-P-C4' energy: -59.432
flat angles P-C4'-P energy: -54.088
tors. eta vs tors. theta energy: -96.248
Dist. restrs. and SS energy: 1.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -1075.812804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.812804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.998912 (E_RNA)
where:
Base-Base interactions energy: -772.383
where: short stacking energy: -313.791
Base-Backbone interact. energy: 3.220
local terms energy: -308.836351
where:
bonds (distance) C4'-P energy: -53.947
bonds (distance) P-C4' energy: -50.949
flat angles C4'-P-C4' energy: -75.231
flat angles P-C4'-P energy: -37.698
tors. eta vs tors. theta energy: -91.011
Dist. restrs. and SS energy: 2.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -1002.174582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.174582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.754644 (E_RNA)
where:
Base-Base interactions energy: -735.290
where: short stacking energy: -290.235
Base-Backbone interact. energy: -0.128
local terms energy: -276.336122
where:
bonds (distance) C4'-P energy: -55.538
bonds (distance) P-C4' energy: -53.422
flat angles C4'-P-C4' energy: -43.299
flat angles P-C4'-P energy: -48.641
tors. eta vs tors. theta energy: -75.437
Dist. restrs. and SS energy: 9.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -959.345065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.345065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.728575 (E_RNA)
where:
Base-Base interactions energy: -689.974
where: short stacking energy: -279.799
Base-Backbone interact. energy: 2.126
local terms energy: -276.881072
where:
bonds (distance) C4'-P energy: -52.903
bonds (distance) P-C4' energy: -50.834
flat angles C4'-P-C4' energy: -59.115
flat angles P-C4'-P energy: -46.340
tors. eta vs tors. theta energy: -67.688
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: 10, replica: 10
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -910.429869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.429869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.393574 (E_RNA)
where:
Base-Base interactions energy: -662.543
where: short stacking energy: -274.566
Base-Backbone interact. energy: 2.885
local terms energy: -267.735636
where:
bonds (distance) C4'-P energy: -45.147
bonds (distance) P-C4' energy: -47.079
flat angles C4'-P-C4' energy: -60.455
flat angles P-C4'-P energy: -47.651
tors. eta vs tors. theta energy: -67.403
Dist. restrs. and SS energy: 16.964 (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: 8
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -1308.968420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.968420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.605006 (E_RNA)
where:
Base-Base interactions energy: -912.380
where: short stacking energy: -378.866
Base-Backbone interact. energy: -2.009
local terms energy: -395.215726
where:
bonds (distance) C4'-P energy: -66.114
bonds (distance) P-C4' energy: -73.983
flat angles C4'-P-C4' energy: -80.689
flat angles P-C4'-P energy: -58.976
tors. eta vs tors. theta energy: -115.453
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: 2, replica: 5
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -1271.418668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.418668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.010974 (E_RNA)
where:
Base-Base interactions energy: -904.726
where: short stacking energy: -384.673
Base-Backbone interact. energy: -0.611
local terms energy: -366.674236
where:
bonds (distance) C4'-P energy: -60.887
bonds (distance) P-C4' energy: -55.816
flat angles C4'-P-C4' energy: -78.039
flat angles P-C4'-P energy: -54.671
tors. eta vs tors. theta energy: -117.261
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: 3, replica: 7
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -1246.126457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.126457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.794264 (E_RNA)
where:
Base-Base interactions energy: -890.019
where: short stacking energy: -364.856
Base-Backbone interact. energy: 0.349
local terms energy: -357.124679
where:
bonds (distance) C4'-P energy: -62.955
bonds (distance) P-C4' energy: -57.226
flat angles C4'-P-C4' energy: -71.712
flat angles P-C4'-P energy: -52.093
tors. eta vs tors. theta energy: -113.139
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: 4, replica: 1
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -1208.046222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.046222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.978291 (E_RNA)
where:
Base-Base interactions energy: -861.399
where: short stacking energy: -335.125
Base-Backbone interact. energy: 2.726
local terms energy: -350.305261
where:
bonds (distance) C4'-P energy: -70.098
bonds (distance) P-C4' energy: -59.716
flat angles C4'-P-C4' energy: -71.195
flat angles P-C4'-P energy: -46.062
tors. eta vs tors. theta energy: -103.233
Dist. restrs. and SS energy: 0.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -1146.947934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.947934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.720910 (E_RNA)
where:
Base-Base interactions energy: -812.399
where: short stacking energy: -334.677
Base-Backbone interact. energy: -0.500
local terms energy: -334.822694
where:
bonds (distance) C4'-P energy: -62.199
bonds (distance) P-C4' energy: -50.044
flat angles C4'-P-C4' energy: -70.018
flat angles P-C4'-P energy: -50.144
tors. eta vs tors. theta energy: -102.419
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -1122.963370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.963370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.631985 (E_RNA)
where:
Base-Base interactions energy: -816.288
where: short stacking energy: -327.420
Base-Backbone interact. energy: -0.233
local terms energy: -308.110737
where:
bonds (distance) C4'-P energy: -51.343
bonds (distance) P-C4' energy: -51.207
flat angles C4'-P-C4' energy: -74.337
flat angles P-C4'-P energy: -34.671
tors. eta vs tors. theta energy: -96.553
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: 4
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -1089.592870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.592870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.883835 (E_RNA)
where:
Base-Base interactions energy: -772.771
where: short stacking energy: -309.329
Base-Backbone interact. energy: -0.228
local terms energy: -318.885105
where:
bonds (distance) C4'-P energy: -57.360
bonds (distance) P-C4' energy: -63.320
flat angles C4'-P-C4' energy: -63.569
flat angles P-C4'-P energy: -47.500
tors. eta vs tors. theta energy: -87.136
Dist. restrs. and SS energy: 2.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -1007.368138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.368138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.367367 (E_RNA)
where:
Base-Base interactions energy: -729.596
where: short stacking energy: -275.884
Base-Backbone interact. energy: 1.837
local terms energy: -283.607939
where:
bonds (distance) C4'-P energy: -55.646
bonds (distance) P-C4' energy: -56.166
flat angles C4'-P-C4' energy: -55.438
flat angles P-C4'-P energy: -40.305
tors. eta vs tors. theta energy: -76.053
Dist. restrs. and SS energy: 3.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -941.277043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.277043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.287573 (E_RNA)
where:
Base-Base interactions energy: -658.465
where: short stacking energy: -257.390
Base-Backbone interact. energy: 2.494
local terms energy: -290.316289
where:
bonds (distance) C4'-P energy: -56.151
bonds (distance) P-C4' energy: -63.319
flat angles C4'-P-C4' energy: -55.562
flat angles P-C4'-P energy: -48.263
tors. eta vs tors. theta energy: -67.022
Dist. restrs. and SS energy: 5.011 (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: 10
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -914.748845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.748845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.135667 (E_RNA)
where:
Base-Base interactions energy: -648.888
where: short stacking energy: -254.303
Base-Backbone interact. energy: -0.539
local terms energy: -271.708657
where:
bonds (distance) C4'-P energy: -52.276
bonds (distance) P-C4' energy: -55.782
flat angles C4'-P-C4' energy: -56.743
flat angles P-C4'-P energy: -42.850
tors. eta vs tors. theta energy: -64.058
Dist. restrs. and SS energy: 6.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -1333.744702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.744702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.376114 (E_RNA)
where:
Base-Base interactions energy: -941.597
where: short stacking energy: -396.465
Base-Backbone interact. energy: 0.929
local terms energy: -393.708444
where:
bonds (distance) C4'-P energy: -69.876
bonds (distance) P-C4' energy: -63.806
flat angles C4'-P-C4' energy: -83.857
flat angles P-C4'-P energy: -57.674
tors. eta vs tors. theta energy: -118.495
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: 2, replica: 7
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -1287.139255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.139255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.743037 (E_RNA)
where:
Base-Base interactions energy: -913.845
where: short stacking energy: -382.006
Base-Backbone interact. energy: 2.441
local terms energy: -376.338274
where:
bonds (distance) C4'-P energy: -63.317
bonds (distance) P-C4' energy: -59.653
flat angles C4'-P-C4' energy: -81.331
flat angles P-C4'-P energy: -50.821
tors. eta vs tors. theta energy: -121.217
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: 3, replica: 5
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -1263.811417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.811417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.649299 (E_RNA)
where:
Base-Base interactions energy: -885.044
where: short stacking energy: -365.671
Base-Backbone interact. energy: -0.961
local terms energy: -378.644707
where:
bonds (distance) C4'-P energy: -69.151
bonds (distance) P-C4' energy: -67.849
flat angles C4'-P-C4' energy: -79.209
flat angles P-C4'-P energy: -49.050
tors. eta vs tors. theta energy: -113.385
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: 4, replica: 1
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -1189.417885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.417885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.201190 (E_RNA)
where:
Base-Base interactions energy: -839.492
where: short stacking energy: -325.322
Base-Backbone interact. energy: 0.142
local terms energy: -350.851312
where:
bonds (distance) C4'-P energy: -69.924
bonds (distance) P-C4' energy: -69.611
flat angles C4'-P-C4' energy: -68.098
flat angles P-C4'-P energy: -49.512
tors. eta vs tors. theta energy: -93.707
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -1143.714343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.714343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.976637 (E_RNA)
where:
Base-Base interactions energy: -811.103
where: short stacking energy: -332.689
Base-Backbone interact. energy: 1.323
local terms energy: -335.197047
where:
bonds (distance) C4'-P energy: -47.238
bonds (distance) P-C4' energy: -67.053
flat angles C4'-P-C4' energy: -71.612
flat angles P-C4'-P energy: -52.947
tors. eta vs tors. theta energy: -96.347
Dist. restrs. and SS energy: 1.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -1120.998930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.998930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.163017 (E_RNA)
where:
Base-Base interactions energy: -794.638
where: short stacking energy: -323.624
Base-Backbone interact. energy: 2.619
local terms energy: -330.144077
where:
bonds (distance) C4'-P energy: -53.978
bonds (distance) P-C4' energy: -58.116
flat angles C4'-P-C4' energy: -70.919
flat angles P-C4'-P energy: -47.833
tors. eta vs tors. theta energy: -99.298
Dist. restrs. and SS energy: 1.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -1092.302797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.302797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.051552 (E_RNA)
where:
Base-Base interactions energy: -772.246
where: short stacking energy: -302.814
Base-Backbone interact. energy: -0.408
local terms energy: -321.397979
where:
bonds (distance) C4'-P energy: -58.299
bonds (distance) P-C4' energy: -51.334
flat angles C4'-P-C4' energy: -80.357
flat angles P-C4'-P energy: -48.420
tors. eta vs tors. theta energy: -82.988
Dist. restrs. and SS energy: 1.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -1019.134806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.134806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.617691 (E_RNA)
where:
Base-Base interactions energy: -729.682
where: short stacking energy: -283.754
Base-Backbone interact. energy: -0.216
local terms energy: -294.719941
where:
bonds (distance) C4'-P energy: -51.104
bonds (distance) P-C4' energy: -53.452
flat angles C4'-P-C4' energy: -60.174
flat angles P-C4'-P energy: -47.723
tors. eta vs tors. theta energy: -82.268
Dist. restrs. and SS energy: 5.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -990.882010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.882010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.236754 (E_RNA)
where:
Base-Base interactions energy: -708.683
where: short stacking energy: -285.864
Base-Backbone interact. energy: -1.114
local terms energy: -284.439690
where:
bonds (distance) C4'-P energy: -52.030
bonds (distance) P-C4' energy: -54.759
flat angles C4'-P-C4' energy: -63.908
flat angles P-C4'-P energy: -34.166
tors. eta vs tors. theta energy: -79.577
Dist. restrs. and SS energy: 3.355 (S_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: 231
Temperature: 1.350000
Total energy: -941.445563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.445563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.090759 (E_RNA)
where:
Base-Base interactions energy: -668.012
where: short stacking energy: -251.014
Base-Backbone interact. energy: -2.216
local terms energy: -276.862318
where:
bonds (distance) C4'-P energy: -54.569
bonds (distance) P-C4' energy: -58.977
flat angles C4'-P-C4' energy: -57.776
flat angles P-C4'-P energy: -39.622
tors. eta vs tors. theta energy: -65.918
Dist. restrs. and SS energy: 5.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -1290.828678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.828678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.427458 (E_RNA)
where:
Base-Base interactions energy: -919.875
where: short stacking energy: -364.338
Base-Backbone interact. energy: -1.071
local terms energy: -370.481308
where:
bonds (distance) C4'-P energy: -64.105
bonds (distance) P-C4' energy: -66.355
flat angles C4'-P-C4' energy: -75.469
flat angles P-C4'-P energy: -49.396
tors. eta vs tors. theta energy: -115.156
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: 2, replica: 7
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -1285.463503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.463503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.915298 (E_RNA)
where:
Base-Base interactions energy: -902.899
where: short stacking energy: -371.885
Base-Backbone interact. energy: -0.071
local terms energy: -382.945382
where:
bonds (distance) C4'-P energy: -69.540
bonds (distance) P-C4' energy: -64.922
flat angles C4'-P-C4' energy: -79.587
flat angles P-C4'-P energy: -59.250
tors. eta vs tors. theta energy: -109.647
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: 3, replica: 5
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -1252.182768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.182768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.605850 (E_RNA)
where:
Base-Base interactions energy: -888.288
where: short stacking energy: -384.280
Base-Backbone interact. energy: -0.470
local terms energy: -364.847789
where:
bonds (distance) C4'-P energy: -52.045
bonds (distance) P-C4' energy: -68.363
flat angles C4'-P-C4' energy: -70.582
flat angles P-C4'-P energy: -53.033
tors. eta vs tors. theta energy: -120.825
Dist. restrs. and SS energy: 1.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -1194.183327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.183327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.305423 (E_RNA)
where:
Base-Base interactions energy: -845.846
where: short stacking energy: -344.400
Base-Backbone interact. energy: -1.276
local terms energy: -348.183404
where:
bonds (distance) C4'-P energy: -56.469
bonds (distance) P-C4' energy: -61.958
flat angles C4'-P-C4' energy: -76.229
flat angles P-C4'-P energy: -52.627
tors. eta vs tors. theta energy: -100.901
Dist. restrs. and SS energy: 1.122 (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: 2
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -1110.056350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.056350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.717637 (E_RNA)
where:
Base-Base interactions energy: -783.269
where: short stacking energy: -317.144
Base-Backbone interact. energy: -0.187
local terms energy: -328.262597
where:
bonds (distance) C4'-P energy: -52.836
bonds (distance) P-C4' energy: -74.519
flat angles C4'-P-C4' energy: -71.060
flat angles P-C4'-P energy: -36.349
tors. eta vs tors. theta energy: -93.498
Dist. restrs. and SS energy: 1.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -1125.395522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.395522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.830991 (E_RNA)
where:
Base-Base interactions energy: -775.312
where: short stacking energy: -313.521
Base-Backbone interact. energy: -1.522
local terms energy: -348.997056
where:
bonds (distance) C4'-P energy: -69.025
bonds (distance) P-C4' energy: -58.901
flat angles C4'-P-C4' energy: -77.435
flat angles P-C4'-P energy: -53.770
tors. eta vs tors. theta energy: -89.866
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: 7, replica: 4
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -1057.093441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.093441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.099126 (E_RNA)
where:
Base-Base interactions energy: -744.112
where: short stacking energy: -300.516
Base-Backbone interact. energy: 2.846
local terms energy: -320.832816
where:
bonds (distance) C4'-P energy: -64.971
bonds (distance) P-C4' energy: -56.716
flat angles C4'-P-C4' energy: -71.970
flat angles P-C4'-P energy: -53.592
tors. eta vs tors. theta energy: -73.584
Dist. restrs. and SS energy: 5.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -1043.583954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.583954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.635122 (E_RNA)
where:
Base-Base interactions energy: -752.215
where: short stacking energy: -298.624
Base-Backbone interact. energy: -2.686
local terms energy: -292.734251
where:
bonds (distance) C4'-P energy: -49.444
bonds (distance) P-C4' energy: -53.288
flat angles C4'-P-C4' energy: -55.089
flat angles P-C4'-P energy: -47.626
tors. eta vs tors. theta energy: -87.287
Dist. restrs. and SS energy: 4.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -933.204053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.204053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.292439 (E_RNA)
where:
Base-Base interactions energy: -671.541
where: short stacking energy: -246.252
Base-Backbone interact. energy: 3.230
local terms energy: -284.981927
where:
bonds (distance) C4'-P energy: -47.859
bonds (distance) P-C4' energy: -58.470
flat angles C4'-P-C4' energy: -62.126
flat angles P-C4'-P energy: -46.505
tors. eta vs tors. theta energy: -70.022
Dist. restrs. and SS energy: 20.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -919.330441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.330441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.511563 (E_RNA)
where:
Base-Base interactions energy: -672.355
where: short stacking energy: -264.172
Base-Backbone interact. energy: 1.475
local terms energy: -256.632432
where:
bonds (distance) C4'-P energy: -56.221
bonds (distance) P-C4' energy: -40.260
flat angles C4'-P-C4' energy: -52.728
flat angles P-C4'-P energy: -46.544
tors. eta vs tors. theta energy: -60.881
Dist. restrs. and SS energy: 8.181 (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: 8
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -1308.440594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.440594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.200506 (E_RNA)
where:
Base-Base interactions energy: -928.152
where: short stacking energy: -391.831
Base-Backbone interact. energy: -0.023
local terms energy: -381.024612
where:
bonds (distance) C4'-P energy: -68.813
bonds (distance) P-C4' energy: -69.426
flat angles C4'-P-C4' energy: -78.052
flat angles P-C4'-P energy: -48.540
tors. eta vs tors. theta energy: -116.193
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: 2, replica: 7
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -1283.708623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.708623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.463709 (E_RNA)
where:
Base-Base interactions energy: -915.466
where: short stacking energy: -373.370
Base-Backbone interact. energy: 3.351
local terms energy: -372.348722
where:
bonds (distance) C4'-P energy: -56.116
bonds (distance) P-C4' energy: -71.841
flat angles C4'-P-C4' energy: -82.424
flat angles P-C4'-P energy: -53.397
tors. eta vs tors. theta energy: -108.571
Dist. restrs. and SS energy: 0.755 (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: 5
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -1268.663481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.663481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.219339 (E_RNA)
where:
Base-Base interactions energy: -888.385
where: short stacking energy: -366.447
Base-Backbone interact. energy: -0.644
local terms energy: -380.190025
where:
bonds (distance) C4'-P energy: -61.560
bonds (distance) P-C4' energy: -67.478
flat angles C4'-P-C4' energy: -75.884
flat angles P-C4'-P energy: -54.487
tors. eta vs tors. theta energy: -120.782
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: 1
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -1213.406871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.406871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.841456 (E_RNA)
where:
Base-Base interactions energy: -859.766
where: short stacking energy: -360.975
Base-Backbone interact. energy: -0.889
local terms energy: -354.186465
where:
bonds (distance) C4'-P energy: -64.103
bonds (distance) P-C4' energy: -58.077
flat angles C4'-P-C4' energy: -74.264
flat angles P-C4'-P energy: -50.764
tors. eta vs tors. theta energy: -106.978
Dist. restrs. and SS energy: 1.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -1157.972607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.972607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.195594 (E_RNA)
where:
Base-Base interactions energy: -813.306
where: short stacking energy: -334.886
Base-Backbone interact. energy: -1.073
local terms energy: -344.816933
where:
bonds (distance) C4'-P energy: -58.577
bonds (distance) P-C4' energy: -61.198
flat angles C4'-P-C4' energy: -68.617
flat angles P-C4'-P energy: -53.757
tors. eta vs tors. theta energy: -102.668
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: 6, replica: 9
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -1099.657666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.657666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.811519 (E_RNA)
where:
Base-Base interactions energy: -789.908
where: short stacking energy: -325.067
Base-Backbone interact. energy: -0.420
local terms energy: -310.484026
where:
bonds (distance) C4'-P energy: -45.129
bonds (distance) P-C4' energy: -62.755
flat angles C4'-P-C4' energy: -70.141
flat angles P-C4'-P energy: -43.918
tors. eta vs tors. theta energy: -88.540
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: 4
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -1081.282744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.282744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.843087 (E_RNA)
where:
Base-Base interactions energy: -769.139
where: short stacking energy: -279.303
Base-Backbone interact. energy: -0.256
local terms energy: -313.447801
where:
bonds (distance) C4'-P energy: -62.920
bonds (distance) P-C4' energy: -58.551
flat angles C4'-P-C4' energy: -63.940
flat angles P-C4'-P energy: -53.914
tors. eta vs tors. theta energy: -74.122
Dist. restrs. and SS energy: 1.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -1026.122653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.122653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.192430 (E_RNA)
where:
Base-Base interactions energy: -740.801
where: short stacking energy: -293.706
Base-Backbone interact. energy: -0.992
local terms energy: -287.399137
where:
bonds (distance) C4'-P energy: -43.391
bonds (distance) P-C4' energy: -53.995
flat angles C4'-P-C4' energy: -61.285
flat angles P-C4'-P energy: -37.506
tors. eta vs tors. theta energy: -91.223
Dist. restrs. and SS energy: 3.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -990.338103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.338103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.531034 (E_RNA)
where:
Base-Base interactions energy: -685.880
where: short stacking energy: -275.720
Base-Backbone interact. energy: -1.562
local terms energy: -312.088498
where:
bonds (distance) C4'-P energy: -66.172
bonds (distance) P-C4' energy: -65.029
flat angles C4'-P-C4' energy: -60.914
flat angles P-C4'-P energy: -37.936
tors. eta vs tors. theta energy: -82.036
Dist. restrs. and SS energy: 9.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -934.242925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.242925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.854089 (E_RNA)
where:
Base-Base interactions energy: -669.358
where: short stacking energy: -260.025
Base-Backbone interact. energy: 2.265
local terms energy: -274.760857
where:
bonds (distance) C4'-P energy: -52.493
bonds (distance) P-C4' energy: -49.451
flat angles C4'-P-C4' energy: -60.312
flat angles P-C4'-P energy: -42.092
tors. eta vs tors. theta energy: -70.413
Dist. restrs. and SS energy: 7.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -1296.715714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.715714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.223431 (E_RNA)
where:
Base-Base interactions energy: -916.608
where: short stacking energy: -382.585
Base-Backbone interact. energy: -0.682
local terms energy: -379.933909
where:
bonds (distance) C4'-P energy: -58.073
bonds (distance) P-C4' energy: -60.062
flat angles C4'-P-C4' energy: -80.324
flat angles P-C4'-P energy: -59.178
tors. eta vs tors. theta energy: -122.297
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: 2, replica: 7
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -1275.023547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.023547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.995280 (E_RNA)
where:
Base-Base interactions energy: -911.166
where: short stacking energy: -385.041
Base-Backbone interact. energy: 0.156
local terms energy: -364.985334
where:
bonds (distance) C4'-P energy: -58.628
bonds (distance) P-C4' energy: -66.397
flat angles C4'-P-C4' energy: -77.163
flat angles P-C4'-P energy: -50.306
tors. eta vs tors. theta energy: -112.493
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: 3, replica: 5
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -1259.871944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.871944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.740539 (E_RNA)
where:
Base-Base interactions energy: -888.915
where: short stacking energy: -356.990
Base-Backbone interact. energy: -0.516
local terms energy: -372.309188
where:
bonds (distance) C4'-P energy: -60.017
bonds (distance) P-C4' energy: -69.095
flat angles C4'-P-C4' energy: -77.543
flat angles P-C4'-P energy: -46.580
tors. eta vs tors. theta energy: -119.074
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: 4, replica: 1
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -1220.260123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.260123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.090651 (E_RNA)
where:
Base-Base interactions energy: -873.416
where: short stacking energy: -357.273
Base-Backbone interact. energy: -0.372
local terms energy: -347.303303
where:
bonds (distance) C4'-P energy: -51.678
bonds (distance) P-C4' energy: -62.035
flat angles C4'-P-C4' energy: -74.820
flat angles P-C4'-P energy: -57.095
tors. eta vs tors. theta energy: -101.675
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: 5, replica: 2
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -1186.175801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.175801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.849623 (E_RNA)
where:
Base-Base interactions energy: -854.186
where: short stacking energy: -337.509
Base-Backbone interact. energy: 0.633
local terms energy: -333.296551
where:
bonds (distance) C4'-P energy: -63.942
bonds (distance) P-C4' energy: -47.548
flat angles C4'-P-C4' energy: -71.042
flat angles P-C4'-P energy: -46.181
tors. eta vs tors. theta energy: -104.583
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -1117.103995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.103995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.319948 (E_RNA)
where:
Base-Base interactions energy: -793.222
where: short stacking energy: -319.589
Base-Backbone interact. energy: 2.061
local terms energy: -327.158703
where:
bonds (distance) C4'-P energy: -59.848
bonds (distance) P-C4' energy: -56.790
flat angles C4'-P-C4' energy: -67.438
flat angles P-C4'-P energy: -51.432
tors. eta vs tors. theta energy: -91.650
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: 7, replica: 6
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -1051.947623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.947623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.208801 (E_RNA)
where:
Base-Base interactions energy: -746.024
where: short stacking energy: -285.726
Base-Backbone interact. energy: -2.020
local terms energy: -307.165582
where:
bonds (distance) C4'-P energy: -55.032
bonds (distance) P-C4' energy: -57.862
flat angles C4'-P-C4' energy: -64.708
flat angles P-C4'-P energy: -40.489
tors. eta vs tors. theta energy: -89.075
Dist. restrs. and SS energy: 3.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 234
Temperature: 1.250000
Total energy: -1036.745031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.745031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.950428 (E_RNA)
where:
Base-Base interactions energy: -739.775
where: short stacking energy: -284.359
Base-Backbone interact. energy: -1.018
local terms energy: -304.157592
where:
bonds (distance) C4'-P energy: -56.326
bonds (distance) P-C4' energy: -50.856
flat angles C4'-P-C4' energy: -62.594
flat angles P-C4'-P energy: -51.630
tors. eta vs tors. theta energy: -82.752
Dist. restrs. and SS energy: 8.205 (S_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: 234
Temperature: 1.300000
Total energy: -919.622817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.622817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.328093 (E_RNA)
where:
Base-Base interactions energy: -638.855
where: short stacking energy: -249.296
Base-Backbone interact. energy: -0.622
local terms energy: -287.850744
where:
bonds (distance) C4'-P energy: -61.418
bonds (distance) P-C4' energy: -63.796
flat angles C4'-P-C4' energy: -58.153
flat angles P-C4'-P energy: -34.249
tors. eta vs tors. theta energy: -70.234
Dist. restrs. and SS energy: 7.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -936.369228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.369228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.941654 (E_RNA)
where:
Base-Base interactions energy: -678.112
where: short stacking energy: -260.981
Base-Backbone interact. energy: 5.781
local terms energy: -267.609906
where:
bonds (distance) C4'-P energy: -66.023
bonds (distance) P-C4' energy: -35.863
flat angles C4'-P-C4' energy: -60.117
flat angles P-C4'-P energy: -36.003
tors. eta vs tors. theta energy: -69.603
Dist. restrs. and SS energy: 3.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -1319.758683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.758683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.195534 (E_RNA)
where:
Base-Base interactions energy: -921.572
where: short stacking energy: -379.348
Base-Backbone interact. energy: -1.652
local terms energy: -396.971931
where:
bonds (distance) C4'-P energy: -75.042
bonds (distance) P-C4' energy: -62.906
flat angles C4'-P-C4' energy: -80.854
flat angles P-C4'-P energy: -55.291
tors. eta vs tors. theta energy: -122.879
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: 2, replica: 7
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -1274.028792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.028792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.811868 (E_RNA)
where:
Base-Base interactions energy: -893.120
where: short stacking energy: -372.067
Base-Backbone interact. energy: 0.489
local terms energy: -382.180832
where:
bonds (distance) C4'-P energy: -57.454
bonds (distance) P-C4' energy: -73.104
flat angles C4'-P-C4' energy: -79.259
flat angles P-C4'-P energy: -57.803
tors. eta vs tors. theta energy: -114.561
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -1259.452878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.452878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.994539 (E_RNA)
where:
Base-Base interactions energy: -882.765
where: short stacking energy: -360.381
Base-Backbone interact. energy: -1.179
local terms energy: -378.051180
where:
bonds (distance) C4'-P energy: -63.969
bonds (distance) P-C4' energy: -68.281
flat angles C4'-P-C4' energy: -78.649
flat angles P-C4'-P energy: -52.232
tors. eta vs tors. theta energy: -114.921
Dist. restrs. and SS energy: 2.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -1216.882568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.882568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.822201 (E_RNA)
where:
Base-Base interactions energy: -864.493
where: short stacking energy: -351.646
Base-Backbone interact. energy: -1.187
local terms energy: -352.141680
where:
bonds (distance) C4'-P energy: -55.385
bonds (distance) P-C4' energy: -59.992
flat angles C4'-P-C4' energy: -66.705
flat angles P-C4'-P energy: -56.832
tors. eta vs tors. theta energy: -113.228
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: 5, replica: 2
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -1200.662937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.662937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.635624 (E_RNA)
where:
Base-Base interactions energy: -843.766
where: short stacking energy: -350.211
Base-Backbone interact. energy: -0.175
local terms energy: -357.694570
where:
bonds (distance) C4'-P energy: -60.643
bonds (distance) P-C4' energy: -62.609
flat angles C4'-P-C4' energy: -75.409
flat angles P-C4'-P energy: -45.731
tors. eta vs tors. theta energy: -113.303
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: 6, replica: 9
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -1108.154273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.154273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.169760 (E_RNA)
where:
Base-Base interactions energy: -790.385
where: short stacking energy: -312.568
Base-Backbone interact. energy: -1.352
local terms energy: -317.433523
where:
bonds (distance) C4'-P energy: -51.990
bonds (distance) P-C4' energy: -54.701
flat angles C4'-P-C4' energy: -70.472
flat angles P-C4'-P energy: -49.412
tors. eta vs tors. theta energy: -90.858
Dist. restrs. and SS energy: 1.015 (S_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: 235
Temperature: 1.200000
Total energy: -1059.921488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.921488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.047096 (E_RNA)
where:
Base-Base interactions energy: -741.864
where: short stacking energy: -299.039
Base-Backbone interact. energy: -1.310
local terms energy: -324.034672
where:
bonds (distance) C4'-P energy: -65.616
bonds (distance) P-C4' energy: -55.336
flat angles C4'-P-C4' energy: -66.992
flat angles P-C4'-P energy: -48.924
tors. eta vs tors. theta energy: -87.167
Dist. restrs. and SS energy: 7.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -963.559388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.559388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.998237 (E_RNA)
where:
Base-Base interactions energy: -696.324
where: short stacking energy: -262.444
Base-Backbone interact. energy: 1.314
local terms energy: -269.988590
where:
bonds (distance) C4'-P energy: -56.066
bonds (distance) P-C4' energy: -51.097
flat angles C4'-P-C4' energy: -59.444
flat angles P-C4'-P energy: -34.224
tors. eta vs tors. theta energy: -69.158
Dist. restrs. and SS energy: 1.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -993.915148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.915148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.924484 (E_RNA)
where:
Base-Base interactions energy: -721.886
where: short stacking energy: -278.389
Base-Backbone interact. energy: -1.321
local terms energy: -282.717097
where:
bonds (distance) C4'-P energy: -53.392
bonds (distance) P-C4' energy: -55.754
flat angles C4'-P-C4' energy: -57.422
flat angles P-C4'-P energy: -43.687
tors. eta vs tors. theta energy: -72.461
Dist. restrs. and SS energy: 12.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -968.902108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.902108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.611573 (E_RNA)
where:
Base-Base interactions energy: -707.834
where: short stacking energy: -282.610
Base-Backbone interact. energy: 0.143
local terms energy: -268.920582
where:
bonds (distance) C4'-P energy: -54.620
bonds (distance) P-C4' energy: -58.020
flat angles C4'-P-C4' energy: -50.964
flat angles P-C4'-P energy: -37.603
tors. eta vs tors. theta energy: -67.713
Dist. restrs. and SS energy: 7.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -1302.131616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.131616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.867571 (E_RNA)
where:
Base-Base interactions energy: -908.366
where: short stacking energy: -373.551
Base-Backbone interact. energy: -0.557
local terms energy: -393.943889
where:
bonds (distance) C4'-P energy: -67.660
bonds (distance) P-C4' energy: -72.567
flat angles C4'-P-C4' energy: -68.509
flat angles P-C4'-P energy: -60.918
tors. eta vs tors. theta energy: -124.289
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: 2, replica: 8
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -1277.362686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.362686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.183460 (E_RNA)
where:
Base-Base interactions energy: -896.400
where: short stacking energy: -362.266
Base-Backbone interact. energy: 0.573
local terms energy: -382.356544
where:
bonds (distance) C4'-P energy: -61.464
bonds (distance) P-C4' energy: -70.020
flat angles C4'-P-C4' energy: -76.446
flat angles P-C4'-P energy: -55.615
tors. eta vs tors. theta energy: -118.811
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: 3, replica: 5
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -1265.360619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.360619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.097671 (E_RNA)
where:
Base-Base interactions energy: -889.992
where: short stacking energy: -360.842
Base-Backbone interact. energy: 0.783
local terms energy: -376.888562
where:
bonds (distance) C4'-P energy: -68.093
bonds (distance) P-C4' energy: -71.255
flat angles C4'-P-C4' energy: -76.585
flat angles P-C4'-P energy: -54.174
tors. eta vs tors. theta energy: -106.782
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: 4, replica: 1
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -1206.741021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.741021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.604278 (E_RNA)
where:
Base-Base interactions energy: -858.646
where: short stacking energy: -361.606
Base-Backbone interact. energy: 0.311
local terms energy: -349.268868
where:
bonds (distance) C4'-P energy: -60.372
bonds (distance) P-C4' energy: -60.944
flat angles C4'-P-C4' energy: -70.256
flat angles P-C4'-P energy: -53.168
tors. eta vs tors. theta energy: -104.528
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: 5, replica: 2
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -1183.577847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.577847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.495088 (E_RNA)
where:
Base-Base interactions energy: -848.422
where: short stacking energy: -333.853
Base-Backbone interact. energy: 1.600
local terms energy: -337.673333
where:
bonds (distance) C4'-P energy: -52.855
bonds (distance) P-C4' energy: -54.122
flat angles C4'-P-C4' energy: -71.122
flat angles P-C4'-P energy: -53.836
tors. eta vs tors. theta energy: -105.738
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: 6, replica: 9
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -1108.280851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.280851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.217522 (E_RNA)
where:
Base-Base interactions energy: -792.133
where: short stacking energy: -317.692
Base-Backbone interact. energy: -1.388
local terms energy: -316.696276
where:
bonds (distance) C4'-P energy: -58.971
bonds (distance) P-C4' energy: -65.348
flat angles C4'-P-C4' energy: -60.090
flat angles P-C4'-P energy: -41.762
tors. eta vs tors. theta energy: -90.526
Dist. restrs. and SS energy: 1.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 236
Temperature: 1.200000
Total energy: -1042.556331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.556331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.716211 (E_RNA)
where:
Base-Base interactions energy: -742.552
where: short stacking energy: -282.552
Base-Backbone interact. energy: -1.222
local terms energy: -302.185568
where:
bonds (distance) C4'-P energy: -52.503
bonds (distance) P-C4' energy: -54.485
flat angles C4'-P-C4' energy: -66.459
flat angles P-C4'-P energy: -41.719
tors. eta vs tors. theta energy: -87.020
Dist. restrs. and SS energy: 3.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -969.324459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.324459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.495209 (E_RNA)
where:
Base-Base interactions energy: -703.165
where: short stacking energy: -267.388
Base-Backbone interact. energy: -1.483
local terms energy: -269.847432
where:
bonds (distance) C4'-P energy: -50.372
bonds (distance) P-C4' energy: -51.022
flat angles C4'-P-C4' energy: -69.179
flat angles P-C4'-P energy: -31.022
tors. eta vs tors. theta energy: -68.253
Dist. restrs. and SS energy: 5.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -1013.461933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.461933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.613437 (E_RNA)
where:
Base-Base interactions energy: -720.543
where: short stacking energy: -258.882
Base-Backbone interact. energy: 2.406
local terms energy: -298.475903
where:
bonds (distance) C4'-P energy: -57.927
bonds (distance) P-C4' energy: -59.390
flat angles C4'-P-C4' energy: -60.795
flat angles P-C4'-P energy: -44.396
tors. eta vs tors. theta energy: -75.968
Dist. restrs. and SS energy: 3.152 (S_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: 236
Temperature: 1.350000
Total energy: -966.404860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.404860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.431778 (E_RNA)
where:
Base-Base interactions energy: -692.929
where: short stacking energy: -265.198
Base-Backbone interact. energy: 0.681
local terms energy: -276.183721
where:
bonds (distance) C4'-P energy: -59.503
bonds (distance) P-C4' energy: -51.738
flat angles C4'-P-C4' energy: -57.348
flat angles P-C4'-P energy: -39.340
tors. eta vs tors. theta energy: -68.255
Dist. restrs. and SS energy: 2.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -1291.000584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.000584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.693426 (E_RNA)
where:
Base-Base interactions energy: -912.732
where: short stacking energy: -374.181
Base-Backbone interact. energy: -0.461
local terms energy: -378.499996
where:
bonds (distance) C4'-P energy: -62.983
bonds (distance) P-C4' energy: -67.863
flat angles C4'-P-C4' energy: -74.236
flat angles P-C4'-P energy: -54.777
tors. eta vs tors. theta energy: -118.641
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: 2, replica: 8
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -1287.623473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.623473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.059505 (E_RNA)
where:
Base-Base interactions energy: -909.562
where: short stacking energy: -361.708
Base-Backbone interact. energy: -0.784
local terms energy: -377.713056
where:
bonds (distance) C4'-P energy: -56.436
bonds (distance) P-C4' energy: -74.985
flat angles C4'-P-C4' energy: -80.076
flat angles P-C4'-P energy: -56.824
tors. eta vs tors. theta energy: -109.392
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: 3, replica: 5
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -1246.692393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.692393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.926053 (E_RNA)
where:
Base-Base interactions energy: -885.782
where: short stacking energy: -358.016
Base-Backbone interact. energy: 1.760
local terms energy: -362.903444
where:
bonds (distance) C4'-P energy: -58.762
bonds (distance) P-C4' energy: -69.300
flat angles C4'-P-C4' energy: -76.692
flat angles P-C4'-P energy: -50.373
tors. eta vs tors. theta energy: -107.776
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -1213.698266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.698266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.374904 (E_RNA)
where:
Base-Base interactions energy: -865.294
where: short stacking energy: -345.148
Base-Backbone interact. energy: 0.030
local terms energy: -349.111162
where:
bonds (distance) C4'-P energy: -59.727
bonds (distance) P-C4' energy: -65.580
flat angles C4'-P-C4' energy: -68.215
flat angles P-C4'-P energy: -51.722
tors. eta vs tors. theta energy: -103.868
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: 5, replica: 2
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -1177.533102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.533102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.332453 (E_RNA)
where:
Base-Base interactions energy: -834.881
where: short stacking energy: -330.407
Base-Backbone interact. energy: 0.080
local terms energy: -344.532295
where:
bonds (distance) C4'-P energy: -54.753
bonds (distance) P-C4' energy: -66.005
flat angles C4'-P-C4' energy: -75.175
flat angles P-C4'-P energy: -45.896
tors. eta vs tors. theta energy: -102.703
Dist. restrs. and SS energy: 1.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -1085.102251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.102251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.375298 (E_RNA)
where:
Base-Base interactions energy: -767.158
where: short stacking energy: -311.851
Base-Backbone interact. energy: 3.300
local terms energy: -324.517191
where:
bonds (distance) C4'-P energy: -52.082
bonds (distance) P-C4' energy: -55.378
flat angles C4'-P-C4' energy: -72.909
flat angles P-C4'-P energy: -48.771
tors. eta vs tors. theta energy: -95.377
Dist. restrs. and SS energy: 3.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -1086.963943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.963943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.016783 (E_RNA)
where:
Base-Base interactions energy: -767.831
where: short stacking energy: -297.274
Base-Backbone interact. energy: -0.065
local terms energy: -320.121137
where:
bonds (distance) C4'-P energy: -60.034
bonds (distance) P-C4' energy: -60.908
flat angles C4'-P-C4' energy: -60.255
flat angles P-C4'-P energy: -47.573
tors. eta vs tors. theta energy: -91.351
Dist. restrs. and SS energy: 1.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -967.171273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.171273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.137009 (E_RNA)
where:
Base-Base interactions energy: -717.399
where: short stacking energy: -291.814
Base-Backbone interact. energy: 0.799
local terms energy: -257.537509
where:
bonds (distance) C4'-P energy: -57.630
bonds (distance) P-C4' energy: -37.407
flat angles C4'-P-C4' energy: -59.364
flat angles P-C4'-P energy: -38.137
tors. eta vs tors. theta energy: -64.999
Dist. restrs. and SS energy: 6.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -994.609277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.609277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.103090 (E_RNA)
where:
Base-Base interactions energy: -706.209
where: short stacking energy: -261.786
Base-Backbone interact. energy: 1.029
local terms energy: -295.923056
where:
bonds (distance) C4'-P energy: -51.038
bonds (distance) P-C4' energy: -49.806
flat angles C4'-P-C4' energy: -73.945
flat angles P-C4'-P energy: -41.188
tors. eta vs tors. theta energy: -79.946
Dist. restrs. and SS energy: 6.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -933.347356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.347356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.197870 (E_RNA)
where:
Base-Base interactions energy: -666.739
where: short stacking energy: -251.768
Base-Backbone interact. energy: 1.735
local terms energy: -278.194413
where:
bonds (distance) C4'-P energy: -59.345
bonds (distance) P-C4' energy: -54.738
flat angles C4'-P-C4' energy: -61.602
flat angles P-C4'-P energy: -32.198
tors. eta vs tors. theta energy: -70.311
Dist. restrs. and SS energy: 9.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -1300.822324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.822324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.572091 (E_RNA)
where:
Base-Base interactions energy: -901.234
where: short stacking energy: -364.393
Base-Backbone interact. energy: -0.730
local terms energy: -399.608358
where:
bonds (distance) C4'-P energy: -68.378
bonds (distance) P-C4' energy: -73.720
flat angles C4'-P-C4' energy: -81.020
flat angles P-C4'-P energy: -61.400
tors. eta vs tors. theta energy: -115.090
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: 2, replica: 8
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -1277.941459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.941459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.457148 (E_RNA)
where:
Base-Base interactions energy: -908.717
where: short stacking energy: -373.627
Base-Backbone interact. energy: 4.748
local terms energy: -374.487381
where:
bonds (distance) C4'-P energy: -64.205
bonds (distance) P-C4' energy: -64.672
flat angles C4'-P-C4' energy: -77.568
flat angles P-C4'-P energy: -49.921
tors. eta vs tors. theta energy: -118.122
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -1269.725036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.725036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.204871 (E_RNA)
where:
Base-Base interactions energy: -897.937
where: short stacking energy: -363.307
Base-Backbone interact. energy: -0.574
local terms energy: -371.693201
where:
bonds (distance) C4'-P energy: -61.559
bonds (distance) P-C4' energy: -63.449
flat angles C4'-P-C4' energy: -76.721
flat angles P-C4'-P energy: -54.537
tors. eta vs tors. theta energy: -115.426
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -1222.123700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.123700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.358221 (E_RNA)
where:
Base-Base interactions energy: -867.194
where: short stacking energy: -341.419
Base-Backbone interact. energy: -1.053
local terms energy: -355.110695
where:
bonds (distance) C4'-P energy: -56.582
bonds (distance) P-C4' energy: -73.802
flat angles C4'-P-C4' energy: -76.920
flat angles P-C4'-P energy: -45.541
tors. eta vs tors. theta energy: -102.266
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: 5, replica: 2
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -1188.847297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.847297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.520930 (E_RNA)
where:
Base-Base interactions energy: -844.916
where: short stacking energy: -341.884
Base-Backbone interact. energy: -0.772
local terms energy: -343.832120
where:
bonds (distance) C4'-P energy: -60.592
bonds (distance) P-C4' energy: -58.181
flat angles C4'-P-C4' energy: -74.543
flat angles P-C4'-P energy: -41.169
tors. eta vs tors. theta energy: -109.347
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -1076.775664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.775664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.376633 (E_RNA)
where:
Base-Base interactions energy: -776.140
where: short stacking energy: -310.178
Base-Backbone interact. energy: 0.341
local terms energy: -303.577784
where:
bonds (distance) C4'-P energy: -62.719
bonds (distance) P-C4' energy: -56.714
flat angles C4'-P-C4' energy: -52.934
flat angles P-C4'-P energy: -41.109
tors. eta vs tors. theta energy: -90.102
Dist. restrs. and SS energy: 2.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -1101.333498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.333498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.598575 (E_RNA)
where:
Base-Base interactions energy: -781.743
where: short stacking energy: -316.938
Base-Backbone interact. energy: -1.343
local terms energy: -319.511682
where:
bonds (distance) C4'-P energy: -59.244
bonds (distance) P-C4' energy: -51.840
flat angles C4'-P-C4' energy: -61.648
flat angles P-C4'-P energy: -51.805
tors. eta vs tors. theta energy: -94.975
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: 8, replica: 10
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -977.379434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.379434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.857159 (E_RNA)
where:
Base-Base interactions energy: -711.067
where: short stacking energy: -278.645
Base-Backbone interact. energy: 1.979
local terms energy: -273.769437
where:
bonds (distance) C4'-P energy: -57.220
bonds (distance) P-C4' energy: -64.070
flat angles C4'-P-C4' energy: -60.638
flat angles P-C4'-P energy: -30.257
tors. eta vs tors. theta energy: -61.585
Dist. restrs. and SS energy: 5.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -1009.763805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.763805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.736615 (E_RNA)
where:
Base-Base interactions energy: -690.034
where: short stacking energy: -264.814
Base-Backbone interact. energy: 3.034
local terms energy: -325.736948
where:
bonds (distance) C4'-P energy: -63.302
bonds (distance) P-C4' energy: -57.619
flat angles C4'-P-C4' energy: -64.925
flat angles P-C4'-P energy: -52.074
tors. eta vs tors. theta energy: -87.817
Dist. restrs. and SS energy: 2.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -975.953481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.953481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.100940 (E_RNA)
where:
Base-Base interactions energy: -690.735
where: short stacking energy: -272.746
Base-Backbone interact. energy: 0.131
local terms energy: -291.496248
where:
bonds (distance) C4'-P energy: -50.031
bonds (distance) P-C4' energy: -58.315
flat angles C4'-P-C4' energy: -59.572
flat angles P-C4'-P energy: -45.779
tors. eta vs tors. theta energy: -77.798
Dist. restrs. and SS energy: 6.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -1282.896296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.896296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.537474 (E_RNA)
where:
Base-Base interactions energy: -913.168
where: short stacking energy: -370.737
Base-Backbone interact. energy: 4.193
local terms energy: -374.561499
where:
bonds (distance) C4'-P energy: -54.016
bonds (distance) P-C4' energy: -72.336
flat angles C4'-P-C4' energy: -78.924
flat angles P-C4'-P energy: -58.651
tors. eta vs tors. theta energy: -110.635
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: 2, replica: 8
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -1270.141415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.141415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.720304 (E_RNA)
where:
Base-Base interactions energy: -894.726
where: short stacking energy: -368.322
Base-Backbone interact. energy: -0.473
local terms energy: -375.520602
where:
bonds (distance) C4'-P energy: -58.519
bonds (distance) P-C4' energy: -70.305
flat angles C4'-P-C4' energy: -76.798
flat angles P-C4'-P energy: -52.891
tors. eta vs tors. theta energy: -117.008
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: 3, replica: 5
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -1251.971238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.971238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.118676 (E_RNA)
where:
Base-Base interactions energy: -873.129
where: short stacking energy: -365.798
Base-Backbone interact. energy: -1.069
local terms energy: -378.920830
where:
bonds (distance) C4'-P energy: -67.514
bonds (distance) P-C4' energy: -74.670
flat angles C4'-P-C4' energy: -72.397
flat angles P-C4'-P energy: -51.659
tors. eta vs tors. theta energy: -112.680
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: 4, replica: 1
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -1192.860394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.860394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.200601 (E_RNA)
where:
Base-Base interactions energy: -837.111
where: short stacking energy: -343.332
Base-Backbone interact. energy: -0.909
local terms energy: -356.180329
where:
bonds (distance) C4'-P energy: -61.506
bonds (distance) P-C4' energy: -60.965
flat angles C4'-P-C4' energy: -71.429
flat angles P-C4'-P energy: -55.120
tors. eta vs tors. theta energy: -107.161
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: 5, replica: 2
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -1184.860888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.860888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.575216 (E_RNA)
where:
Base-Base interactions energy: -832.984
where: short stacking energy: -321.678
Base-Backbone interact. energy: -0.312
local terms energy: -352.278982
where:
bonds (distance) C4'-P energy: -62.908
bonds (distance) P-C4' energy: -58.604
flat angles C4'-P-C4' energy: -75.238
flat angles P-C4'-P energy: -57.872
tors. eta vs tors. theta energy: -97.656
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: 9
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -1110.583616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.583616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.329047 (E_RNA)
where:
Base-Base interactions energy: -785.634
where: short stacking energy: -310.637
Base-Backbone interact. energy: -0.667
local terms energy: -326.028281
where:
bonds (distance) C4'-P energy: -58.710
bonds (distance) P-C4' energy: -61.422
flat angles C4'-P-C4' energy: -67.426
flat angles P-C4'-P energy: -46.490
tors. eta vs tors. theta energy: -91.980
Dist. restrs. and SS energy: 1.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -1059.071967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.071967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.785803 (E_RNA)
where:
Base-Base interactions energy: -771.913
where: short stacking energy: -309.301
Base-Backbone interact. energy: 1.705
local terms energy: -294.577822
where:
bonds (distance) C4'-P energy: -45.275
bonds (distance) P-C4' energy: -61.409
flat angles C4'-P-C4' energy: -68.240
flat angles P-C4'-P energy: -38.352
tors. eta vs tors. theta energy: -81.301
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: 8, replica: 10
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -944.647005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.647005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.543509 (E_RNA)
where:
Base-Base interactions energy: -689.472
where: short stacking energy: -257.416
Base-Backbone interact. energy: 3.421
local terms energy: -267.493255
where:
bonds (distance) C4'-P energy: -53.647
bonds (distance) P-C4' energy: -59.367
flat angles C4'-P-C4' energy: -56.987
flat angles P-C4'-P energy: -32.471
tors. eta vs tors. theta energy: -65.021
Dist. restrs. and SS energy: 8.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -978.917553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.917553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.929826 (E_RNA)
where:
Base-Base interactions energy: -690.084
where: short stacking energy: -273.426
Base-Backbone interact. energy: -0.252
local terms energy: -293.593184
where:
bonds (distance) C4'-P energy: -53.357
bonds (distance) P-C4' energy: -59.318
flat angles C4'-P-C4' energy: -64.309
flat angles P-C4'-P energy: -34.985
tors. eta vs tors. theta energy: -81.624
Dist. restrs. and SS energy: 5.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -931.411002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.411002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.880301 (E_RNA)
where:
Base-Base interactions energy: -672.972
where: short stacking energy: -273.581
Base-Backbone interact. energy: -0.617
local terms energy: -261.291169
where:
bonds (distance) C4'-P energy: -49.381
bonds (distance) P-C4' energy: -46.080
flat angles C4'-P-C4' energy: -58.035
flat angles P-C4'-P energy: -34.860
tors. eta vs tors. theta energy: -72.935
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: 1, replica: 8
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -1291.755568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.755568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.454725 (E_RNA)
where:
Base-Base interactions energy: -893.822
where: short stacking energy: -373.437
Base-Backbone interact. energy: -0.940
local terms energy: -397.692891
where:
bonds (distance) C4'-P energy: -67.790
bonds (distance) P-C4' energy: -71.666
flat angles C4'-P-C4' energy: -81.716
flat angles P-C4'-P energy: -59.921
tors. eta vs tors. theta energy: -116.600
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: 2, replica: 7
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -1283.275734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.275734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.739515 (E_RNA)
where:
Base-Base interactions energy: -898.149
where: short stacking energy: -382.792
Base-Backbone interact. energy: 1.279
local terms energy: -386.869350
where:
bonds (distance) C4'-P energy: -63.858
bonds (distance) P-C4' energy: -69.403
flat angles C4'-P-C4' energy: -79.598
flat angles P-C4'-P energy: -52.751
tors. eta vs tors. theta energy: -121.260
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: 3, replica: 5
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -1279.365178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.365178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.100352 (E_RNA)
where:
Base-Base interactions energy: -911.934
where: short stacking energy: -376.412
Base-Backbone interact. energy: 0.925
local terms energy: -369.091956
where:
bonds (distance) C4'-P energy: -60.465
bonds (distance) P-C4' energy: -67.299
flat angles C4'-P-C4' energy: -76.886
flat angles P-C4'-P energy: -50.362
tors. eta vs tors. theta energy: -114.079
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: 4, replica: 1
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -1213.742726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.742726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.504619 (E_RNA)
where:
Base-Base interactions energy: -856.346
where: short stacking energy: -338.338
Base-Backbone interact. energy: -0.445
local terms energy: -357.714041
where:
bonds (distance) C4'-P energy: -65.822
bonds (distance) P-C4' energy: -57.221
flat angles C4'-P-C4' energy: -72.076
flat angles P-C4'-P energy: -53.772
tors. eta vs tors. theta energy: -108.823
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: 5, replica: 2
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -1181.494432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.494432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.466992 (E_RNA)
where:
Base-Base interactions energy: -835.413
where: short stacking energy: -318.210
Base-Backbone interact. energy: -0.778
local terms energy: -346.276676
where:
bonds (distance) C4'-P energy: -57.077
bonds (distance) P-C4' energy: -60.236
flat angles C4'-P-C4' energy: -80.591
flat angles P-C4'-P energy: -49.866
tors. eta vs tors. theta energy: -98.507
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: 6, replica: 9
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -1127.877373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.877373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.802980 (E_RNA)
where:
Base-Base interactions energy: -819.623
where: short stacking energy: -316.875
Base-Backbone interact. energy: -0.495
local terms energy: -308.684748
where:
bonds (distance) C4'-P energy: -60.966
bonds (distance) P-C4' energy: -52.908
flat angles C4'-P-C4' energy: -61.054
flat angles P-C4'-P energy: -38.830
tors. eta vs tors. theta energy: -94.926
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: 7, replica: 6
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -1054.961968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.961968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.926171 (E_RNA)
where:
Base-Base interactions energy: -742.061
where: short stacking energy: -293.622
Base-Backbone interact. energy: 3.569
local terms energy: -319.434182
where:
bonds (distance) C4'-P energy: -57.097
bonds (distance) P-C4' energy: -67.031
flat angles C4'-P-C4' energy: -63.710
flat angles P-C4'-P energy: -48.726
tors. eta vs tors. theta energy: -82.870
Dist. restrs. and SS energy: 2.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -945.634158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.634158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.628438 (E_RNA)
where:
Base-Base interactions energy: -683.988
where: short stacking energy: -260.778
Base-Backbone interact. energy: 3.316
local terms energy: -273.956350
where:
bonds (distance) C4'-P energy: -58.196
bonds (distance) P-C4' energy: -48.541
flat angles C4'-P-C4' energy: -52.429
flat angles P-C4'-P energy: -38.857
tors. eta vs tors. theta energy: -75.933
Dist. restrs. and SS energy: 8.994 (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: 4
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -935.339027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.339027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.320836 (E_RNA)
where:
Base-Base interactions energy: -643.154
where: short stacking energy: -256.993
Base-Backbone interact. energy: -1.588
local terms energy: -301.578503
where:
bonds (distance) C4'-P energy: -61.894
bonds (distance) P-C4' energy: -59.434
flat angles C4'-P-C4' energy: -62.943
flat angles P-C4'-P energy: -44.174
tors. eta vs tors. theta energy: -73.134
Dist. restrs. and SS energy: 10.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -900.045770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.045770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.712223 (E_RNA)
where:
Base-Base interactions energy: -652.907
where: short stacking energy: -254.164
Base-Backbone interact. energy: 4.295
local terms energy: -260.099845
where:
bonds (distance) C4'-P energy: -47.215
bonds (distance) P-C4' energy: -62.765
flat angles C4'-P-C4' energy: -48.877
flat angles P-C4'-P energy: -34.157
tors. eta vs tors. theta energy: -67.086
Dist. restrs. and SS energy: 8.666 (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: 8
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -1294.967500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.967500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.192073 (E_RNA)
where:
Base-Base interactions energy: -918.472
where: short stacking energy: -376.286
Base-Backbone interact. energy: 0.384
local terms energy: -377.103473
where:
bonds (distance) C4'-P energy: -77.543
bonds (distance) P-C4' energy: -64.979
flat angles C4'-P-C4' energy: -75.771
flat angles P-C4'-P energy: -50.911
tors. eta vs tors. theta energy: -107.899
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: 2, replica: 7
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -1296.034713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.034713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.758165 (E_RNA)
where:
Base-Base interactions energy: -905.398
where: short stacking energy: -375.269
Base-Backbone interact. energy: -1.046
local terms energy: -390.313889
where:
bonds (distance) C4'-P energy: -55.514
bonds (distance) P-C4' energy: -71.091
flat angles C4'-P-C4' energy: -81.360
flat angles P-C4'-P energy: -60.110
tors. eta vs tors. theta energy: -122.239
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: 3, replica: 5
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -1242.393838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.393838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.802744 (E_RNA)
where:
Base-Base interactions energy: -875.930
where: short stacking energy: -356.957
Base-Backbone interact. energy: -1.328
local terms energy: -365.544562
where:
bonds (distance) C4'-P energy: -61.370
bonds (distance) P-C4' energy: -58.372
flat angles C4'-P-C4' energy: -82.238
flat angles P-C4'-P energy: -48.814
tors. eta vs tors. theta energy: -114.750
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: 4, replica: 1
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -1208.998674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.998674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.906657 (E_RNA)
where:
Base-Base interactions energy: -848.629
where: short stacking energy: -359.397
Base-Backbone interact. energy: -0.611
local terms energy: -360.667040
where:
bonds (distance) C4'-P energy: -62.972
bonds (distance) P-C4' energy: -71.568
flat angles C4'-P-C4' energy: -67.283
flat angles P-C4'-P energy: -54.883
tors. eta vs tors. theta energy: -103.961
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -1168.549759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.549759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.441635 (E_RNA)
where:
Base-Base interactions energy: -833.377
where: short stacking energy: -339.262
Base-Backbone interact. energy: 0.620
local terms energy: -336.684200
where:
bonds (distance) C4'-P energy: -51.064
bonds (distance) P-C4' energy: -74.046
flat angles C4'-P-C4' energy: -65.728
flat angles P-C4'-P energy: -46.547
tors. eta vs tors. theta energy: -99.299
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -1108.030025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.030025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.742116 (E_RNA)
where:
Base-Base interactions energy: -784.122
where: short stacking energy: -321.052
Base-Backbone interact. energy: -0.755
local terms energy: -324.865918
where:
bonds (distance) C4'-P energy: -62.887
bonds (distance) P-C4' energy: -56.965
flat angles C4'-P-C4' energy: -56.964
flat angles P-C4'-P energy: -52.613
tors. eta vs tors. theta energy: -95.437
Dist. restrs. and SS energy: 1.712 (S_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: 241
Temperature: 1.200000
Total energy: -1063.728791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.728791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.877934 (E_RNA)
where:
Base-Base interactions energy: -757.307
where: short stacking energy: -295.844
Base-Backbone interact. energy: -2.227
local terms energy: -307.343661
where:
bonds (distance) C4'-P energy: -59.412
bonds (distance) P-C4' energy: -53.121
flat angles C4'-P-C4' energy: -59.789
flat angles P-C4'-P energy: -54.931
tors. eta vs tors. theta energy: -80.090
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: 8, replica: 10
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -979.754835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.754835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.227090 (E_RNA)
where:
Base-Base interactions energy: -710.224
where: short stacking energy: -277.027
Base-Backbone interact. energy: 0.869
local terms energy: -276.871303
where:
bonds (distance) C4'-P energy: -44.410
bonds (distance) P-C4' energy: -62.167
flat angles C4'-P-C4' energy: -59.609
flat angles P-C4'-P energy: -37.746
tors. eta vs tors. theta energy: -72.940
Dist. restrs. and SS energy: 6.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -975.278113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.278113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.513042 (E_RNA)
where:
Base-Base interactions energy: -709.633
where: short stacking energy: -281.485
Base-Backbone interact. energy: 0.127
local terms energy: -281.006688
where:
bonds (distance) C4'-P energy: -52.449
bonds (distance) P-C4' energy: -57.755
flat angles C4'-P-C4' energy: -61.685
flat angles P-C4'-P energy: -33.239
tors. eta vs tors. theta energy: -75.879
Dist. restrs. and SS energy: 15.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -936.853583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.853583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.939588 (E_RNA)
where:
Base-Base interactions energy: -693.524
where: short stacking energy: -252.818
Base-Backbone interact. energy: 4.850
local terms energy: -253.265545
where:
bonds (distance) C4'-P energy: -46.342
bonds (distance) P-C4' energy: -44.125
flat angles C4'-P-C4' energy: -52.853
flat angles P-C4'-P energy: -40.012
tors. eta vs tors. theta energy: -69.933
Dist. restrs. and SS energy: 5.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -1299.616293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.616293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.138870 (E_RNA)
where:
Base-Base interactions energy: -914.993
where: short stacking energy: -370.439
Base-Backbone interact. energy: -1.156
local terms energy: -383.989992
where:
bonds (distance) C4'-P energy: -68.026
bonds (distance) P-C4' energy: -64.676
flat angles C4'-P-C4' energy: -80.139
flat angles P-C4'-P energy: -60.028
tors. eta vs tors. theta energy: -111.120
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: 2, replica: 8
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -1288.030524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.030524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.006495 (E_RNA)
where:
Base-Base interactions energy: -913.141
where: short stacking energy: -370.091
Base-Backbone interact. energy: -0.514
local terms energy: -375.351860
where:
bonds (distance) C4'-P energy: -73.131
bonds (distance) P-C4' energy: -63.543
flat angles C4'-P-C4' energy: -72.594
flat angles P-C4'-P energy: -56.832
tors. eta vs tors. theta energy: -109.251
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: 3, replica: 5
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -1243.191592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.191592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.718975 (E_RNA)
where:
Base-Base interactions energy: -867.935
where: short stacking energy: -360.372
Base-Backbone interact. energy: -1.568
local terms energy: -374.216379
where:
bonds (distance) C4'-P energy: -62.042
bonds (distance) P-C4' energy: -66.304
flat angles C4'-P-C4' energy: -77.985
flat angles P-C4'-P energy: -56.208
tors. eta vs tors. theta energy: -111.678
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: 4, replica: 1
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -1223.615960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.615960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.051360 (E_RNA)
where:
Base-Base interactions energy: -869.485
where: short stacking energy: -358.157
Base-Backbone interact. energy: -0.994
local terms energy: -353.572717
where:
bonds (distance) C4'-P energy: -66.216
bonds (distance) P-C4' energy: -59.124
flat angles C4'-P-C4' energy: -67.863
flat angles P-C4'-P energy: -50.732
tors. eta vs tors. theta energy: -109.637
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: 5, replica: 2
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -1190.151391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.151391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.986352 (E_RNA)
where:
Base-Base interactions energy: -832.064
where: short stacking energy: -346.331
Base-Backbone interact. energy: -0.738
local terms energy: -358.183962
where:
bonds (distance) C4'-P energy: -59.889
bonds (distance) P-C4' energy: -60.735
flat angles C4'-P-C4' energy: -78.917
flat angles P-C4'-P energy: -53.085
tors. eta vs tors. theta energy: -105.557
Dist. restrs. and SS energy: 0.835 (S_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: 242
Temperature: 1.150000
Total energy: -1134.833056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.833056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.936945 (E_RNA)
where:
Base-Base interactions energy: -798.885
where: short stacking energy: -326.032
Base-Backbone interact. energy: 1.935
local terms energy: -338.987385
where:
bonds (distance) C4'-P energy: -51.994
bonds (distance) P-C4' energy: -69.004
flat angles C4'-P-C4' energy: -71.888
flat angles P-C4'-P energy: -43.982
tors. eta vs tors. theta energy: -102.120
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: 7, replica: 6
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -1058.820481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.820481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.305886 (E_RNA)
where:
Base-Base interactions energy: -737.692
where: short stacking energy: -293.037
Base-Backbone interact. energy: -1.006
local terms energy: -323.535440
where:
bonds (distance) C4'-P energy: -54.360
bonds (distance) P-C4' energy: -59.148
flat angles C4'-P-C4' energy: -73.590
flat angles P-C4'-P energy: -55.355
tors. eta vs tors. theta energy: -81.082
Dist. restrs. and SS energy: 2.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -935.640186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.640186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.043292 (E_RNA)
where:
Base-Base interactions energy: -680.742
where: short stacking energy: -274.355
Base-Backbone interact. energy: 8.805
local terms energy: -272.105739
where:
bonds (distance) C4'-P energy: -62.103
bonds (distance) P-C4' energy: -53.153
flat angles C4'-P-C4' energy: -59.488
flat angles P-C4'-P energy: -32.036
tors. eta vs tors. theta energy: -65.325
Dist. restrs. and SS energy: 8.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -944.693100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.693100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.391466 (E_RNA)
where:
Base-Base interactions energy: -682.045
where: short stacking energy: -275.652
Base-Backbone interact. energy: -3.019
local terms energy: -269.327945
where:
bonds (distance) C4'-P energy: -50.963
bonds (distance) P-C4' energy: -41.175
flat angles C4'-P-C4' energy: -62.281
flat angles P-C4'-P energy: -39.657
tors. eta vs tors. theta energy: -75.252
Dist. restrs. and SS energy: 9.698 (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: 4
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -868.055565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.055565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.543592 (E_RNA)
where:
Base-Base interactions energy: -640.670
where: short stacking energy: -242.976
Base-Backbone interact. energy: 8.265
local terms energy: -251.138176
where:
bonds (distance) C4'-P energy: -41.802
bonds (distance) P-C4' energy: -57.122
flat angles C4'-P-C4' energy: -55.558
flat angles P-C4'-P energy: -28.500
tors. eta vs tors. theta energy: -68.156
Dist. restrs. and SS energy: 15.488 (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: 7
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -1306.818737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.818737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.499547 (E_RNA)
where:
Base-Base interactions energy: -917.165
where: short stacking energy: -383.902
Base-Backbone interact. energy: -0.258
local terms energy: -390.075962
where:
bonds (distance) C4'-P energy: -71.200
bonds (distance) P-C4' energy: -65.823
flat angles C4'-P-C4' energy: -78.450
flat angles P-C4'-P energy: -56.686
tors. eta vs tors. theta energy: -117.916
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: 2, replica: 5
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -1261.046859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.046859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.927166 (E_RNA)
where:
Base-Base interactions energy: -893.976
where: short stacking energy: -370.949
Base-Backbone interact. energy: 1.862
local terms energy: -369.813268
where:
bonds (distance) C4'-P energy: -61.832
bonds (distance) P-C4' energy: -65.976
flat angles C4'-P-C4' energy: -70.029
flat angles P-C4'-P energy: -50.475
tors. eta vs tors. theta energy: -121.501
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -1250.546096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.546096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.950660 (E_RNA)
where:
Base-Base interactions energy: -890.530
where: short stacking energy: -356.560
Base-Backbone interact. energy: -0.274
local terms energy: -360.147445
where:
bonds (distance) C4'-P energy: -58.167
bonds (distance) P-C4' energy: -64.799
flat angles C4'-P-C4' energy: -75.028
flat angles P-C4'-P energy: -52.202
tors. eta vs tors. theta energy: -109.950
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: 1
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -1227.390544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.390544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.033656 (E_RNA)
where:
Base-Base interactions energy: -871.208
where: short stacking energy: -339.077
Base-Backbone interact. energy: -0.856
local terms energy: -355.970116
where:
bonds (distance) C4'-P energy: -59.249
bonds (distance) P-C4' energy: -62.466
flat angles C4'-P-C4' energy: -77.818
flat angles P-C4'-P energy: -48.397
tors. eta vs tors. theta energy: -108.040
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: 5, replica: 2
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -1202.975531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.975531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.515822 (E_RNA)
where:
Base-Base interactions energy: -860.372
where: short stacking energy: -350.428
Base-Backbone interact. energy: 0.516
local terms energy: -343.659845
where:
bonds (distance) C4'-P energy: -55.789
bonds (distance) P-C4' energy: -58.181
flat angles C4'-P-C4' energy: -77.196
flat angles P-C4'-P energy: -43.414
tors. eta vs tors. theta energy: -109.080
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: 9
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -1137.936681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.936681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.315758 (E_RNA)
where:
Base-Base interactions energy: -828.192
where: short stacking energy: -326.297
Base-Backbone interact. energy: -1.224
local terms energy: -309.899595
where:
bonds (distance) C4'-P energy: -64.745
bonds (distance) P-C4' energy: -48.149
flat angles C4'-P-C4' energy: -63.262
flat angles P-C4'-P energy: -46.876
tors. eta vs tors. theta energy: -86.867
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: 7, replica: 6
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -1065.496424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.496424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.662510 (E_RNA)
where:
Base-Base interactions energy: -765.391
where: short stacking energy: -296.200
Base-Backbone interact. energy: -1.228
local terms energy: -304.568562
where:
bonds (distance) C4'-P energy: -51.647
bonds (distance) P-C4' energy: -48.047
flat angles C4'-P-C4' energy: -70.836
flat angles P-C4'-P energy: -49.646
tors. eta vs tors. theta energy: -84.394
Dist. restrs. and SS energy: 5.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -1033.478479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.478479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.455033 (E_RNA)
where:
Base-Base interactions energy: -729.045
where: short stacking energy: -268.884
Base-Backbone interact. energy: -0.119
local terms energy: -306.291219
where:
bonds (distance) C4'-P energy: -57.313
bonds (distance) P-C4' energy: -56.920
flat angles C4'-P-C4' energy: -73.752
flat angles P-C4'-P energy: -47.065
tors. eta vs tors. theta energy: -71.241
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: 10
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -918.577138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.577138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.889617 (E_RNA)
where:
Base-Base interactions energy: -653.216
where: short stacking energy: -249.067
Base-Backbone interact. energy: -0.507
local terms energy: -275.166291
where:
bonds (distance) C4'-P energy: -55.271
bonds (distance) P-C4' energy: -63.936
flat angles C4'-P-C4' energy: -61.542
flat angles P-C4'-P energy: -34.737
tors. eta vs tors. theta energy: -59.680
Dist. restrs. and SS energy: 10.312 (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: 4
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -972.850857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.850857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.088237 (E_RNA)
where:
Base-Base interactions energy: -696.261
where: short stacking energy: -281.487
Base-Backbone interact. energy: 0.275
local terms energy: -281.102558
where:
bonds (distance) C4'-P energy: -59.230
bonds (distance) P-C4' energy: -52.488
flat angles C4'-P-C4' energy: -65.145
flat angles P-C4'-P energy: -26.287
tors. eta vs tors. theta energy: -77.952
Dist. restrs. and SS energy: 4.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -1304.110810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.110810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.388210 (E_RNA)
where:
Base-Base interactions energy: -898.903
where: short stacking energy: -366.756
Base-Backbone interact. energy: -0.534
local terms energy: -404.951765
where:
bonds (distance) C4'-P energy: -67.873
bonds (distance) P-C4' energy: -78.336
flat angles C4'-P-C4' energy: -80.892
flat angles P-C4'-P energy: -56.477
tors. eta vs tors. theta energy: -121.373
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: 2, replica: 7
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -1296.208357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.208357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.015972 (E_RNA)
where:
Base-Base interactions energy: -917.156
where: short stacking energy: -387.530
Base-Backbone interact. energy: -0.102
local terms energy: -379.758647
where:
bonds (distance) C4'-P energy: -65.470
bonds (distance) P-C4' energy: -64.858
flat angles C4'-P-C4' energy: -76.593
flat angles P-C4'-P energy: -58.574
tors. eta vs tors. theta energy: -114.263
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: 3, replica: 1
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -1242.142796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.142796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.893314 (E_RNA)
where:
Base-Base interactions energy: -869.419
where: short stacking energy: -364.549
Base-Backbone interact. energy: -0.641
local terms energy: -372.833474
where:
bonds (distance) C4'-P energy: -66.547
bonds (distance) P-C4' energy: -68.399
flat angles C4'-P-C4' energy: -70.841
flat angles P-C4'-P energy: -53.729
tors. eta vs tors. theta energy: -113.317
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: 8
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -1239.987606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.987606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.376143 (E_RNA)
where:
Base-Base interactions energy: -888.097
where: short stacking energy: -369.421
Base-Backbone interact. energy: -0.830
local terms energy: -352.449490
where:
bonds (distance) C4'-P energy: -48.931
bonds (distance) P-C4' energy: -53.731
flat angles C4'-P-C4' energy: -79.768
flat angles P-C4'-P energy: -57.450
tors. eta vs tors. theta energy: -112.569
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: 5, replica: 2
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -1183.314327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.314327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.759460 (E_RNA)
where:
Base-Base interactions energy: -846.570
where: short stacking energy: -344.333
Base-Backbone interact. energy: -1.179
local terms energy: -337.010381
where:
bonds (distance) C4'-P energy: -50.204
bonds (distance) P-C4' energy: -56.247
flat angles C4'-P-C4' energy: -73.117
flat angles P-C4'-P energy: -48.705
tors. eta vs tors. theta energy: -108.738
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: 6, replica: 9
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -1173.158789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.158789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.769366 (E_RNA)
where:
Base-Base interactions energy: -849.582
where: short stacking energy: -330.020
Base-Backbone interact. energy: -0.986
local terms energy: -323.201027
where:
bonds (distance) C4'-P energy: -49.968
bonds (distance) P-C4' energy: -62.681
flat angles C4'-P-C4' energy: -63.047
flat angles P-C4'-P energy: -52.522
tors. eta vs tors. theta energy: -94.983
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: 7, replica: 3
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -1048.341932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.341932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.475204 (E_RNA)
where:
Base-Base interactions energy: -736.988
where: short stacking energy: -291.197
Base-Backbone interact. energy: 0.174
local terms energy: -316.661314
where:
bonds (distance) C4'-P energy: -60.182
bonds (distance) P-C4' energy: -62.334
flat angles C4'-P-C4' energy: -60.734
flat angles P-C4'-P energy: -51.329
tors. eta vs tors. theta energy: -82.083
Dist. restrs. and SS energy: 5.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -1013.672030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.672030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.835078 (E_RNA)
where:
Base-Base interactions energy: -714.413
where: short stacking energy: -250.289
Base-Backbone interact. energy: 4.656
local terms energy: -311.077845
where:
bonds (distance) C4'-P energy: -63.672
bonds (distance) P-C4' energy: -70.212
flat angles C4'-P-C4' energy: -61.199
flat angles P-C4'-P energy: -47.078
tors. eta vs tors. theta energy: -68.917
Dist. restrs. and SS energy: 7.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -964.294035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.294035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.130804 (E_RNA)
where:
Base-Base interactions energy: -693.282
where: short stacking energy: -259.624
Base-Backbone interact. energy: -0.081
local terms energy: -276.768054
where:
bonds (distance) C4'-P energy: -49.350
bonds (distance) P-C4' energy: -55.700
flat angles C4'-P-C4' energy: -62.075
flat angles P-C4'-P energy: -39.829
tors. eta vs tors. theta energy: -69.814
Dist. restrs. and SS energy: 5.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -922.799186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.799186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.936858 (E_RNA)
where:
Base-Base interactions energy: -667.894
where: short stacking energy: -253.967
Base-Backbone interact. energy: -1.209
local terms energy: -263.833478
where:
bonds (distance) C4'-P energy: -52.626
bonds (distance) P-C4' energy: -51.013
flat angles C4'-P-C4' energy: -57.357
flat angles P-C4'-P energy: -35.015
tors. eta vs tors. theta energy: -67.823
Dist. restrs. and SS energy: 10.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -1314.584569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.584569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.163413 (E_RNA)
where:
Base-Base interactions energy: -930.612
where: short stacking energy: -384.303
Base-Backbone interact. energy: 0.424
local terms energy: -384.975431
where:
bonds (distance) C4'-P energy: -73.386
bonds (distance) P-C4' energy: -55.868
flat angles C4'-P-C4' energy: -78.600
flat angles P-C4'-P energy: -55.564
tors. eta vs tors. theta energy: -121.557
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: 2, replica: 1
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -1272.075601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.075601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.345980 (E_RNA)
where:
Base-Base interactions energy: -891.742
where: short stacking energy: -368.577
Base-Backbone interact. energy: 0.548
local terms energy: -382.152394
where:
bonds (distance) C4'-P energy: -64.522
bonds (distance) P-C4' energy: -62.877
flat angles C4'-P-C4' energy: -82.078
flat angles P-C4'-P energy: -59.213
tors. eta vs tors. theta energy: -113.462
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: 3, replica: 7
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -1274.268060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.268060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.218372 (E_RNA)
where:
Base-Base interactions energy: -894.271
where: short stacking energy: -374.262
Base-Backbone interact. energy: 1.233
local terms energy: -382.181192
where:
bonds (distance) C4'-P energy: -64.016
bonds (distance) P-C4' energy: -66.979
flat angles C4'-P-C4' energy: -74.647
flat angles P-C4'-P energy: -59.825
tors. eta vs tors. theta energy: -116.714
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: 4, replica: 8
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -1258.400711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.400711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.207983 (E_RNA)
where:
Base-Base interactions energy: -892.301
where: short stacking energy: -363.118
Base-Backbone interact. energy: -1.096
local terms energy: -365.810611
where:
bonds (distance) C4'-P energy: -70.137
bonds (distance) P-C4' energy: -54.969
flat angles C4'-P-C4' energy: -80.422
flat angles P-C4'-P energy: -50.627
tors. eta vs tors. theta energy: -109.656
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: 2
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -1193.870563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.870563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.370591 (E_RNA)
where:
Base-Base interactions energy: -839.443
where: short stacking energy: -323.954
Base-Backbone interact. energy: -0.721
local terms energy: -354.206521
where:
bonds (distance) C4'-P energy: -61.350
bonds (distance) P-C4' energy: -73.557
flat angles C4'-P-C4' energy: -67.622
flat angles P-C4'-P energy: -53.456
tors. eta vs tors. theta energy: -98.221
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: 6, replica: 9
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -1163.937237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.937237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.210407 (E_RNA)
where:
Base-Base interactions energy: -835.375
where: short stacking energy: -346.339
Base-Backbone interact. energy: 1.309
local terms energy: -331.144998
where:
bonds (distance) C4'-P energy: -48.613
bonds (distance) P-C4' energy: -61.886
flat angles C4'-P-C4' energy: -70.593
flat angles P-C4'-P energy: -45.447
tors. eta vs tors. theta energy: -104.607
Dist. restrs. and SS energy: 1.273 (S_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: 245
Temperature: 1.200000
Total energy: -1049.932891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.932891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.205909 (E_RNA)
where:
Base-Base interactions energy: -743.070
where: short stacking energy: -289.778
Base-Backbone interact. energy: -0.190
local terms energy: -309.945655
where:
bonds (distance) C4'-P energy: -47.215
bonds (distance) P-C4' energy: -66.323
flat angles C4'-P-C4' energy: -69.277
flat angles P-C4'-P energy: -48.202
tors. eta vs tors. theta energy: -78.928
Dist. restrs. and SS energy: 3.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -1010.815168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.815168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.196397 (E_RNA)
where:
Base-Base interactions energy: -733.115
where: short stacking energy: -288.136
Base-Backbone interact. energy: -0.439
local terms energy: -280.642192
where:
bonds (distance) C4'-P energy: -44.753
bonds (distance) P-C4' energy: -52.412
flat angles C4'-P-C4' energy: -61.982
flat angles P-C4'-P energy: -46.612
tors. eta vs tors. theta energy: -74.884
Dist. restrs. and SS energy: 3.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -1004.747354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.747354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.849110 (E_RNA)
where:
Base-Base interactions energy: -725.322
where: short stacking energy: -277.696
Base-Backbone interact. energy: 0.255
local terms energy: -281.782361
where:
bonds (distance) C4'-P energy: -49.261
bonds (distance) P-C4' energy: -56.626
flat angles C4'-P-C4' energy: -62.058
flat angles P-C4'-P energy: -27.777
tors. eta vs tors. theta energy: -86.060
Dist. restrs. and SS energy: 2.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -893.579426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.579426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.735999 (E_RNA)
where:
Base-Base interactions energy: -654.323
where: short stacking energy: -253.865
Base-Backbone interact. energy: 1.191
local terms energy: -257.603979
where:
bonds (distance) C4'-P energy: -41.891
bonds (distance) P-C4' energy: -65.820
flat angles C4'-P-C4' energy: -58.518
flat angles P-C4'-P energy: -33.438
tors. eta vs tors. theta energy: -57.937
Dist. restrs. and SS energy: 17.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -1294.671502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.671502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.468108 (E_RNA)
where:
Base-Base interactions energy: -921.903
where: short stacking energy: -382.775
Base-Backbone interact. energy: -0.404
local terms energy: -373.161264
where:
bonds (distance) C4'-P energy: -67.746
bonds (distance) P-C4' energy: -68.365
flat angles C4'-P-C4' energy: -75.190
flat angles P-C4'-P energy: -52.398
tors. eta vs tors. theta energy: -109.463
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -1265.975625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.975625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.347354 (E_RNA)
where:
Base-Base interactions energy: -879.082
where: short stacking energy: -349.994
Base-Backbone interact. energy: 1.804
local terms energy: -390.069280
where:
bonds (distance) C4'-P energy: -71.215
bonds (distance) P-C4' energy: -74.593
flat angles C4'-P-C4' energy: -73.422
flat angles P-C4'-P energy: -61.063
tors. eta vs tors. theta energy: -109.776
Dist. restrs. and SS energy: 1.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -1260.656575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.656575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.425101 (E_RNA)
where:
Base-Base interactions energy: -888.771
where: short stacking energy: -375.208
Base-Backbone interact. energy: -1.574
local terms energy: -371.079965
where:
bonds (distance) C4'-P energy: -57.572
bonds (distance) P-C4' energy: -64.941
flat angles C4'-P-C4' energy: -80.369
flat angles P-C4'-P energy: -55.445
tors. eta vs tors. theta energy: -112.753
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: 4, replica: 7
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -1238.595081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.595081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.319256 (E_RNA)
where:
Base-Base interactions energy: -886.188
where: short stacking energy: -375.111
Base-Backbone interact. energy: 2.061
local terms energy: -355.191703
where:
bonds (distance) C4'-P energy: -69.093
bonds (distance) P-C4' energy: -54.812
flat angles C4'-P-C4' energy: -68.503
flat angles P-C4'-P energy: -50.085
tors. eta vs tors. theta energy: -112.698
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: 5, replica: 9
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -1194.718321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.718321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.307297 (E_RNA)
where:
Base-Base interactions energy: -844.162
where: short stacking energy: -339.317
Base-Backbone interact. energy: -0.904
local terms energy: -350.241523
where:
bonds (distance) C4'-P energy: -59.863
bonds (distance) P-C4' energy: -69.572
flat angles C4'-P-C4' energy: -71.518
flat angles P-C4'-P energy: -40.806
tors. eta vs tors. theta energy: -108.482
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: 2
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -1174.304405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.304405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.445559 (E_RNA)
where:
Base-Base interactions energy: -835.730
where: short stacking energy: -334.036
Base-Backbone interact. energy: -1.267
local terms energy: -338.448749
where:
bonds (distance) C4'-P energy: -68.102
bonds (distance) P-C4' energy: -59.620
flat angles C4'-P-C4' energy: -67.549
flat angles P-C4'-P energy: -42.182
tors. eta vs tors. theta energy: -100.996
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: 4
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -1053.400348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.400348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.078528 (E_RNA)
where:
Base-Base interactions energy: -747.114
where: short stacking energy: -289.319
Base-Backbone interact. energy: -0.100
local terms energy: -313.864747
where:
bonds (distance) C4'-P energy: -51.755
bonds (distance) P-C4' energy: -62.182
flat angles C4'-P-C4' energy: -71.074
flat angles P-C4'-P energy: -44.813
tors. eta vs tors. theta energy: -84.042
Dist. restrs. and SS energy: 7.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -1011.584372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.584372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.821264 (E_RNA)
where:
Base-Base interactions energy: -702.090
where: short stacking energy: -266.208
Base-Backbone interact. energy: 5.448
local terms energy: -319.179186
where:
bonds (distance) C4'-P energy: -60.935
bonds (distance) P-C4' energy: -57.076
flat angles C4'-P-C4' energy: -69.613
flat angles P-C4'-P energy: -51.612
tors. eta vs tors. theta energy: -79.943
Dist. restrs. and SS energy: 4.237 (S_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: 246
Temperature: 1.300000
Total energy: -995.792376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.792376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.214273 (E_RNA)
where:
Base-Base interactions energy: -737.294
where: short stacking energy: -283.266
Base-Backbone interact. energy: 2.042
local terms energy: -270.962109
where:
bonds (distance) C4'-P energy: -53.959
bonds (distance) P-C4' energy: -44.124
flat angles C4'-P-C4' energy: -60.231
flat angles P-C4'-P energy: -34.186
tors. eta vs tors. theta energy: -78.462
Dist. restrs. and SS energy: 10.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -889.344119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.344119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.840724 (E_RNA)
where:
Base-Base interactions energy: -654.815
where: short stacking energy: -250.336
Base-Backbone interact. energy: -2.178
local terms energy: -247.847496
where:
bonds (distance) C4'-P energy: -42.245
bonds (distance) P-C4' energy: -52.786
flat angles C4'-P-C4' energy: -61.353
flat angles P-C4'-P energy: -23.326
tors. eta vs tors. theta energy: -68.138
Dist. restrs. and SS energy: 15.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -1289.739221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.739221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.388695 (E_RNA)
where:
Base-Base interactions energy: -913.533
where: short stacking energy: -382.659
Base-Backbone interact. energy: -0.586
local terms energy: -376.268782
where:
bonds (distance) C4'-P energy: -65.475
bonds (distance) P-C4' energy: -63.656
flat angles C4'-P-C4' energy: -75.366
flat angles P-C4'-P energy: -56.744
tors. eta vs tors. theta energy: -115.027
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: 2, replica: 8
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -1273.527140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.527140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.762817 (E_RNA)
where:
Base-Base interactions energy: -903.516
where: short stacking energy: -375.105
Base-Backbone interact. energy: -0.529
local terms energy: -370.717873
where:
bonds (distance) C4'-P energy: -62.857
bonds (distance) P-C4' energy: -70.186
flat angles C4'-P-C4' energy: -72.937
flat angles P-C4'-P energy: -51.429
tors. eta vs tors. theta energy: -113.308
Dist. restrs. and SS energy: 1.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -1236.521016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.521016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.137065 (E_RNA)
where:
Base-Base interactions energy: -863.440
where: short stacking energy: -362.283
Base-Backbone interact. energy: -0.687
local terms energy: -374.010299
where:
bonds (distance) C4'-P energy: -71.047
bonds (distance) P-C4' energy: -52.801
flat angles C4'-P-C4' energy: -75.721
flat angles P-C4'-P energy: -62.927
tors. eta vs tors. theta energy: -111.515
Dist. restrs. and SS energy: 1.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -1238.187273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.187273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.986723 (E_RNA)
where:
Base-Base interactions energy: -898.158
where: short stacking energy: -360.708
Base-Backbone interact. energy: -0.864
local terms energy: -339.964640
where:
bonds (distance) C4'-P energy: -52.665
bonds (distance) P-C4' energy: -66.405
flat angles C4'-P-C4' energy: -74.107
flat angles P-C4'-P energy: -45.412
tors. eta vs tors. theta energy: -101.375
Dist. restrs. and SS energy: 0.799 (S_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: 247
Temperature: 1.100000
Total energy: -1202.491249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.491249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.809127 (E_RNA)
where:
Base-Base interactions energy: -867.146
where: short stacking energy: -348.469
Base-Backbone interact. energy: -0.837
local terms energy: -334.826010
where:
bonds (distance) C4'-P energy: -58.489
bonds (distance) P-C4' energy: -52.402
flat angles C4'-P-C4' energy: -72.181
flat angles P-C4'-P energy: -52.699
tors. eta vs tors. theta energy: -99.056
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: 2
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -1174.580372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.580372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.474412 (E_RNA)
where:
Base-Base interactions energy: -826.267
where: short stacking energy: -337.452
Base-Backbone interact. energy: 1.509
local terms energy: -351.716319
where:
bonds (distance) C4'-P energy: -56.413
bonds (distance) P-C4' energy: -67.377
flat angles C4'-P-C4' energy: -75.955
flat angles P-C4'-P energy: -48.887
tors. eta vs tors. theta energy: -103.085
Dist. restrs. and SS energy: 1.894 (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: 4
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -1055.455356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.455356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.209427 (E_RNA)
where:
Base-Base interactions energy: -759.752
where: short stacking energy: -312.594
Base-Backbone interact. energy: -0.765
local terms energy: -300.692236
where:
bonds (distance) C4'-P energy: -53.314
bonds (distance) P-C4' energy: -54.645
flat angles C4'-P-C4' energy: -65.267
flat angles P-C4'-P energy: -40.957
tors. eta vs tors. theta energy: -86.508
Dist. restrs. and SS energy: 5.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -1022.424021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.424021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.005555 (E_RNA)
where:
Base-Base interactions energy: -712.061
where: short stacking energy: -265.872
Base-Backbone interact. energy: -0.943
local terms energy: -314.001084
where:
bonds (distance) C4'-P energy: -57.201
bonds (distance) P-C4' energy: -56.416
flat angles C4'-P-C4' energy: -68.876
flat angles P-C4'-P energy: -51.280
tors. eta vs tors. theta energy: -80.227
Dist. restrs. and SS energy: 4.582 (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: 6
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -996.346274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.346274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.861782 (E_RNA)
where:
Base-Base interactions energy: -714.271
where: short stacking energy: -269.031
Base-Backbone interact. energy: -0.502
local terms energy: -284.088730
where:
bonds (distance) C4'-P energy: -52.914
bonds (distance) P-C4' energy: -61.278
flat angles C4'-P-C4' energy: -57.740
flat angles P-C4'-P energy: -37.920
tors. eta vs tors. theta energy: -74.237
Dist. restrs. and SS energy: 2.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -906.774863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.774863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.720559 (E_RNA)
where:
Base-Base interactions energy: -657.349
where: short stacking energy: -255.553
Base-Backbone interact. energy: 0.801
local terms energy: -259.172880
where:
bonds (distance) C4'-P energy: -50.615
bonds (distance) P-C4' energy: -55.203
flat angles C4'-P-C4' energy: -50.168
flat angles P-C4'-P energy: -35.941
tors. eta vs tors. theta energy: -67.246
Dist. restrs. and SS energy: 8.946 (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: 8
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -1298.725845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.725845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.563069 (E_RNA)
where:
Base-Base interactions energy: -913.239
where: short stacking energy: -372.149
Base-Backbone interact. energy: -1.678
local terms energy: -384.645844
where:
bonds (distance) C4'-P energy: -64.034
bonds (distance) P-C4' energy: -74.980
flat angles C4'-P-C4' energy: -75.043
flat angles P-C4'-P energy: -59.948
tors. eta vs tors. theta energy: -110.640
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: 2, replica: 5
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -1265.176687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.176687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.109717 (E_RNA)
where:
Base-Base interactions energy: -897.669
where: short stacking energy: -375.352
Base-Backbone interact. energy: -0.773
local terms energy: -367.667110
where:
bonds (distance) C4'-P energy: -66.905
bonds (distance) P-C4' energy: -73.380
flat angles C4'-P-C4' energy: -68.251
flat angles P-C4'-P energy: -49.192
tors. eta vs tors. theta energy: -109.940
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: 3, replica: 7
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -1251.585536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.585536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.279110 (E_RNA)
where:
Base-Base interactions energy: -877.640
where: short stacking energy: -350.899
Base-Backbone interact. energy: -0.012
local terms energy: -374.627434
where:
bonds (distance) C4'-P energy: -61.382
bonds (distance) P-C4' energy: -66.925
flat angles C4'-P-C4' energy: -77.736
flat angles P-C4'-P energy: -57.667
tors. eta vs tors. theta energy: -110.918
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: 4, replica: 1
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -1208.224405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.224405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.741890 (E_RNA)
where:
Base-Base interactions energy: -847.051
where: short stacking energy: -334.852
Base-Backbone interact. energy: -0.351
local terms energy: -362.339438
where:
bonds (distance) C4'-P energy: -64.941
bonds (distance) P-C4' energy: -65.108
flat angles C4'-P-C4' energy: -75.309
flat angles P-C4'-P energy: -44.888
tors. eta vs tors. theta energy: -112.093
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: 5, replica: 2
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -1196.059691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.059691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.194327 (E_RNA)
where:
Base-Base interactions energy: -866.752
where: short stacking energy: -340.486
Base-Backbone interact. energy: -0.580
local terms energy: -329.862547
where:
bonds (distance) C4'-P energy: -57.767
bonds (distance) P-C4' energy: -47.265
flat angles C4'-P-C4' energy: -73.227
flat angles P-C4'-P energy: -49.336
tors. eta vs tors. theta energy: -102.268
Dist. restrs. and SS energy: 1.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -1163.494014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.494014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.299308 (E_RNA)
where:
Base-Base interactions energy: -833.968
where: short stacking energy: -330.504
Base-Backbone interact. energy: 0.075
local terms energy: -331.405745
where:
bonds (distance) C4'-P energy: -51.347
bonds (distance) P-C4' energy: -64.865
flat angles C4'-P-C4' energy: -64.936
flat angles P-C4'-P energy: -52.247
tors. eta vs tors. theta energy: -98.011
Dist. restrs. and SS energy: 1.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -1088.867386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.867386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.951599 (E_RNA)
where:
Base-Base interactions energy: -762.428
where: short stacking energy: -280.212
Base-Backbone interact. energy: -1.270
local terms energy: -326.253838
where:
bonds (distance) C4'-P energy: -58.176
bonds (distance) P-C4' energy: -62.048
flat angles C4'-P-C4' energy: -69.987
flat angles P-C4'-P energy: -52.531
tors. eta vs tors. theta energy: -83.511
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: 8, replica: 4
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -1025.509628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.509628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.694915 (E_RNA)
where:
Base-Base interactions energy: -739.638
where: short stacking energy: -277.629
Base-Backbone interact. energy: 1.816
local terms energy: -290.872754
where:
bonds (distance) C4'-P energy: -51.070
bonds (distance) P-C4' energy: -54.656
flat angles C4'-P-C4' energy: -70.192
flat angles P-C4'-P energy: -40.384
tors. eta vs tors. theta energy: -74.570
Dist. restrs. and SS energy: 3.185 (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: 248
Temperature: 1.300000
Total energy: -966.340078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.340078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.157485 (E_RNA)
where:
Base-Base interactions energy: -683.039
where: short stacking energy: -270.966
Base-Backbone interact. energy: 6.730
local terms energy: -300.848852
where:
bonds (distance) C4'-P energy: -57.063
bonds (distance) P-C4' energy: -62.800
flat angles C4'-P-C4' energy: -64.703
flat angles P-C4'-P energy: -43.574
tors. eta vs tors. theta energy: -72.709
Dist. restrs. and SS energy: 10.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -909.393982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.393982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.568636 (E_RNA)
where:
Base-Base interactions energy: -645.346
where: short stacking energy: -247.079
Base-Backbone interact. energy: -0.420
local terms energy: -269.802763
where:
bonds (distance) C4'-P energy: -58.913
bonds (distance) P-C4' energy: -52.772
flat angles C4'-P-C4' energy: -48.928
flat angles P-C4'-P energy: -39.746
tors. eta vs tors. theta energy: -69.445
Dist. restrs. and SS energy: 6.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -1304.654921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.654921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.179079 (E_RNA)
where:
Base-Base interactions energy: -921.893
where: short stacking energy: -382.527
Base-Backbone interact. energy: -0.480
local terms energy: -383.806583
where:
bonds (distance) C4'-P energy: -72.992
bonds (distance) P-C4' energy: -64.089
flat angles C4'-P-C4' energy: -79.391
flat angles P-C4'-P energy: -56.238
tors. eta vs tors. theta energy: -111.096
Dist. restrs. and SS energy: 1.524 (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: 7
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -1281.456292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.456292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.992292 (E_RNA)
where:
Base-Base interactions energy: -899.152
where: short stacking energy: -371.977
Base-Backbone interact. energy: -2.138
local terms energy: -380.702060
where:
bonds (distance) C4'-P energy: -71.082
bonds (distance) P-C4' energy: -72.721
flat angles C4'-P-C4' energy: -76.462
flat angles P-C4'-P energy: -48.573
tors. eta vs tors. theta energy: -111.865
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: 3, replica: 5
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -1283.332825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.332825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.194579 (E_RNA)
where:
Base-Base interactions energy: -908.555
where: short stacking energy: -364.331
Base-Backbone interact. energy: -2.550
local terms energy: -373.089661
where:
bonds (distance) C4'-P energy: -65.493
bonds (distance) P-C4' energy: -54.376
flat angles C4'-P-C4' energy: -80.998
flat angles P-C4'-P energy: -59.550
tors. eta vs tors. theta energy: -112.673
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: 4, replica: 1
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -1232.353983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.353983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.101556 (E_RNA)
where:
Base-Base interactions energy: -865.573
where: short stacking energy: -365.336
Base-Backbone interact. energy: -0.238
local terms energy: -367.290945
where:
bonds (distance) C4'-P energy: -67.120
bonds (distance) P-C4' energy: -63.630
flat angles C4'-P-C4' energy: -74.756
flat angles P-C4'-P energy: -49.345
tors. eta vs tors. theta energy: -112.440
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: 5, replica: 2
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -1212.545890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.545890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.288476 (E_RNA)
where:
Base-Base interactions energy: -854.170
where: short stacking energy: -347.016
Base-Backbone interact. energy: -0.385
local terms energy: -359.733544
where:
bonds (distance) C4'-P energy: -62.199
bonds (distance) P-C4' energy: -60.166
flat angles C4'-P-C4' energy: -72.462
flat angles P-C4'-P energy: -54.368
tors. eta vs tors. theta energy: -110.539
Dist. restrs. and SS energy: 1.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -1159.475302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.475302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.227711 (E_RNA)
where:
Base-Base interactions energy: -815.820
where: short stacking energy: -330.364
Base-Backbone interact. energy: -0.213
local terms energy: -345.194545
where:
bonds (distance) C4'-P energy: -61.409
bonds (distance) P-C4' energy: -69.340
flat angles C4'-P-C4' energy: -71.426
flat angles P-C4'-P energy: -45.819
tors. eta vs tors. theta energy: -97.201
Dist. restrs. and SS energy: 1.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -1052.307041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.307041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.747067 (E_RNA)
where:
Base-Base interactions energy: -782.091
where: short stacking energy: -291.724
Base-Backbone interact. energy: 0.435
local terms energy: -277.091086
where:
bonds (distance) C4'-P energy: -49.291
bonds (distance) P-C4' energy: -44.143
flat angles C4'-P-C4' energy: -67.347
flat angles P-C4'-P energy: -38.964
tors. eta vs tors. theta energy: -77.347
Dist. restrs. and SS energy: 6.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -1033.152160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.152160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.987362 (E_RNA)
where:
Base-Base interactions energy: -736.967
where: short stacking energy: -269.762
Base-Backbone interact. energy: 3.811
local terms energy: -301.831637
where:
bonds (distance) C4'-P energy: -51.789
bonds (distance) P-C4' energy: -70.886
flat angles C4'-P-C4' energy: -68.439
flat angles P-C4'-P energy: -38.446
tors. eta vs tors. theta energy: -72.271
Dist. restrs. and SS energy: 1.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -956.334625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.334625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.400038 (E_RNA)
where:
Base-Base interactions energy: -681.715
where: short stacking energy: -271.319
Base-Backbone interact. energy: -1.597
local terms energy: -278.088223
where:
bonds (distance) C4'-P energy: -62.364
bonds (distance) P-C4' energy: -47.818
flat angles C4'-P-C4' energy: -70.117
flat angles P-C4'-P energy: -28.105
tors. eta vs tors. theta energy: -69.684
Dist. restrs. and SS energy: 5.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -871.986626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.986626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.785889 (E_RNA)
where:
Base-Base interactions energy: -633.910
where: short stacking energy: -228.619
Base-Backbone interact. energy: -0.245
local terms energy: -251.630424
where:
bonds (distance) C4'-P energy: -47.294
bonds (distance) P-C4' energy: -48.476
flat angles C4'-P-C4' energy: -59.316
flat angles P-C4'-P energy: -32.625
tors. eta vs tors. theta energy: -63.920
Dist. restrs. and SS energy: 13.799 (S_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: 250
Temperature: 0.900000
Total energy: -1286.982186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.982186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.962499 (E_RNA)
where:
Base-Base interactions energy: -898.944
where: short stacking energy: -365.734
Base-Backbone interact. energy: -1.312
local terms energy: -387.706395
where:
bonds (distance) C4'-P energy: -65.749
bonds (distance) P-C4' energy: -69.585
flat angles C4'-P-C4' energy: -85.035
flat angles P-C4'-P energy: -60.122
tors. eta vs tors. theta energy: -107.215
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: 2, replica: 7
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -1277.912611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.912611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.571737 (E_RNA)
where:
Base-Base interactions energy: -897.866
where: short stacking energy: -375.144
Base-Backbone interact. energy: -2.517
local terms energy: -379.188588
where:
bonds (distance) C4'-P energy: -70.060
bonds (distance) P-C4' energy: -61.904
flat angles C4'-P-C4' energy: -81.882
flat angles P-C4'-P energy: -49.351
tors. eta vs tors. theta energy: -115.991
Dist. restrs. and SS energy: 1.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -1254.884501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.884501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.687303 (E_RNA)
where:
Base-Base interactions energy: -877.215
where: short stacking energy: -350.302
Base-Backbone interact. energy: -0.518
local terms energy: -377.954182
where:
bonds (distance) C4'-P energy: -61.929
bonds (distance) P-C4' energy: -66.612
flat angles C4'-P-C4' energy: -76.306
flat angles P-C4'-P energy: -58.457
tors. eta vs tors. theta energy: -114.649
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: 4, replica: 5
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -1246.578393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.578393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.244705 (E_RNA)
where:
Base-Base interactions energy: -893.459
where: short stacking energy: -362.468
Base-Backbone interact. energy: -0.652
local terms energy: -353.133335
where:
bonds (distance) C4'-P energy: -51.418
bonds (distance) P-C4' energy: -57.992
flat angles C4'-P-C4' energy: -77.054
flat angles P-C4'-P energy: -54.343
tors. eta vs tors. theta energy: -112.326
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: 5, replica: 2
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -1232.358469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.358469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.100145 (E_RNA)
where:
Base-Base interactions energy: -873.176
where: short stacking energy: -361.299
Base-Backbone interact. energy: -0.431
local terms energy: -359.492958
where:
bonds (distance) C4'-P energy: -56.253
bonds (distance) P-C4' energy: -63.045
flat angles C4'-P-C4' energy: -77.904
flat angles P-C4'-P energy: -46.879
tors. eta vs tors. theta energy: -115.412
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -1181.154123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.154123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.607513 (E_RNA)
where:
Base-Base interactions energy: -834.840
where: short stacking energy: -355.988
Base-Backbone interact. energy: -0.755
local terms energy: -347.012357
where:
bonds (distance) C4'-P energy: -50.657
bonds (distance) P-C4' energy: -58.681
flat angles C4'-P-C4' energy: -73.886
flat angles P-C4'-P energy: -48.543
tors. eta vs tors. theta energy: -115.245
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: 4
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -1041.199590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.199590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.381501 (E_RNA)
where:
Base-Base interactions energy: -738.760
where: short stacking energy: -284.510
Base-Backbone interact. energy: -0.817
local terms energy: -303.804087
where:
bonds (distance) C4'-P energy: -53.909
bonds (distance) P-C4' energy: -54.544
flat angles C4'-P-C4' energy: -68.865
flat angles P-C4'-P energy: -41.510
tors. eta vs tors. theta energy: -84.976
Dist. restrs. and SS energy: 2.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -1025.703014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.703014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.414855 (E_RNA)
where:
Base-Base interactions energy: -750.999
where: short stacking energy: -306.974
Base-Backbone interact. energy: 0.646
local terms energy: -281.061351
where:
bonds (distance) C4'-P energy: -44.918
bonds (distance) P-C4' energy: -58.620
flat angles C4'-P-C4' energy: -68.525
flat angles P-C4'-P energy: -31.170
tors. eta vs tors. theta energy: -77.829
Dist. restrs. and SS energy: 5.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -1009.139411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.139411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.006989 (E_RNA)
where:
Base-Base interactions energy: -705.745
where: short stacking energy: -282.050
Base-Backbone interact. energy: -0.371
local terms energy: -312.891199
where:
bonds (distance) C4'-P energy: -50.517
bonds (distance) P-C4' energy: -52.311
flat angles C4'-P-C4' energy: -76.163
flat angles P-C4'-P energy: -48.040
tors. eta vs tors. theta energy: -85.859
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: 10, replica: 10
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -860.079527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.079527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.141525 (E_RNA)
where:
Base-Base interactions energy: -634.512
where: short stacking energy: -247.546
Base-Backbone interact. energy: 2.907
local terms energy: -240.536711
where:
bonds (distance) C4'-P energy: -40.796
bonds (distance) P-C4' energy: -47.559
flat angles C4'-P-C4' energy: -57.488
flat angles P-C4'-P energy: -34.269
tors. eta vs tors. theta energy: -60.425
Dist. restrs. and SS energy: 12.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -1294.939475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.939475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.626801 (E_RNA)
where:
Base-Base interactions energy: -908.491
where: short stacking energy: -373.474
Base-Backbone interact. energy: -0.365
local terms energy: -386.770631
where:
bonds (distance) C4'-P energy: -74.866
bonds (distance) P-C4' energy: -63.036
flat angles C4'-P-C4' energy: -76.967
flat angles P-C4'-P energy: -55.090
tors. eta vs tors. theta energy: -116.810
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: 2, replica: 7
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -1283.134002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.134002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.800711 (E_RNA)
where:
Base-Base interactions energy: -893.389
where: short stacking energy: -363.697
Base-Backbone interact. energy: -0.923
local terms energy: -389.488318
where:
bonds (distance) C4'-P energy: -68.583
bonds (distance) P-C4' energy: -64.962
flat angles C4'-P-C4' energy: -81.885
flat angles P-C4'-P energy: -60.228
tors. eta vs tors. theta energy: -113.831
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: 3, replica: 1
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -1266.670748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.670748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.981475 (E_RNA)
where:
Base-Base interactions energy: -900.513
where: short stacking energy: -371.427
Base-Backbone interact. energy: -1.318
local terms energy: -366.150915
where:
bonds (distance) C4'-P energy: -54.166
bonds (distance) P-C4' energy: -69.033
flat angles C4'-P-C4' energy: -79.327
flat angles P-C4'-P energy: -51.065
tors. eta vs tors. theta energy: -112.561
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: 4, replica: 5
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -1225.723257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.723257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.888700 (E_RNA)
where:
Base-Base interactions energy: -885.650
where: short stacking energy: -364.591
Base-Backbone interact. energy: -0.277
local terms energy: -340.961812
where:
bonds (distance) C4'-P energy: -59.290
bonds (distance) P-C4' energy: -60.526
flat angles C4'-P-C4' energy: -66.461
flat angles P-C4'-P energy: -50.739
tors. eta vs tors. theta energy: -103.945
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: 5, replica: 2
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -1186.187506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.187506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.290430 (E_RNA)
where:
Base-Base interactions energy: -857.633
where: short stacking energy: -341.611
Base-Backbone interact. energy: -0.812
local terms energy: -328.846164
where:
bonds (distance) C4'-P energy: -63.510
bonds (distance) P-C4' energy: -61.393
flat angles C4'-P-C4' energy: -59.079
flat angles P-C4'-P energy: -45.724
tors. eta vs tors. theta energy: -99.140
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: 6, replica: 9
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -1172.158886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.158886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.690046 (E_RNA)
where:
Base-Base interactions energy: -828.761
where: short stacking energy: -341.658
Base-Backbone interact. energy: -0.470
local terms energy: -344.459361
where:
bonds (distance) C4'-P energy: -53.219
bonds (distance) P-C4' energy: -61.548
flat angles C4'-P-C4' energy: -72.128
flat angles P-C4'-P energy: -55.641
tors. eta vs tors. theta energy: -101.923
Dist. restrs. and SS energy: 1.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -1053.472895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.472895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.329819 (E_RNA)
where:
Base-Base interactions energy: -753.573
where: short stacking energy: -291.055
Base-Backbone interact. energy: 2.784
local terms energy: -305.540605
where:
bonds (distance) C4'-P energy: -60.308
bonds (distance) P-C4' energy: -51.616
flat angles C4'-P-C4' energy: -65.929
flat angles P-C4'-P energy: -49.730
tors. eta vs tors. theta energy: -77.957
Dist. restrs. and SS energy: 2.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -1020.962236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.962236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.918750 (E_RNA)
where:
Base-Base interactions energy: -741.194
where: short stacking energy: -279.019
Base-Backbone interact. energy: 5.517
local terms energy: -293.242280
where:
bonds (distance) C4'-P energy: -57.886
bonds (distance) P-C4' energy: -52.352
flat angles C4'-P-C4' energy: -64.166
flat angles P-C4'-P energy: -39.157
tors. eta vs tors. theta energy: -79.682
Dist. restrs. and SS energy: 7.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -985.763540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.763540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.298553 (E_RNA)
where:
Base-Base interactions energy: -720.931
where: short stacking energy: -261.000
Base-Backbone interact. energy: 1.086
local terms energy: -274.453913
where:
bonds (distance) C4'-P energy: -46.705
bonds (distance) P-C4' energy: -55.374
flat angles C4'-P-C4' energy: -66.486
flat angles P-C4'-P energy: -25.398
tors. eta vs tors. theta energy: -80.491
Dist. restrs. and SS energy: 8.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -877.827451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.827451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.088740 (E_RNA)
where:
Base-Base interactions energy: -634.163
where: short stacking energy: -241.358
Base-Backbone interact. energy: -1.618
local terms energy: -250.308162
where:
bonds (distance) C4'-P energy: -43.807
bonds (distance) P-C4' energy: -51.061
flat angles C4'-P-C4' energy: -53.818
flat angles P-C4'-P energy: -33.685
tors. eta vs tors. theta energy: -67.938
Dist. restrs. and SS energy: 8.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -1297.378791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.378791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.758941 (E_RNA)
where:
Base-Base interactions energy: -912.467
where: short stacking energy: -383.017
Base-Backbone interact. energy: -0.021
local terms energy: -385.271033
where:
bonds (distance) C4'-P energy: -72.146
bonds (distance) P-C4' energy: -69.115
flat angles C4'-P-C4' energy: -78.654
flat angles P-C4'-P energy: -52.167
tors. eta vs tors. theta energy: -113.189
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: 2, replica: 8
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -1280.493622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.493622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.027842 (E_RNA)
where:
Base-Base interactions energy: -900.164
where: short stacking energy: -373.500
Base-Backbone interact. energy: -0.317
local terms energy: -380.547024
where:
bonds (distance) C4'-P energy: -74.259
bonds (distance) P-C4' energy: -65.935
flat angles C4'-P-C4' energy: -74.796
flat angles P-C4'-P energy: -49.127
tors. eta vs tors. theta energy: -116.431
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: 1
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -1258.878908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.878908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.922969 (E_RNA)
where:
Base-Base interactions energy: -888.776
where: short stacking energy: -376.335
Base-Backbone interact. energy: 0.636
local terms energy: -371.783385
where:
bonds (distance) C4'-P energy: -56.935
bonds (distance) P-C4' energy: -75.071
flat angles C4'-P-C4' energy: -75.082
flat angles P-C4'-P energy: -49.727
tors. eta vs tors. theta energy: -114.968
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: 4, replica: 5
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -1229.227347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.227347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.030576 (E_RNA)
where:
Base-Base interactions energy: -856.211
where: short stacking energy: -345.471
Base-Backbone interact. energy: -0.595
local terms energy: -373.225066
where:
bonds (distance) C4'-P energy: -63.144
bonds (distance) P-C4' energy: -63.872
flat angles C4'-P-C4' energy: -76.009
flat angles P-C4'-P energy: -61.331
tors. eta vs tors. theta energy: -108.869
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: 5, replica: 9
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -1199.588457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.588457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.918923 (E_RNA)
where:
Base-Base interactions energy: -853.391
where: short stacking energy: -339.550
Base-Backbone interact. energy: -0.347
local terms energy: -346.180776
where:
bonds (distance) C4'-P energy: -56.336
bonds (distance) P-C4' energy: -70.499
flat angles C4'-P-C4' energy: -71.163
flat angles P-C4'-P energy: -41.918
tors. eta vs tors. theta energy: -106.265
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: 2
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -1180.035091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.035091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.995940 (E_RNA)
where:
Base-Base interactions energy: -857.297
where: short stacking energy: -334.562
Base-Backbone interact. energy: 0.274
local terms energy: -323.973319
where:
bonds (distance) C4'-P energy: -64.431
bonds (distance) P-C4' energy: -55.808
flat angles C4'-P-C4' energy: -59.262
flat angles P-C4'-P energy: -45.182
tors. eta vs tors. theta energy: -99.291
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: 7, replica: 3
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -1046.488922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.488922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.124968 (E_RNA)
where:
Base-Base interactions energy: -753.263
where: short stacking energy: -305.620
Base-Backbone interact. energy: 1.747
local terms energy: -296.608637
where:
bonds (distance) C4'-P energy: -54.359
bonds (distance) P-C4' energy: -52.878
flat angles C4'-P-C4' energy: -68.245
flat angles P-C4'-P energy: -39.859
tors. eta vs tors. theta energy: -81.268
Dist. restrs. and SS energy: 1.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -1018.820853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.820853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.286362 (E_RNA)
where:
Base-Base interactions energy: -723.492
where: short stacking energy: -280.483
Base-Backbone interact. energy: 2.925
local terms energy: -301.718871
where:
bonds (distance) C4'-P energy: -55.324
bonds (distance) P-C4' energy: -57.529
flat angles C4'-P-C4' energy: -64.200
flat angles P-C4'-P energy: -48.789
tors. eta vs tors. theta energy: -75.877
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: 9, replica: 6
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -1023.644555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.644555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.107486 (E_RNA)
where:
Base-Base interactions energy: -736.291
where: short stacking energy: -273.262
Base-Backbone interact. energy: -1.204
local terms energy: -292.611750
where:
bonds (distance) C4'-P energy: -52.685
bonds (distance) P-C4' energy: -59.446
flat angles C4'-P-C4' energy: -61.740
flat angles P-C4'-P energy: -34.531
tors. eta vs tors. theta energy: -84.209
Dist. restrs. and SS energy: 6.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -839.661691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.661691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.369010 (E_RNA)
where:
Base-Base interactions energy: -613.090
where: short stacking energy: -230.835
Base-Backbone interact. energy: 0.260
local terms energy: -240.539002
where:
bonds (distance) C4'-P energy: -50.735
bonds (distance) P-C4' energy: -62.083
flat angles C4'-P-C4' energy: -49.949
flat angles P-C4'-P energy: -22.483
tors. eta vs tors. theta energy: -55.290
Dist. restrs. and SS energy: 13.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -1271.666926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.666926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.341472 (E_RNA)
where:
Base-Base interactions energy: -898.283
where: short stacking energy: -369.480
Base-Backbone interact. energy: -0.383
local terms energy: -373.675918
where:
bonds (distance) C4'-P energy: -64.185
bonds (distance) P-C4' energy: -69.105
flat angles C4'-P-C4' energy: -77.340
flat angles P-C4'-P energy: -53.856
tors. eta vs tors. theta energy: -109.189
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: 2, replica: 1
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -1280.720082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.720082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.659316 (E_RNA)
where:
Base-Base interactions energy: -893.737
where: short stacking energy: -365.557
Base-Backbone interact. energy: -0.251
local terms energy: -387.670657
where:
bonds (distance) C4'-P energy: -66.548
bonds (distance) P-C4' energy: -69.116
flat angles C4'-P-C4' energy: -81.451
flat angles P-C4'-P energy: -61.825
tors. eta vs tors. theta energy: -108.731
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: 3, replica: 8
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -1260.081155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.081155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.630766 (E_RNA)
where:
Base-Base interactions energy: -905.388
where: short stacking energy: -363.910
Base-Backbone interact. energy: -0.539
local terms energy: -355.704077
where:
bonds (distance) C4'-P energy: -71.504
bonds (distance) P-C4' energy: -56.642
flat angles C4'-P-C4' energy: -64.556
flat angles P-C4'-P energy: -50.321
tors. eta vs tors. theta energy: -112.681
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: 4, replica: 5
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -1222.598611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.598611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.500135 (E_RNA)
where:
Base-Base interactions energy: -875.014
where: short stacking energy: -360.667
Base-Backbone interact. energy: 2.910
local terms energy: -351.395678
where:
bonds (distance) C4'-P energy: -65.082
bonds (distance) P-C4' energy: -54.656
flat angles C4'-P-C4' energy: -71.680
flat angles P-C4'-P energy: -50.974
tors. eta vs tors. theta energy: -109.004
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: 5, replica: 9
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -1180.455371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.455371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.644437 (E_RNA)
where:
Base-Base interactions energy: -836.985
where: short stacking energy: -340.589
Base-Backbone interact. energy: -0.671
local terms energy: -343.988456
where:
bonds (distance) C4'-P energy: -62.971
bonds (distance) P-C4' energy: -55.015
flat angles C4'-P-C4' energy: -77.777
flat angles P-C4'-P energy: -44.764
tors. eta vs tors. theta energy: -103.461
Dist. restrs. and SS energy: 1.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -1194.937447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.937447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.234695 (E_RNA)
where:
Base-Base interactions energy: -831.841
where: short stacking energy: -334.328
Base-Backbone interact. energy: -1.293
local terms energy: -363.100744
where:
bonds (distance) C4'-P energy: -68.747
bonds (distance) P-C4' energy: -70.895
flat angles C4'-P-C4' energy: -73.538
flat angles P-C4'-P energy: -43.591
tors. eta vs tors. theta energy: -106.330
Dist. restrs. and SS energy: 1.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -1033.069651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.069651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.283548 (E_RNA)
where:
Base-Base interactions energy: -731.956
where: short stacking energy: -280.891
Base-Backbone interact. energy: 1.112
local terms energy: -305.439738
where:
bonds (distance) C4'-P energy: -50.177
bonds (distance) P-C4' energy: -66.576
flat angles C4'-P-C4' energy: -69.369
flat angles P-C4'-P energy: -42.111
tors. eta vs tors. theta energy: -77.207
Dist. restrs. and SS energy: 3.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -1054.266565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.266565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.421259 (E_RNA)
where:
Base-Base interactions energy: -760.178
where: short stacking energy: -292.158
Base-Backbone interact. energy: 4.154
local terms energy: -302.396897
where:
bonds (distance) C4'-P energy: -58.059
bonds (distance) P-C4' energy: -55.630
flat angles C4'-P-C4' energy: -73.452
flat angles P-C4'-P energy: -32.649
tors. eta vs tors. theta energy: -82.608
Dist. restrs. and SS energy: 4.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -998.887378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.887378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.996189 (E_RNA)
where:
Base-Base interactions energy: -721.846
where: short stacking energy: -290.945
Base-Backbone interact. energy: 0.434
local terms energy: -285.584104
where:
bonds (distance) C4'-P energy: -48.876
bonds (distance) P-C4' energy: -59.718
flat angles C4'-P-C4' energy: -63.727
flat angles P-C4'-P energy: -38.440
tors. eta vs tors. theta energy: -74.823
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: 10, replica: 10
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -854.170227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.170227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.784242 (E_RNA)
where:
Base-Base interactions energy: -620.109
where: short stacking energy: -237.306
Base-Backbone interact. energy: -1.040
local terms energy: -250.635282
where:
bonds (distance) C4'-P energy: -53.780
bonds (distance) P-C4' energy: -46.892
flat angles C4'-P-C4' energy: -50.512
flat angles P-C4'-P energy: -38.667
tors. eta vs tors. theta energy: -60.783
Dist. restrs. and SS energy: 17.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -1291.513047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.513047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.061169 (E_RNA)
where:
Base-Base interactions energy: -931.398
where: short stacking energy: -384.751
Base-Backbone interact. energy: -0.415
local terms energy: -360.247583
where:
bonds (distance) C4'-P energy: -55.616
bonds (distance) P-C4' energy: -67.275
flat angles C4'-P-C4' energy: -74.220
flat angles P-C4'-P energy: -47.933
tors. eta vs tors. theta energy: -115.203
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: 7
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -1274.709493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.709493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.967638 (E_RNA)
where:
Base-Base interactions energy: -905.082
where: short stacking energy: -367.540
Base-Backbone interact. energy: 0.541
local terms energy: -371.426677
where:
bonds (distance) C4'-P energy: -57.343
bonds (distance) P-C4' energy: -68.584
flat angles C4'-P-C4' energy: -74.925
flat angles P-C4'-P energy: -60.114
tors. eta vs tors. theta energy: -110.461
Dist. restrs. and SS energy: 1.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -1243.517213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.517213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.338676 (E_RNA)
where:
Base-Base interactions energy: -873.953
where: short stacking energy: -354.250
Base-Backbone interact. energy: -0.470
local terms energy: -369.916204
where:
bonds (distance) C4'-P energy: -53.395
bonds (distance) P-C4' energy: -73.882
flat angles C4'-P-C4' energy: -77.222
flat angles P-C4'-P energy: -51.980
tors. eta vs tors. theta energy: -113.437
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: 4, replica: 8
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -1219.356999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.356999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.980315 (E_RNA)
where:
Base-Base interactions energy: -851.665
where: short stacking energy: -373.425
Base-Backbone interact. energy: -0.865
local terms energy: -368.450689
where:
bonds (distance) C4'-P energy: -63.851
bonds (distance) P-C4' energy: -68.910
flat angles C4'-P-C4' energy: -74.019
flat angles P-C4'-P energy: -46.180
tors. eta vs tors. theta energy: -115.490
Dist. restrs. and SS energy: 1.623 (S_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: 254
Temperature: 1.100000
Total energy: -1202.574766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.574766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.621666 (E_RNA)
where:
Base-Base interactions energy: -848.484
where: short stacking energy: -339.744
Base-Backbone interact. energy: -0.418
local terms energy: -354.719887
where:
bonds (distance) C4'-P energy: -57.962
bonds (distance) P-C4' energy: -75.683
flat angles C4'-P-C4' energy: -73.160
flat angles P-C4'-P energy: -47.521
tors. eta vs tors. theta energy: -100.394
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: 6, replica: 9
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -1157.991916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.991916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.955925 (E_RNA)
where:
Base-Base interactions energy: -843.095
where: short stacking energy: -342.532
Base-Backbone interact. energy: -2.187
local terms energy: -313.674699
where:
bonds (distance) C4'-P energy: -57.243
bonds (distance) P-C4' energy: -51.076
flat angles C4'-P-C4' energy: -67.398
flat angles P-C4'-P energy: -42.419
tors. eta vs tors. theta energy: -95.538
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: 7, replica: 3
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -1024.409138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.409138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.926282 (E_RNA)
where:
Base-Base interactions energy: -717.203
where: short stacking energy: -280.247
Base-Backbone interact. energy: -1.323
local terms energy: -312.400102
where:
bonds (distance) C4'-P energy: -56.469
bonds (distance) P-C4' energy: -64.271
flat angles C4'-P-C4' energy: -67.473
flat angles P-C4'-P energy: -50.674
tors. eta vs tors. theta energy: -73.513
Dist. restrs. and SS energy: 6.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -1024.363374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.363374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.392799 (E_RNA)
where:
Base-Base interactions energy: -718.089
where: short stacking energy: -274.992
Base-Backbone interact. energy: -0.035
local terms energy: -309.269356
where:
bonds (distance) C4'-P energy: -55.382
bonds (distance) P-C4' energy: -61.312
flat angles C4'-P-C4' energy: -58.912
flat angles P-C4'-P energy: -51.931
tors. eta vs tors. theta energy: -81.733
Dist. restrs. and SS energy: 3.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -1016.057401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.057401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.982258 (E_RNA)
where:
Base-Base interactions energy: -744.378
where: short stacking energy: -290.015
Base-Backbone interact. energy: 0.382
local terms energy: -274.986669
where:
bonds (distance) C4'-P energy: -55.219
bonds (distance) P-C4' energy: -48.159
flat angles C4'-P-C4' energy: -57.603
flat angles P-C4'-P energy: -34.950
tors. eta vs tors. theta energy: -79.056
Dist. restrs. and SS energy: 2.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -884.626348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.626348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.533237 (E_RNA)
where:
Base-Base interactions energy: -633.812
where: short stacking energy: -235.533
Base-Backbone interact. energy: 2.788
local terms energy: -271.509761
where:
bonds (distance) C4'-P energy: -58.283
bonds (distance) P-C4' energy: -58.508
flat angles C4'-P-C4' energy: -51.063
flat angles P-C4'-P energy: -40.619
tors. eta vs tors. theta energy: -63.037
Dist. restrs. and SS energy: 17.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -1307.038125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.038125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.654953 (E_RNA)
where:
Base-Base interactions energy: -913.791
where: short stacking energy: -375.139
Base-Backbone interact. energy: -1.892
local terms energy: -391.972033
where:
bonds (distance) C4'-P energy: -60.299
bonds (distance) P-C4' energy: -72.813
flat angles C4'-P-C4' energy: -79.252
flat angles P-C4'-P energy: -57.568
tors. eta vs tors. theta energy: -122.040
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: 2, replica: 7
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -1277.191133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.191133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.658994 (E_RNA)
where:
Base-Base interactions energy: -896.296
where: short stacking energy: -368.808
Base-Backbone interact. energy: -1.084
local terms energy: -380.279091
where:
bonds (distance) C4'-P energy: -59.625
bonds (distance) P-C4' energy: -63.710
flat angles C4'-P-C4' energy: -76.878
flat angles P-C4'-P energy: -65.775
tors. eta vs tors. theta energy: -114.291
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: 3, replica: 5
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -1274.491931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.491931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.686090 (E_RNA)
where:
Base-Base interactions energy: -894.653
where: short stacking energy: -395.067
Base-Backbone interact. energy: 3.017
local terms energy: -385.049923
where:
bonds (distance) C4'-P energy: -63.413
bonds (distance) P-C4' energy: -73.370
flat angles C4'-P-C4' energy: -73.688
flat angles P-C4'-P energy: -56.507
tors. eta vs tors. theta energy: -118.072
Dist. restrs. and SS energy: 2.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -1231.015057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.015057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.781873 (E_RNA)
where:
Base-Base interactions energy: -875.009
where: short stacking energy: -363.865
Base-Backbone interact. energy: -0.728
local terms energy: -356.045492
where:
bonds (distance) C4'-P energy: -58.813
bonds (distance) P-C4' energy: -62.676
flat angles C4'-P-C4' energy: -70.894
flat angles P-C4'-P energy: -50.677
tors. eta vs tors. theta energy: -112.985
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: 5, replica: 8
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -1207.696913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.696913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.850538 (E_RNA)
where:
Base-Base interactions energy: -850.062
where: short stacking energy: -347.774
Base-Backbone interact. energy: -0.624
local terms energy: -358.165405
where:
bonds (distance) C4'-P energy: -59.546
bonds (distance) P-C4' energy: -69.711
flat angles C4'-P-C4' energy: -70.182
flat angles P-C4'-P energy: -46.543
tors. eta vs tors. theta energy: -112.184
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: 6, replica: 3
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -1061.021693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.021693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.075670 (E_RNA)
where:
Base-Base interactions energy: -741.451
where: short stacking energy: -269.734
Base-Backbone interact. energy: -1.808
local terms energy: -318.816732
where:
bonds (distance) C4'-P energy: -63.451
bonds (distance) P-C4' energy: -66.086
flat angles C4'-P-C4' energy: -60.725
flat angles P-C4'-P energy: -52.285
tors. eta vs tors. theta energy: -76.270
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: 7, replica: 9
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -1129.234018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.234018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.101585 (E_RNA)
where:
Base-Base interactions energy: -814.851
where: short stacking energy: -329.754
Base-Backbone interact. energy: -0.273
local terms energy: -316.278896
where:
bonds (distance) C4'-P energy: -54.890
bonds (distance) P-C4' energy: -58.886
flat angles C4'-P-C4' energy: -59.938
flat angles P-C4'-P energy: -42.010
tors. eta vs tors. theta energy: -100.555
Dist. restrs. and SS energy: 1.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -1001.109097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.109097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.994041 (E_RNA)
where:
Base-Base interactions energy: -722.088
where: short stacking energy: -266.372
Base-Backbone interact. energy: -0.756
local terms energy: -280.150314
where:
bonds (distance) C4'-P energy: -43.404
bonds (distance) P-C4' energy: -68.156
flat angles C4'-P-C4' energy: -58.785
flat angles P-C4'-P energy: -41.406
tors. eta vs tors. theta energy: -68.399
Dist. restrs. and SS energy: 1.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -1016.518690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.518690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.227104 (E_RNA)
where:
Base-Base interactions energy: -744.584
where: short stacking energy: -285.071
Base-Backbone interact. energy: 1.835
local terms energy: -276.478010
where:
bonds (distance) C4'-P energy: -51.708
bonds (distance) P-C4' energy: -40.917
flat angles C4'-P-C4' energy: -61.687
flat angles P-C4'-P energy: -46.742
tors. eta vs tors. theta energy: -75.424
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: 10, replica: 10
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -927.721366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.721366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.594668 (E_RNA)
where:
Base-Base interactions energy: -652.475
where: short stacking energy: -251.603
Base-Backbone interact. energy: -0.320
local terms energy: -288.800550
where:
bonds (distance) C4'-P energy: -65.410
bonds (distance) P-C4' energy: -54.304
flat angles C4'-P-C4' energy: -67.204
flat angles P-C4'-P energy: -29.854
tors. eta vs tors. theta energy: -72.028
Dist. restrs. and SS energy: 13.873 (S_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: 256
Temperature: 0.900000
Total energy: -1279.801698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.801698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.360939 (E_RNA)
where:
Base-Base interactions energy: -909.169
where: short stacking energy: -375.658
Base-Backbone interact. energy: -0.631
local terms energy: -370.561165
where:
bonds (distance) C4'-P energy: -69.423
bonds (distance) P-C4' energy: -69.488
flat angles C4'-P-C4' energy: -68.140
flat angles P-C4'-P energy: -53.771
tors. eta vs tors. theta energy: -109.739
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: 2, replica: 1
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -1271.065669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.065669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.548524 (E_RNA)
where:
Base-Base interactions energy: -895.615
where: short stacking energy: -374.125
Base-Backbone interact. energy: -1.834
local terms energy: -375.099991
where:
bonds (distance) C4'-P energy: -67.895
bonds (distance) P-C4' energy: -67.930
flat angles C4'-P-C4' energy: -71.081
flat angles P-C4'-P energy: -53.045
tors. eta vs tors. theta energy: -115.149
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: 3, replica: 2
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -1265.521995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.521995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.374629 (E_RNA)
where:
Base-Base interactions energy: -898.850
where: short stacking energy: -366.628
Base-Backbone interact. energy: -0.583
local terms energy: -366.942234
where:
bonds (distance) C4'-P energy: -55.859
bonds (distance) P-C4' energy: -66.312
flat angles C4'-P-C4' energy: -76.391
flat angles P-C4'-P energy: -49.966
tors. eta vs tors. theta energy: -118.413
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: 4, replica: 5
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -1260.011208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.011208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.642924 (E_RNA)
where:
Base-Base interactions energy: -891.080
where: short stacking energy: -369.354
Base-Backbone interact. energy: -0.455
local terms energy: -369.107959
where:
bonds (distance) C4'-P energy: -56.682
bonds (distance) P-C4' energy: -67.406
flat angles C4'-P-C4' energy: -65.358
flat angles P-C4'-P energy: -65.500
tors. eta vs tors. theta energy: -114.163
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: 8
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -1168.563658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.563658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.420053 (E_RNA)
where:
Base-Base interactions energy: -840.136
where: short stacking energy: -347.195
Base-Backbone interact. energy: 1.157
local terms energy: -330.440835
where:
bonds (distance) C4'-P energy: -46.127
bonds (distance) P-C4' energy: -58.067
flat angles C4'-P-C4' energy: -68.835
flat angles P-C4'-P energy: -50.296
tors. eta vs tors. theta energy: -107.117
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -1063.085385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.085385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.552565 (E_RNA)
where:
Base-Base interactions energy: -755.092
where: short stacking energy: -305.764
Base-Backbone interact. energy: -0.012
local terms energy: -311.449060
where:
bonds (distance) C4'-P energy: -57.865
bonds (distance) P-C4' energy: -61.134
flat angles C4'-P-C4' energy: -62.620
flat angles P-C4'-P energy: -47.029
tors. eta vs tors. theta energy: -82.801
Dist. restrs. and SS energy: 3.467 (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: 9
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -1149.596013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.596013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.594324 (E_RNA)
where:
Base-Base interactions energy: -827.857
where: short stacking energy: -324.676
Base-Backbone interact. energy: -0.584
local terms energy: -322.153290
where:
bonds (distance) C4'-P energy: -44.145
bonds (distance) P-C4' energy: -62.133
flat angles C4'-P-C4' energy: -66.042
flat angles P-C4'-P energy: -45.244
tors. eta vs tors. theta energy: -104.589
Dist. restrs. and SS energy: 0.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -1000.206392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.206392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.100812 (E_RNA)
where:
Base-Base interactions energy: -706.515
where: short stacking energy: -278.218
Base-Backbone interact. energy: 0.576
local terms energy: -301.161778
where:
bonds (distance) C4'-P energy: -53.299
bonds (distance) P-C4' energy: -56.610
flat angles C4'-P-C4' energy: -53.867
flat angles P-C4'-P energy: -49.519
tors. eta vs tors. theta energy: -87.866
Dist. restrs. and SS energy: 6.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -1004.949802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.949802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.126177 (E_RNA)
where:
Base-Base interactions energy: -732.068
where: short stacking energy: -293.708
Base-Backbone interact. energy: 3.736
local terms energy: -277.794449
where:
bonds (distance) C4'-P energy: -42.512
bonds (distance) P-C4' energy: -55.409
flat angles C4'-P-C4' energy: -59.159
flat angles P-C4'-P energy: -41.515
tors. eta vs tors. theta energy: -79.200
Dist. restrs. and SS energy: 1.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -869.998249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.998249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.833977 (E_RNA)
where:
Base-Base interactions energy: -617.532
where: short stacking energy: -244.986
Base-Backbone interact. energy: 1.194
local terms energy: -265.495497
where:
bonds (distance) C4'-P energy: -55.557
bonds (distance) P-C4' energy: -61.050
flat angles C4'-P-C4' energy: -52.776
flat angles P-C4'-P energy: -31.174
tors. eta vs tors. theta energy: -64.938
Dist. restrs. and SS energy: 11.836 (S_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: 257
Temperature: 0.900000
Total energy: -1280.807143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.807143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.345373 (E_RNA)
where:
Base-Base interactions energy: -908.664
where: short stacking energy: -378.574
Base-Backbone interact. energy: -0.719
local terms energy: -371.961932
where:
bonds (distance) C4'-P energy: -57.903
bonds (distance) P-C4' energy: -71.428
flat angles C4'-P-C4' energy: -70.821
flat angles P-C4'-P energy: -57.118
tors. eta vs tors. theta energy: -114.692
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: 2, replica: 2
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -1294.089688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.089688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.441553 (E_RNA)
where:
Base-Base interactions energy: -922.205
where: short stacking energy: -366.731
Base-Backbone interact. energy: -0.443
local terms energy: -371.793667
where:
bonds (distance) C4'-P energy: -63.040
bonds (distance) P-C4' energy: -68.436
flat angles C4'-P-C4' energy: -74.400
flat angles P-C4'-P energy: -52.348
tors. eta vs tors. theta energy: -113.568
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: 3, replica: 1
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -1245.008641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.008641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.716067 (E_RNA)
where:
Base-Base interactions energy: -885.610
where: short stacking energy: -371.086
Base-Backbone interact. energy: -0.519
local terms energy: -359.586908
where:
bonds (distance) C4'-P energy: -55.744
bonds (distance) P-C4' energy: -71.155
flat angles C4'-P-C4' energy: -72.473
flat angles P-C4'-P energy: -55.853
tors. eta vs tors. theta energy: -104.361
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: 4, replica: 5
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -1238.990462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.990462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.029417 (E_RNA)
where:
Base-Base interactions energy: -878.441
where: short stacking energy: -364.699
Base-Backbone interact. energy: 0.371
local terms energy: -361.958826
where:
bonds (distance) C4'-P energy: -56.996
bonds (distance) P-C4' energy: -69.405
flat angles C4'-P-C4' energy: -72.204
flat angles P-C4'-P energy: -47.457
tors. eta vs tors. theta energy: -115.897
Dist. restrs. and SS energy: 1.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -1189.232067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.232067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.932858 (E_RNA)
where:
Base-Base interactions energy: -844.413
where: short stacking energy: -342.707
Base-Backbone interact. energy: -0.512
local terms energy: -345.007147
where:
bonds (distance) C4'-P energy: -67.753
bonds (distance) P-C4' energy: -61.803
flat angles C4'-P-C4' energy: -60.483
flat angles P-C4'-P energy: -54.339
tors. eta vs tors. theta energy: -100.629
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -1177.971499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.971499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.743858 (E_RNA)
where:
Base-Base interactions energy: -825.631
where: short stacking energy: -331.400
Base-Backbone interact. energy: -0.835
local terms energy: -353.277818
where:
bonds (distance) C4'-P energy: -56.209
bonds (distance) P-C4' energy: -66.725
flat angles C4'-P-C4' energy: -77.302
flat angles P-C4'-P energy: -46.531
tors. eta vs tors. theta energy: -106.511
Dist. restrs. and SS energy: 1.772 (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: 3
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -1043.840918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.840918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.101967 (E_RNA)
where:
Base-Base interactions energy: -768.011
where: short stacking energy: -291.806
Base-Backbone interact. energy: 5.497
local terms energy: -283.588589
where:
bonds (distance) C4'-P energy: -48.417
bonds (distance) P-C4' energy: -59.750
flat angles C4'-P-C4' energy: -59.593
flat angles P-C4'-P energy: -41.486
tors. eta vs tors. theta energy: -74.343
Dist. restrs. and SS energy: 2.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -1035.280260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.280260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.513976 (E_RNA)
where:
Base-Base interactions energy: -733.796
where: short stacking energy: -290.381
Base-Backbone interact. energy: -0.166
local terms energy: -302.551974
where:
bonds (distance) C4'-P energy: -64.523
bonds (distance) P-C4' energy: -53.816
flat angles C4'-P-C4' energy: -66.169
flat angles P-C4'-P energy: -37.921
tors. eta vs tors. theta energy: -80.124
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: 9, replica: 6
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -989.063067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.063067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.056869 (E_RNA)
where:
Base-Base interactions energy: -721.403
where: short stacking energy: -280.416
Base-Backbone interact. energy: 1.205
local terms energy: -276.858796
where:
bonds (distance) C4'-P energy: -42.683
bonds (distance) P-C4' energy: -55.622
flat angles C4'-P-C4' energy: -61.246
flat angles P-C4'-P energy: -39.388
tors. eta vs tors. theta energy: -77.920
Dist. restrs. and SS energy: 7.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -871.524916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.524916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.406815 (E_RNA)
where:
Base-Base interactions energy: -639.865
where: short stacking energy: -234.498
Base-Backbone interact. energy: 3.560
local terms energy: -246.102113
where:
bonds (distance) C4'-P energy: -42.957
bonds (distance) P-C4' energy: -54.819
flat angles C4'-P-C4' energy: -38.069
flat angles P-C4'-P energy: -41.046
tors. eta vs tors. theta energy: -69.212
Dist. restrs. and SS energy: 10.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -1318.293813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.293813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.778741 (E_RNA)
where:
Base-Base interactions energy: -928.247
where: short stacking energy: -380.547
Base-Backbone interact. energy: -1.219
local terms energy: -389.312763
where:
bonds (distance) C4'-P energy: -59.607
bonds (distance) P-C4' energy: -68.258
flat angles C4'-P-C4' energy: -77.566
flat angles P-C4'-P energy: -65.398
tors. eta vs tors. theta energy: -118.483
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: 2, replica: 7
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -1280.328631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.328631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.848286 (E_RNA)
where:
Base-Base interactions energy: -902.873
where: short stacking energy: -373.635
Base-Backbone interact. energy: -0.509
local terms energy: -377.466627
where:
bonds (distance) C4'-P energy: -65.222
bonds (distance) P-C4' energy: -69.750
flat angles C4'-P-C4' energy: -75.598
flat angles P-C4'-P energy: -55.963
tors. eta vs tors. theta energy: -110.933
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: 1
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -1254.637990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.637990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.468420 (E_RNA)
where:
Base-Base interactions energy: -885.378
where: short stacking energy: -359.035
Base-Backbone interact. energy: -0.431
local terms energy: -369.659820
where:
bonds (distance) C4'-P energy: -61.457
bonds (distance) P-C4' energy: -61.190
flat angles C4'-P-C4' energy: -83.931
flat angles P-C4'-P energy: -53.315
tors. eta vs tors. theta energy: -109.767
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: 4, replica: 5
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -1222.194036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.194036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.895299 (E_RNA)
where:
Base-Base interactions energy: -871.792
where: short stacking energy: -355.342
Base-Backbone interact. energy: -1.316
local terms energy: -349.787831
where:
bonds (distance) C4'-P energy: -59.177
bonds (distance) P-C4' energy: -60.141
flat angles C4'-P-C4' energy: -71.869
flat angles P-C4'-P energy: -57.613
tors. eta vs tors. theta energy: -100.988
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -1188.838677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.838677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.658376 (E_RNA)
where:
Base-Base interactions energy: -844.632
where: short stacking energy: -344.475
Base-Backbone interact. energy: -0.140
local terms energy: -345.886272
where:
bonds (distance) C4'-P energy: -68.034
bonds (distance) P-C4' energy: -57.718
flat angles C4'-P-C4' energy: -69.963
flat angles P-C4'-P energy: -43.931
tors. eta vs tors. theta energy: -106.240
Dist. restrs. and SS energy: 1.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -1163.275924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.275924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.306572 (E_RNA)
where:
Base-Base interactions energy: -831.998
where: short stacking energy: -336.899
Base-Backbone interact. energy: -0.672
local terms energy: -331.636895
where:
bonds (distance) C4'-P energy: -53.643
bonds (distance) P-C4' energy: -58.354
flat angles C4'-P-C4' energy: -54.913
flat angles P-C4'-P energy: -54.525
tors. eta vs tors. theta energy: -110.202
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: 7, replica: 3
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -1040.355598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.355598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.446448 (E_RNA)
where:
Base-Base interactions energy: -754.065
where: short stacking energy: -298.802
Base-Backbone interact. energy: -0.619
local terms energy: -288.762567
where:
bonds (distance) C4'-P energy: -49.984
bonds (distance) P-C4' energy: -58.285
flat angles C4'-P-C4' energy: -58.301
flat angles P-C4'-P energy: -42.849
tors. eta vs tors. theta energy: -79.343
Dist. restrs. and SS energy: 3.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -1020.906864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.906864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.411843 (E_RNA)
where:
Base-Base interactions energy: -742.621
where: short stacking energy: -289.894
Base-Backbone interact. energy: -0.108
local terms energy: -279.683602
where:
bonds (distance) C4'-P energy: -43.144
bonds (distance) P-C4' energy: -58.740
flat angles C4'-P-C4' energy: -55.831
flat angles P-C4'-P energy: -41.587
tors. eta vs tors. theta energy: -80.382
Dist. restrs. and SS energy: 1.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -978.034885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.034885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.825497 (E_RNA)
where:
Base-Base interactions energy: -703.773
where: short stacking energy: -275.250
Base-Backbone interact. energy: -0.521
local terms energy: -277.530815
where:
bonds (distance) C4'-P energy: -52.467
bonds (distance) P-C4' energy: -58.297
flat angles C4'-P-C4' energy: -63.799
flat angles P-C4'-P energy: -24.190
tors. eta vs tors. theta energy: -78.778
Dist. restrs. and SS energy: 3.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -939.571730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.571730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.020904 (E_RNA)
where:
Base-Base interactions energy: -690.362
where: short stacking energy: -267.341
Base-Backbone interact. energy: -0.512
local terms energy: -255.147004
where:
bonds (distance) C4'-P energy: -50.722
bonds (distance) P-C4' energy: -45.762
flat angles C4'-P-C4' energy: -58.454
flat angles P-C4'-P energy: -32.333
tors. eta vs tors. theta energy: -67.876
Dist. restrs. and SS energy: 6.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -1305.635249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.635249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.186552 (E_RNA)
where:
Base-Base interactions energy: -924.748
where: short stacking energy: -385.665
Base-Backbone interact. energy: 3.142
local terms energy: -384.581081
where:
bonds (distance) C4'-P energy: -67.669
bonds (distance) P-C4' energy: -66.374
flat angles C4'-P-C4' energy: -77.036
flat angles P-C4'-P energy: -60.220
tors. eta vs tors. theta energy: -113.283
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: 2, replica: 7
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -1269.501613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.501613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.858076 (E_RNA)
where:
Base-Base interactions energy: -902.163
where: short stacking energy: -381.805
Base-Backbone interact. energy: -0.269
local terms energy: -367.425719
where:
bonds (distance) C4'-P energy: -65.352
bonds (distance) P-C4' energy: -58.050
flat angles C4'-P-C4' energy: -73.543
flat angles P-C4'-P energy: -56.695
tors. eta vs tors. theta energy: -113.785
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: 1
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -1248.937619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.937619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.517352 (E_RNA)
where:
Base-Base interactions energy: -890.582
where: short stacking energy: -362.902
Base-Backbone interact. energy: -0.623
local terms energy: -358.311635
where:
bonds (distance) C4'-P energy: -62.941
bonds (distance) P-C4' energy: -63.730
flat angles C4'-P-C4' energy: -73.475
flat angles P-C4'-P energy: -47.697
tors. eta vs tors. theta energy: -110.469
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: 8
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -1194.950459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.950459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.517675 (E_RNA)
where:
Base-Base interactions energy: -853.592
where: short stacking energy: -350.765
Base-Backbone interact. energy: -0.959
local terms energy: -340.967216
where:
bonds (distance) C4'-P energy: -62.106
bonds (distance) P-C4' energy: -55.478
flat angles C4'-P-C4' energy: -65.223
flat angles P-C4'-P energy: -50.804
tors. eta vs tors. theta energy: -107.356
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: 5, replica: 5
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -1198.904765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.904765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.469207 (E_RNA)
where:
Base-Base interactions energy: -838.198
where: short stacking energy: -328.836
Base-Backbone interact. energy: -0.400
local terms energy: -360.871836
where:
bonds (distance) C4'-P energy: -64.509
bonds (distance) P-C4' energy: -59.684
flat angles C4'-P-C4' energy: -74.297
flat angles P-C4'-P energy: -51.585
tors. eta vs tors. theta energy: -110.797
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: 6, replica: 9
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -1153.660072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.660072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.269760 (E_RNA)
where:
Base-Base interactions energy: -823.946
where: short stacking energy: -322.428
Base-Backbone interact. energy: -1.099
local terms energy: -330.224241
where:
bonds (distance) C4'-P energy: -45.148
bonds (distance) P-C4' energy: -67.520
flat angles C4'-P-C4' energy: -70.897
flat angles P-C4'-P energy: -47.243
tors. eta vs tors. theta energy: -99.415
Dist. restrs. and SS energy: 1.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -1040.445334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.445334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.111559 (E_RNA)
where:
Base-Base interactions energy: -757.310
where: short stacking energy: -296.616
Base-Backbone interact. energy: 2.187
local terms energy: -286.987861
where:
bonds (distance) C4'-P energy: -56.245
bonds (distance) P-C4' energy: -69.178
flat angles C4'-P-C4' energy: -53.246
flat angles P-C4'-P energy: -36.532
tors. eta vs tors. theta energy: -71.787
Dist. restrs. and SS energy: 1.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -1033.923004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.923004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.496276 (E_RNA)
where:
Base-Base interactions energy: -742.325
where: short stacking energy: -284.334
Base-Backbone interact. energy: 0.616
local terms energy: -294.787919
where:
bonds (distance) C4'-P energy: -61.110
bonds (distance) P-C4' energy: -57.439
flat angles C4'-P-C4' energy: -61.729
flat angles P-C4'-P energy: -39.339
tors. eta vs tors. theta energy: -75.171
Dist. restrs. and SS energy: 2.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -947.398814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.398814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.173199 (E_RNA)
where:
Base-Base interactions energy: -661.294
where: short stacking energy: -258.746
Base-Backbone interact. energy: -1.572
local terms energy: -295.307896
where:
bonds (distance) C4'-P energy: -61.739
bonds (distance) P-C4' energy: -65.965
flat angles C4'-P-C4' energy: -55.105
flat angles P-C4'-P energy: -43.938
tors. eta vs tors. theta energy: -68.560
Dist. restrs. and SS energy: 10.774 (S_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: 259
Temperature: 1.350000
Total energy: -922.222845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.222845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.283883 (E_RNA)
where:
Base-Base interactions energy: -688.239
where: short stacking energy: -275.512
Base-Backbone interact. energy: 1.551
local terms energy: -247.595667
where:
bonds (distance) C4'-P energy: -52.330
bonds (distance) P-C4' energy: -31.651
flat angles C4'-P-C4' energy: -63.158
flat angles P-C4'-P energy: -37.043
tors. eta vs tors. theta energy: -63.413
Dist. restrs. and SS energy: 12.061 (S_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: 260
Temperature: 0.900000
Total energy: -1297.808328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.808328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.080877 (E_RNA)
where:
Base-Base interactions energy: -916.001
where: short stacking energy: -386.062
Base-Backbone interact. energy: 0.109
local terms energy: -382.188029
where:
bonds (distance) C4'-P energy: -59.926
bonds (distance) P-C4' energy: -63.550
flat angles C4'-P-C4' energy: -81.755
flat angles P-C4'-P energy: -63.139
tors. eta vs tors. theta energy: -113.817
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: 2, replica: 2
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -1289.779472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.779472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.705997 (E_RNA)
where:
Base-Base interactions energy: -914.720
where: short stacking energy: -371.692
Base-Backbone interact. energy: -0.374
local terms energy: -375.611077
where:
bonds (distance) C4'-P energy: -66.453
bonds (distance) P-C4' energy: -63.558
flat angles C4'-P-C4' energy: -80.068
flat angles P-C4'-P energy: -52.056
tors. eta vs tors. theta energy: -113.476
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: 3, replica: 1
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -1257.063646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.063646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.463026 (E_RNA)
where:
Base-Base interactions energy: -880.246
where: short stacking energy: -367.502
Base-Backbone interact. energy: 1.351
local terms energy: -378.567916
where:
bonds (distance) C4'-P energy: -55.377
bonds (distance) P-C4' energy: -75.871
flat angles C4'-P-C4' energy: -79.446
flat angles P-C4'-P energy: -51.546
tors. eta vs tors. theta energy: -116.328
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: 4, replica: 8
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -1201.660980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.660980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.829573 (E_RNA)
where:
Base-Base interactions energy: -841.979
where: short stacking energy: -353.194
Base-Backbone interact. energy: -0.743
local terms energy: -360.108130
where:
bonds (distance) C4'-P energy: -56.889
bonds (distance) P-C4' energy: -68.343
flat angles C4'-P-C4' energy: -73.434
flat angles P-C4'-P energy: -56.508
tors. eta vs tors. theta energy: -104.934
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: 5, replica: 5
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -1185.520493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.520493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.362981 (E_RNA)
where:
Base-Base interactions energy: -834.183
where: short stacking energy: -338.826
Base-Backbone interact. energy: -0.336
local terms energy: -351.843530
where:
bonds (distance) C4'-P energy: -61.266
bonds (distance) P-C4' energy: -65.055
flat angles C4'-P-C4' energy: -76.072
flat angles P-C4'-P energy: -53.978
tors. eta vs tors. theta energy: -95.473
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: 9
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -1170.725822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.725822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.411201 (E_RNA)
where:
Base-Base interactions energy: -831.468
where: short stacking energy: -329.816
Base-Backbone interact. energy: -1.647
local terms energy: -338.295516
where:
bonds (distance) C4'-P energy: -51.285
bonds (distance) P-C4' energy: -59.759
flat angles C4'-P-C4' energy: -72.038
flat angles P-C4'-P energy: -55.144
tors. eta vs tors. theta energy: -100.069
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -1066.775387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.775387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.340017 (E_RNA)
where:
Base-Base interactions energy: -767.150
where: short stacking energy: -308.452
Base-Backbone interact. energy: 0.168
local terms energy: -302.357586
where:
bonds (distance) C4'-P energy: -48.040
bonds (distance) P-C4' energy: -61.564
flat angles C4'-P-C4' energy: -67.385
flat angles P-C4'-P energy: -33.112
tors. eta vs tors. theta energy: -92.257
Dist. restrs. and SS energy: 2.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -1006.437851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.437851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.325347 (E_RNA)
where:
Base-Base interactions energy: -726.067
where: short stacking energy: -268.632
Base-Backbone interact. energy: -0.768
local terms energy: -283.490683
where:
bonds (distance) C4'-P energy: -45.777
bonds (distance) P-C4' energy: -62.706
flat angles C4'-P-C4' energy: -60.907
flat angles P-C4'-P energy: -44.624
tors. eta vs tors. theta energy: -69.477
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: 9, replica: 6
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -934.036634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.036634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.409086 (E_RNA)
where:
Base-Base interactions energy: -674.198
where: short stacking energy: -263.868
Base-Backbone interact. energy: -1.094
local terms energy: -263.116935
where:
bonds (distance) C4'-P energy: -48.912
bonds (distance) P-C4' energy: -52.298
flat angles C4'-P-C4' energy: -62.920
flat angles P-C4'-P energy: -32.464
tors. eta vs tors. theta energy: -66.523
Dist. restrs. and SS energy: 4.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -909.430092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.430092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.478563 (E_RNA)
where:
Base-Base interactions energy: -667.369
where: short stacking energy: -266.287
Base-Backbone interact. energy: 8.415
local terms energy: -258.523731
where:
bonds (distance) C4'-P energy: -51.552
bonds (distance) P-C4' energy: -42.563
flat angles C4'-P-C4' energy: -51.134
flat angles P-C4'-P energy: -37.121
tors. eta vs tors. theta energy: -76.153
Dist. restrs. and SS energy: 8.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -1300.106761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.106761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.535196 (E_RNA)
where:
Base-Base interactions energy: -906.907
where: short stacking energy: -380.222
Base-Backbone interact. energy: -0.754
local terms energy: -392.874406
where:
bonds (distance) C4'-P energy: -61.684
bonds (distance) P-C4' energy: -75.249
flat angles C4'-P-C4' energy: -80.281
flat angles P-C4'-P energy: -58.229
tors. eta vs tors. theta energy: -117.432
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: 2, replica: 2
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -1266.989278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.989278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.158246 (E_RNA)
where:
Base-Base interactions energy: -895.538
where: short stacking energy: -359.568
Base-Backbone interact. energy: -0.699
local terms energy: -371.920951
where:
bonds (distance) C4'-P energy: -71.815
bonds (distance) P-C4' energy: -53.687
flat angles C4'-P-C4' energy: -74.327
flat angles P-C4'-P energy: -59.653
tors. eta vs tors. theta energy: -112.439
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: 3, replica: 1
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -1253.619229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.619229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.617809 (E_RNA)
where:
Base-Base interactions energy: -887.790
where: short stacking energy: -354.504
Base-Backbone interact. energy: 0.940
local terms energy: -367.767120
where:
bonds (distance) C4'-P energy: -57.279
bonds (distance) P-C4' energy: -63.439
flat angles C4'-P-C4' energy: -73.291
flat angles P-C4'-P energy: -59.782
tors. eta vs tors. theta energy: -113.977
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: 4, replica: 8
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -1233.064667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.064667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.263447 (E_RNA)
where:
Base-Base interactions energy: -876.378
where: short stacking energy: -375.266
Base-Backbone interact. energy: 0.281
local terms energy: -358.166249
where:
bonds (distance) C4'-P energy: -57.910
bonds (distance) P-C4' energy: -57.493
flat angles C4'-P-C4' energy: -83.254
flat angles P-C4'-P energy: -48.608
tors. eta vs tors. theta energy: -110.902
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -1229.578044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.578044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.573579 (E_RNA)
where:
Base-Base interactions energy: -865.687
where: short stacking energy: -343.167
Base-Backbone interact. energy: -1.109
local terms energy: -363.777866
where:
bonds (distance) C4'-P energy: -64.083
bonds (distance) P-C4' energy: -61.575
flat angles C4'-P-C4' energy: -77.859
flat angles P-C4'-P energy: -54.572
tors. eta vs tors. theta energy: -105.689
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: 6, replica: 9
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -1170.147075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.147075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.341584 (E_RNA)
where:
Base-Base interactions energy: -836.949
where: short stacking energy: -335.854
Base-Backbone interact. energy: -0.894
local terms energy: -333.498226
where:
bonds (distance) C4'-P energy: -66.470
bonds (distance) P-C4' energy: -53.097
flat angles C4'-P-C4' energy: -67.849
flat angles P-C4'-P energy: -41.041
tors. eta vs tors. theta energy: -105.041
Dist. restrs. and SS energy: 1.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -1078.477340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.477340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.504184 (E_RNA)
where:
Base-Base interactions energy: -773.725
where: short stacking energy: -310.572
Base-Backbone interact. energy: 0.089
local terms energy: -305.867479
where:
bonds (distance) C4'-P energy: -49.005
bonds (distance) P-C4' energy: -61.318
flat angles C4'-P-C4' energy: -74.646
flat angles P-C4'-P energy: -30.875
tors. eta vs tors. theta energy: -90.024
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: 261
Temperature: 1.250000
Total energy: -1027.241231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.241231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.531548 (E_RNA)
where:
Base-Base interactions energy: -753.336
where: short stacking energy: -293.851
Base-Backbone interact. energy: 1.478
local terms energy: -282.673230
where:
bonds (distance) C4'-P energy: -45.435
bonds (distance) P-C4' energy: -49.904
flat angles C4'-P-C4' energy: -70.661
flat angles P-C4'-P energy: -34.821
tors. eta vs tors. theta energy: -81.852
Dist. restrs. and SS energy: 7.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -955.882409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.882409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.257957 (E_RNA)
where:
Base-Base interactions energy: -686.354
where: short stacking energy: -261.135
Base-Backbone interact. energy: 5.912
local terms energy: -284.816540
where:
bonds (distance) C4'-P energy: -60.959
bonds (distance) P-C4' energy: -59.638
flat angles C4'-P-C4' energy: -49.446
flat angles P-C4'-P energy: -45.002
tors. eta vs tors. theta energy: -69.771
Dist. restrs. and SS energy: 9.376 (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: 261
Temperature: 1.350000
Total energy: -947.667699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.667699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.363568 (E_RNA)
where:
Base-Base interactions energy: -672.429
where: short stacking energy: -255.906
Base-Backbone interact. energy: 1.428
local terms energy: -284.363390
where:
bonds (distance) C4'-P energy: -50.623
bonds (distance) P-C4' energy: -55.437
flat angles C4'-P-C4' energy: -62.983
flat angles P-C4'-P energy: -36.916
tors. eta vs tors. theta energy: -78.404
Dist. restrs. and SS energy: 7.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -1304.830138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.830138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.433000 (E_RNA)
where:
Base-Base interactions energy: -913.642
where: short stacking energy: -384.417
Base-Backbone interact. energy: -0.258
local terms energy: -391.532746
where:
bonds (distance) C4'-P energy: -68.063
bonds (distance) P-C4' energy: -68.639
flat angles C4'-P-C4' energy: -83.224
flat angles P-C4'-P energy: -55.394
tors. eta vs tors. theta energy: -116.212
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: 2, replica: 2
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -1294.024483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.024483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.239188 (E_RNA)
where:
Base-Base interactions energy: -906.576
where: short stacking energy: -376.096
Base-Backbone interact. energy: -0.069
local terms energy: -387.593412
where:
bonds (distance) C4'-P energy: -69.228
bonds (distance) P-C4' energy: -63.980
flat angles C4'-P-C4' energy: -79.074
flat angles P-C4'-P energy: -60.189
tors. eta vs tors. theta energy: -115.122
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: 3, replica: 1
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -1259.999946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.999946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.074010 (E_RNA)
where:
Base-Base interactions energy: -878.951
where: short stacking energy: -368.332
Base-Backbone interact. energy: 0.018
local terms energy: -382.141005
where:
bonds (distance) C4'-P energy: -65.790
bonds (distance) P-C4' energy: -75.590
flat angles C4'-P-C4' energy: -81.348
flat angles P-C4'-P energy: -56.561
tors. eta vs tors. theta energy: -102.852
Dist. restrs. and SS energy: 1.074 (S_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: -1203.432042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.432042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.225365 (E_RNA)
where:
Base-Base interactions energy: -855.155
where: short stacking energy: -332.864
Base-Backbone interact. energy: -2.105
local terms energy: -346.965655
where:
bonds (distance) C4'-P energy: -49.322
bonds (distance) P-C4' energy: -70.741
flat angles C4'-P-C4' energy: -70.091
flat angles P-C4'-P energy: -52.795
tors. eta vs tors. theta energy: -104.016
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: 5, replica: 5
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -1231.927532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.927532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.782449 (E_RNA)
where:
Base-Base interactions energy: -881.275
where: short stacking energy: -359.351
Base-Backbone interact. energy: -0.821
local terms energy: -350.686133
where:
bonds (distance) C4'-P energy: -47.590
bonds (distance) P-C4' energy: -65.675
flat angles C4'-P-C4' energy: -76.310
flat angles P-C4'-P energy: -47.477
tors. eta vs tors. theta energy: -113.634
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: 9
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -1165.349477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.349477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.221548 (E_RNA)
where:
Base-Base interactions energy: -845.245
where: short stacking energy: -349.246
Base-Backbone interact. energy: 3.089
local terms energy: -326.065524
where:
bonds (distance) C4'-P energy: -54.064
bonds (distance) P-C4' energy: -53.982
flat angles C4'-P-C4' energy: -73.860
flat angles P-C4'-P energy: -37.409
tors. eta vs tors. theta energy: -106.750
Dist. restrs. and SS energy: 2.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -1117.379420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.379420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.835667 (E_RNA)
where:
Base-Base interactions energy: -793.514
where: short stacking energy: -324.579
Base-Backbone interact. energy: -1.389
local terms energy: -323.932267
where:
bonds (distance) C4'-P energy: -63.032
bonds (distance) P-C4' energy: -53.508
flat angles C4'-P-C4' energy: -65.643
flat angles P-C4'-P energy: -43.852
tors. eta vs tors. theta energy: -97.896
Dist. restrs. and SS energy: 1.456 (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: 3
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -975.074117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.074117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.895360 (E_RNA)
where:
Base-Base interactions energy: -674.815
where: short stacking energy: -263.652
Base-Backbone interact. energy: -0.753
local terms energy: -307.327324
where:
bonds (distance) C4'-P energy: -54.191
bonds (distance) P-C4' energy: -69.529
flat angles C4'-P-C4' energy: -61.768
flat angles P-C4'-P energy: -45.449
tors. eta vs tors. theta energy: -76.391
Dist. restrs. and SS energy: 7.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -949.470422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.470422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.052560 (E_RNA)
where:
Base-Base interactions energy: -673.262
where: short stacking energy: -264.744
Base-Backbone interact. energy: -3.606
local terms energy: -284.184707
where:
bonds (distance) C4'-P energy: -63.468
bonds (distance) P-C4' energy: -55.148
flat angles C4'-P-C4' energy: -60.028
flat angles P-C4'-P energy: -40.174
tors. eta vs tors. theta energy: -65.367
Dist. restrs. and SS energy: 11.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -941.779792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.779792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.426025 (E_RNA)
where:
Base-Base interactions energy: -680.106
where: short stacking energy: -258.586
Base-Backbone interact. energy: -0.901
local terms energy: -266.418921
where:
bonds (distance) C4'-P energy: -30.975
bonds (distance) P-C4' energy: -61.892
flat angles C4'-P-C4' energy: -60.498
flat angles P-C4'-P energy: -45.375
tors. eta vs tors. theta energy: -67.678
Dist. restrs. and SS energy: 5.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -1301.402325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.402325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.617993 (E_RNA)
where:
Base-Base interactions energy: -920.142
where: short stacking energy: -385.151
Base-Backbone interact. energy: 0.811
local terms energy: -383.747227
where:
bonds (distance) C4'-P energy: -71.710
bonds (distance) P-C4' energy: -57.496
flat angles C4'-P-C4' energy: -77.046
flat angles P-C4'-P energy: -61.839
tors. eta vs tors. theta energy: -115.656
Dist. restrs. and SS energy: 1.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -1292.569572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.569572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.211137 (E_RNA)
where:
Base-Base interactions energy: -915.092
where: short stacking energy: -367.264
Base-Backbone interact. energy: 0.738
local terms energy: -378.858050
where:
bonds (distance) C4'-P energy: -71.208
bonds (distance) P-C4' energy: -66.216
flat angles C4'-P-C4' energy: -78.272
flat angles P-C4'-P energy: -52.796
tors. eta vs tors. theta energy: -110.366
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: 3, replica: 1
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -1270.637399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.637399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.603289 (E_RNA)
where:
Base-Base interactions energy: -902.704
where: short stacking energy: -390.290
Base-Backbone interact. energy: 0.110
local terms energy: -369.009317
where:
bonds (distance) C4'-P energy: -56.199
bonds (distance) P-C4' energy: -56.003
flat angles C4'-P-C4' energy: -78.996
flat angles P-C4'-P energy: -60.840
tors. eta vs tors. theta energy: -116.972
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: 4, replica: 5
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -1236.607553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.607553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.964468 (E_RNA)
where:
Base-Base interactions energy: -882.714
where: short stacking energy: -361.743
Base-Backbone interact. energy: -1.249
local terms energy: -354.001490
where:
bonds (distance) C4'-P energy: -47.235
bonds (distance) P-C4' energy: -75.412
flat angles C4'-P-C4' energy: -69.267
flat angles P-C4'-P energy: -56.071
tors. eta vs tors. theta energy: -106.016
Dist. restrs. and SS energy: 1.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -1170.046587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.046587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.734220 (E_RNA)
where:
Base-Base interactions energy: -838.851
where: short stacking energy: -341.013
Base-Backbone interact. energy: -0.426
local terms energy: -331.457326
where:
bonds (distance) C4'-P energy: -55.440
bonds (distance) P-C4' energy: -55.199
flat angles C4'-P-C4' energy: -65.776
flat angles P-C4'-P energy: -51.124
tors. eta vs tors. theta energy: -103.919
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -1186.857183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.857183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.258992 (E_RNA)
where:
Base-Base interactions energy: -834.494
where: short stacking energy: -312.268
Base-Backbone interact. energy: -2.881
local terms energy: -350.884108
where:
bonds (distance) C4'-P energy: -57.789
bonds (distance) P-C4' energy: -66.413
flat angles C4'-P-C4' energy: -75.483
flat angles P-C4'-P energy: -46.394
tors. eta vs tors. theta energy: -104.805
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: 4
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -1090.597772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.597772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.434069 (E_RNA)
where:
Base-Base interactions energy: -785.061
where: short stacking energy: -300.392
Base-Backbone interact. energy: -0.340
local terms energy: -306.032926
where:
bonds (distance) C4'-P energy: -56.778
bonds (distance) P-C4' energy: -48.336
flat angles C4'-P-C4' energy: -71.363
flat angles P-C4'-P energy: -44.159
tors. eta vs tors. theta energy: -85.397
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: 8, replica: 3
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -1020.210348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.210348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.550527 (E_RNA)
where:
Base-Base interactions energy: -725.581
where: short stacking energy: -293.310
Base-Backbone interact. energy: -1.991
local terms energy: -296.978793
where:
bonds (distance) C4'-P energy: -47.111
bonds (distance) P-C4' energy: -45.781
flat angles C4'-P-C4' energy: -66.451
flat angles P-C4'-P energy: -50.117
tors. eta vs tors. theta energy: -87.519
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: 10
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -960.343032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.343032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.230048 (E_RNA)
where:
Base-Base interactions energy: -708.883
where: short stacking energy: -278.737
Base-Backbone interact. energy: -1.056
local terms energy: -258.291764
where:
bonds (distance) C4'-P energy: -29.304
bonds (distance) P-C4' energy: -58.235
flat angles C4'-P-C4' energy: -68.370
flat angles P-C4'-P energy: -36.164
tors. eta vs tors. theta energy: -66.218
Dist. restrs. and SS energy: 7.887 (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: 6
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -889.693138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.693138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.874239 (E_RNA)
where:
Base-Base interactions energy: -634.918
where: short stacking energy: -243.837
Base-Backbone interact. energy: 1.654
local terms energy: -269.609478
where:
bonds (distance) C4'-P energy: -41.550
bonds (distance) P-C4' energy: -58.560
flat angles C4'-P-C4' energy: -64.146
flat angles P-C4'-P energy: -39.569
tors. eta vs tors. theta energy: -65.784
Dist. restrs. and SS energy: 13.181 (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: 7
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -1306.757796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.757796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.719694 (E_RNA)
where:
Base-Base interactions energy: -937.902
where: short stacking energy: -388.442
Base-Backbone interact. energy: -0.402
local terms energy: -369.415976
where:
bonds (distance) C4'-P energy: -65.366
bonds (distance) P-C4' energy: -53.607
flat angles C4'-P-C4' energy: -75.042
flat angles P-C4'-P energy: -58.653
tors. eta vs tors. theta energy: -116.748
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: 2, replica: 2
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -1286.758148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.758148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.267206 (E_RNA)
where:
Base-Base interactions energy: -916.243
where: short stacking energy: -378.819
Base-Backbone interact. energy: 2.015
local terms energy: -373.038939
where:
bonds (distance) C4'-P energy: -61.828
bonds (distance) P-C4' energy: -64.879
flat angles C4'-P-C4' energy: -82.054
flat angles P-C4'-P energy: -46.751
tors. eta vs tors. theta energy: -117.527
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: 3, replica: 1
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -1263.013664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.013664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.349569 (E_RNA)
where:
Base-Base interactions energy: -885.769
where: short stacking energy: -370.463
Base-Backbone interact. energy: -0.262
local terms energy: -377.318850
where:
bonds (distance) C4'-P energy: -70.372
bonds (distance) P-C4' energy: -71.215
flat angles C4'-P-C4' energy: -74.598
flat angles P-C4'-P energy: -47.163
tors. eta vs tors. theta energy: -113.972
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: 5
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -1232.395434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.395434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.177553 (E_RNA)
where:
Base-Base interactions energy: -874.990
where: short stacking energy: -355.743
Base-Backbone interact. energy: -0.528
local terms energy: -358.658789
where:
bonds (distance) C4'-P energy: -49.601
bonds (distance) P-C4' energy: -62.230
flat angles C4'-P-C4' energy: -75.583
flat angles P-C4'-P energy: -56.366
tors. eta vs tors. theta energy: -114.879
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: 5, replica: 9
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -1206.761679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.761679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.452186 (E_RNA)
where:
Base-Base interactions energy: -843.451
where: short stacking energy: -338.907
Base-Backbone interact. energy: -0.667
local terms energy: -363.334894
where:
bonds (distance) C4'-P energy: -59.236
bonds (distance) P-C4' energy: -72.577
flat angles C4'-P-C4' energy: -78.611
flat angles P-C4'-P energy: -52.133
tors. eta vs tors. theta energy: -100.778
Dist. restrs. and SS energy: 0.691 (S_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: 264
Temperature: 1.150000
Total energy: -1150.825806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.825806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.990069 (E_RNA)
where:
Base-Base interactions energy: -846.658
where: short stacking energy: -338.447
Base-Backbone interact. energy: 0.641
local terms energy: -305.973233
where:
bonds (distance) C4'-P energy: -47.321
bonds (distance) P-C4' energy: -62.303
flat angles C4'-P-C4' energy: -61.777
flat angles P-C4'-P energy: -40.819
tors. eta vs tors. theta energy: -93.754
Dist. restrs. and SS energy: 1.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -1070.027033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.027033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.705006 (E_RNA)
where:
Base-Base interactions energy: -768.239
where: short stacking energy: -296.839
Base-Backbone interact. energy: 2.390
local terms energy: -306.855678
where:
bonds (distance) C4'-P energy: -50.567
bonds (distance) P-C4' energy: -52.158
flat angles C4'-P-C4' energy: -67.590
flat angles P-C4'-P energy: -45.289
tors. eta vs tors. theta energy: -91.251
Dist. restrs. and SS energy: 2.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -996.106328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.106328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.271361 (E_RNA)
where:
Base-Base interactions energy: -734.228
where: short stacking energy: -293.778
Base-Backbone interact. energy: 0.795
local terms energy: -265.838509
where:
bonds (distance) C4'-P energy: -50.605
bonds (distance) P-C4' energy: -38.101
flat angles C4'-P-C4' energy: -58.849
flat angles P-C4'-P energy: -44.174
tors. eta vs tors. theta energy: -74.109
Dist. restrs. and SS energy: 3.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -953.747633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.747633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.250792 (E_RNA)
where:
Base-Base interactions energy: -665.780
where: short stacking energy: -254.495
Base-Backbone interact. energy: -1.825
local terms energy: -289.645846
where:
bonds (distance) C4'-P energy: -49.551
bonds (distance) P-C4' energy: -63.600
flat angles C4'-P-C4' energy: -57.692
flat angles P-C4'-P energy: -42.242
tors. eta vs tors. theta energy: -76.562
Dist. restrs. and SS energy: 3.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -853.352206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.352206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.757562 (E_RNA)
where:
Base-Base interactions energy: -592.278
where: short stacking energy: -217.248
Base-Backbone interact. energy: -0.622
local terms energy: -267.858498
where:
bonds (distance) C4'-P energy: -58.535
bonds (distance) P-C4' energy: -56.364
flat angles C4'-P-C4' energy: -52.837
flat angles P-C4'-P energy: -43.822
tors. eta vs tors. theta energy: -56.301
Dist. restrs. and SS energy: 7.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -1317.841257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.841257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.641473 (E_RNA)
where:
Base-Base interactions energy: -926.894
where: short stacking energy: -382.223
Base-Backbone interact. energy: 0.002
local terms energy: -391.749425
where:
bonds (distance) C4'-P energy: -62.103
bonds (distance) P-C4' energy: -72.787
flat angles C4'-P-C4' energy: -75.044
flat angles P-C4'-P energy: -62.318
tors. eta vs tors. theta energy: -119.497
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: 2, replica: 2
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -1294.223213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.223213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.099440 (E_RNA)
where:
Base-Base interactions energy: -907.361
where: short stacking energy: -375.650
Base-Backbone interact. energy: 0.963
local terms energy: -388.701195
where:
bonds (distance) C4'-P energy: -69.406
bonds (distance) P-C4' energy: -69.357
flat angles C4'-P-C4' energy: -79.252
flat angles P-C4'-P energy: -54.803
tors. eta vs tors. theta energy: -115.883
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: 3, replica: 1
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -1251.288711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.288711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.613204 (E_RNA)
where:
Base-Base interactions energy: -907.505
where: short stacking energy: -373.119
Base-Backbone interact. energy: 2.234
local terms energy: -348.342608
where:
bonds (distance) C4'-P energy: -66.004
bonds (distance) P-C4' energy: -56.214
flat angles C4'-P-C4' energy: -67.566
flat angles P-C4'-P energy: -44.664
tors. eta vs tors. theta energy: -113.895
Dist. restrs. and SS energy: 2.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -1200.896454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.896454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.994993 (E_RNA)
where:
Base-Base interactions energy: -853.491
where: short stacking energy: -368.418
Base-Backbone interact. energy: -0.644
local terms energy: -347.859740
where:
bonds (distance) C4'-P energy: -58.208
bonds (distance) P-C4' energy: -60.527
flat angles C4'-P-C4' energy: -67.541
flat angles P-C4'-P energy: -52.241
tors. eta vs tors. theta energy: -109.342
Dist. restrs. and SS energy: 1.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -1205.278564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.278564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.032817 (E_RNA)
where:
Base-Base interactions energy: -858.781
where: short stacking energy: -347.314
Base-Backbone interact. energy: -1.079
local terms energy: -346.172348
where:
bonds (distance) C4'-P energy: -64.392
bonds (distance) P-C4' energy: -52.819
flat angles C4'-P-C4' energy: -67.985
flat angles P-C4'-P energy: -48.705
tors. eta vs tors. theta energy: -112.270
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: 8
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -1138.025829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.025829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.820467 (E_RNA)
where:
Base-Base interactions energy: -821.193
where: short stacking energy: -333.836
Base-Backbone interact. energy: -0.284
local terms energy: -317.342885
where:
bonds (distance) C4'-P energy: -63.370
bonds (distance) P-C4' energy: -50.257
flat angles C4'-P-C4' energy: -63.666
flat angles P-C4'-P energy: -43.515
tors. eta vs tors. theta energy: -96.534
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: 7, replica: 4
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -1087.676920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.676920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.747915 (E_RNA)
where:
Base-Base interactions energy: -775.892
where: short stacking energy: -313.008
Base-Backbone interact. energy: 2.189
local terms energy: -315.599265
where:
bonds (distance) C4'-P energy: -51.402
bonds (distance) P-C4' energy: -57.368
flat angles C4'-P-C4' energy: -63.725
flat angles P-C4'-P energy: -52.256
tors. eta vs tors. theta energy: -90.847
Dist. restrs. and SS energy: 1.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -985.789201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.789201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.084421 (E_RNA)
where:
Base-Base interactions energy: -711.229
where: short stacking energy: -278.819
Base-Backbone interact. energy: 1.471
local terms energy: -284.326136
where:
bonds (distance) C4'-P energy: -56.308
bonds (distance) P-C4' energy: -58.395
flat angles C4'-P-C4' energy: -63.709
flat angles P-C4'-P energy: -26.290
tors. eta vs tors. theta energy: -79.625
Dist. restrs. and SS energy: 8.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -1000.930084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.930084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.828483 (E_RNA)
where:
Base-Base interactions energy: -708.477
where: short stacking energy: -271.973
Base-Backbone interact. energy: -1.095
local terms energy: -293.256455
where:
bonds (distance) C4'-P energy: -56.416
bonds (distance) P-C4' energy: -52.435
flat angles C4'-P-C4' energy: -68.123
flat angles P-C4'-P energy: -46.453
tors. eta vs tors. theta energy: -69.830
Dist. restrs. and SS energy: 1.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -915.593336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.593336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.792686 (E_RNA)
where:
Base-Base interactions energy: -661.099
where: short stacking energy: -249.550
Base-Backbone interact. energy: 0.509
local terms energy: -267.203182
where:
bonds (distance) C4'-P energy: -46.092
bonds (distance) P-C4' energy: -67.491
flat angles C4'-P-C4' energy: -52.194
flat angles P-C4'-P energy: -31.080
tors. eta vs tors. theta energy: -70.345
Dist. restrs. and SS energy: 12.199 (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: 2
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -1319.705358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.705358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.365801 (E_RNA)
where:
Base-Base interactions energy: -931.663
where: short stacking energy: -382.498
Base-Backbone interact. energy: -0.967
local terms energy: -387.735846
where:
bonds (distance) C4'-P energy: -67.151
bonds (distance) P-C4' energy: -62.889
flat angles C4'-P-C4' energy: -78.288
flat angles P-C4'-P energy: -57.084
tors. eta vs tors. theta energy: -122.325
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: 2, replica: 7
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -1284.191624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.191624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.015616 (E_RNA)
where:
Base-Base interactions energy: -896.264
where: short stacking energy: -375.854
Base-Backbone interact. energy: -1.338
local terms energy: -387.414055
where:
bonds (distance) C4'-P energy: -69.919
bonds (distance) P-C4' energy: -70.817
flat angles C4'-P-C4' energy: -78.195
flat angles P-C4'-P energy: -48.921
tors. eta vs tors. theta energy: -119.562
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -1244.424512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.424512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.829203 (E_RNA)
where:
Base-Base interactions energy: -887.079
where: short stacking energy: -371.299
Base-Backbone interact. energy: -0.460
local terms energy: -358.290474
where:
bonds (distance) C4'-P energy: -65.045
bonds (distance) P-C4' energy: -63.478
flat angles C4'-P-C4' energy: -72.538
flat angles P-C4'-P energy: -44.995
tors. eta vs tors. theta energy: -112.235
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: 4, replica: 1
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -1229.972110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.972110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.080810 (E_RNA)
where:
Base-Base interactions energy: -879.361
where: short stacking energy: -359.564
Base-Backbone interact. energy: -0.635
local terms energy: -353.084527
where:
bonds (distance) C4'-P energy: -56.320
bonds (distance) P-C4' energy: -58.283
flat angles C4'-P-C4' energy: -74.620
flat angles P-C4'-P energy: -48.991
tors. eta vs tors. theta energy: -114.871
Dist. restrs. and SS energy: 3.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -1197.815905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.815905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.397633 (E_RNA)
where:
Base-Base interactions energy: -832.142
where: short stacking energy: -334.767
Base-Backbone interact. energy: -0.641
local terms energy: -367.614682
where:
bonds (distance) C4'-P energy: -55.227
bonds (distance) P-C4' energy: -69.913
flat angles C4'-P-C4' energy: -80.646
flat angles P-C4'-P energy: -60.817
tors. eta vs tors. theta energy: -101.012
Dist. restrs. and SS energy: 2.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -1188.227779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.227779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.435367 (E_RNA)
where:
Base-Base interactions energy: -851.693
where: short stacking energy: -330.670
Base-Backbone interact. energy: 0.217
local terms energy: -337.959807
where:
bonds (distance) C4'-P energy: -57.764
bonds (distance) P-C4' energy: -64.525
flat angles C4'-P-C4' energy: -66.270
flat angles P-C4'-P energy: -46.439
tors. eta vs tors. theta energy: -102.962
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -1095.687130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.687130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.711137 (E_RNA)
where:
Base-Base interactions energy: -780.998
where: short stacking energy: -311.672
Base-Backbone interact. energy: -1.183
local terms energy: -314.530125
where:
bonds (distance) C4'-P energy: -43.911
bonds (distance) P-C4' energy: -52.029
flat angles C4'-P-C4' energy: -75.285
flat angles P-C4'-P energy: -46.455
tors. eta vs tors. theta energy: -96.850
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -975.007527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.007527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.299361 (E_RNA)
where:
Base-Base interactions energy: -681.144
where: short stacking energy: -271.982
Base-Backbone interact. energy: 0.277
local terms energy: -300.432599
where:
bonds (distance) C4'-P energy: -64.845
bonds (distance) P-C4' energy: -64.997
flat angles C4'-P-C4' energy: -62.246
flat angles P-C4'-P energy: -31.904
tors. eta vs tors. theta energy: -76.440
Dist. restrs. and SS energy: 6.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -998.710256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.710256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.210206 (E_RNA)
where:
Base-Base interactions energy: -716.933
where: short stacking energy: -281.009
Base-Backbone interact. energy: 2.464
local terms energy: -290.741305
where:
bonds (distance) C4'-P energy: -48.978
bonds (distance) P-C4' energy: -53.171
flat angles C4'-P-C4' energy: -71.330
flat angles P-C4'-P energy: -43.075
tors. eta vs tors. theta energy: -74.187
Dist. restrs. and SS energy: 6.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -876.806426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.806426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.777964 (E_RNA)
where:
Base-Base interactions energy: -641.803
where: short stacking energy: -264.296
Base-Backbone interact. energy: -1.345
local terms energy: -249.965786
where:
bonds (distance) C4'-P energy: -52.922
bonds (distance) P-C4' energy: -55.627
flat angles C4'-P-C4' energy: -49.831
flat angles P-C4'-P energy: -25.026
tors. eta vs tors. theta energy: -66.560
Dist. restrs. and SS energy: 15.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -1305.561725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.561725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.882506 (E_RNA)
where:
Base-Base interactions energy: -921.090
where: short stacking energy: -385.444
Base-Backbone interact. energy: -0.370
local terms energy: -385.422454
where:
bonds (distance) C4'-P energy: -68.010
bonds (distance) P-C4' energy: -59.821
flat angles C4'-P-C4' energy: -79.340
flat angles P-C4'-P energy: -61.782
tors. eta vs tors. theta energy: -116.470
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: 2, replica: 7
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -1279.361210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.361210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.859727 (E_RNA)
where:
Base-Base interactions energy: -901.864
where: short stacking energy: -369.730
Base-Backbone interact. energy: -1.378
local terms energy: -376.617120
where:
bonds (distance) C4'-P energy: -63.218
bonds (distance) P-C4' energy: -70.514
flat angles C4'-P-C4' energy: -79.321
flat angles P-C4'-P energy: -48.268
tors. eta vs tors. theta energy: -115.296
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: 3, replica: 5
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -1227.596028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.596028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.320857 (E_RNA)
where:
Base-Base interactions energy: -869.795
where: short stacking energy: -360.434
Base-Backbone interact. energy: -0.767
local terms energy: -357.758493
where:
bonds (distance) C4'-P energy: -57.648
bonds (distance) P-C4' energy: -59.251
flat angles C4'-P-C4' energy: -79.372
flat angles P-C4'-P energy: -50.436
tors. eta vs tors. theta energy: -111.052
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: 4, replica: 8
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -1216.376528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.376528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.875110 (E_RNA)
where:
Base-Base interactions energy: -850.450
where: short stacking energy: -350.988
Base-Backbone interact. energy: -1.352
local terms energy: -365.512435
where:
bonds (distance) C4'-P energy: -66.835
bonds (distance) P-C4' energy: -65.301
flat angles C4'-P-C4' energy: -75.661
flat angles P-C4'-P energy: -52.843
tors. eta vs tors. theta energy: -104.872
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -1190.837104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.837104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.693455 (E_RNA)
where:
Base-Base interactions energy: -842.060
where: short stacking energy: -342.020
Base-Backbone interact. energy: 1.034
local terms energy: -350.667381
where:
bonds (distance) C4'-P energy: -60.869
bonds (distance) P-C4' energy: -58.740
flat angles C4'-P-C4' energy: -77.924
flat angles P-C4'-P energy: -48.108
tors. eta vs tors. theta energy: -105.026
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -1164.654290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.654290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.580457 (E_RNA)
where:
Base-Base interactions energy: -826.894
where: short stacking energy: -335.061
Base-Backbone interact. energy: 0.470
local terms energy: -339.156767
where:
bonds (distance) C4'-P energy: -61.905
bonds (distance) P-C4' energy: -63.645
flat angles C4'-P-C4' energy: -66.706
flat angles P-C4'-P energy: -47.728
tors. eta vs tors. theta energy: -99.172
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: 7, replica: 4
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -1128.679114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.679114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.088316 (E_RNA)
where:
Base-Base interactions energy: -799.046
where: short stacking energy: -312.967
Base-Backbone interact. energy: -0.579
local terms energy: -330.599847
where:
bonds (distance) C4'-P energy: -55.697
bonds (distance) P-C4' energy: -63.994
flat angles C4'-P-C4' energy: -64.941
flat angles P-C4'-P energy: -54.317
tors. eta vs tors. theta energy: -91.652
Dist. restrs. and SS energy: 1.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -963.674405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.674405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.982022 (E_RNA)
where:
Base-Base interactions energy: -694.551
where: short stacking energy: -255.549
Base-Backbone interact. energy: -1.102
local terms energy: -274.328132
where:
bonds (distance) C4'-P energy: -48.996
bonds (distance) P-C4' energy: -65.995
flat angles C4'-P-C4' energy: -57.550
flat angles P-C4'-P energy: -36.019
tors. eta vs tors. theta energy: -65.769
Dist. restrs. and SS energy: 6.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -1001.918854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.918854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.490255 (E_RNA)
where:
Base-Base interactions energy: -699.054
where: short stacking energy: -277.008
Base-Backbone interact. energy: -0.572
local terms energy: -304.864282
where:
bonds (distance) C4'-P energy: -51.031
bonds (distance) P-C4' energy: -64.112
flat angles C4'-P-C4' energy: -71.431
flat angles P-C4'-P energy: -41.921
tors. eta vs tors. theta energy: -76.369
Dist. restrs. and SS energy: 2.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -886.331430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.331430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.457127 (E_RNA)
where:
Base-Base interactions energy: -646.512
where: short stacking energy: -246.944
Base-Backbone interact. energy: -0.363
local terms energy: -253.005532
where:
bonds (distance) C4'-P energy: -46.205
bonds (distance) P-C4' energy: -45.101
flat angles C4'-P-C4' energy: -57.193
flat angles P-C4'-P energy: -37.566
tors. eta vs tors. theta energy: -66.940
Dist. restrs. and SS energy: 13.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -1316.842138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.842138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.761331 (E_RNA)
where:
Base-Base interactions energy: -922.737
where: short stacking energy: -380.132
Base-Backbone interact. energy: -0.155
local terms energy: -394.870106
where:
bonds (distance) C4'-P energy: -61.429
bonds (distance) P-C4' energy: -73.809
flat angles C4'-P-C4' energy: -78.861
flat angles P-C4'-P energy: -58.261
tors. eta vs tors. theta energy: -122.510
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: 2, replica: 7
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -1287.589097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.589097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.408066 (E_RNA)
where:
Base-Base interactions energy: -903.861
where: short stacking energy: -379.098
Base-Backbone interact. energy: -1.135
local terms energy: -383.412502
where:
bonds (distance) C4'-P energy: -61.865
bonds (distance) P-C4' energy: -68.876
flat angles C4'-P-C4' energy: -74.940
flat angles P-C4'-P energy: -56.936
tors. eta vs tors. theta energy: -120.796
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: 268
Temperature: 1.000000
Total energy: -1239.122483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.122483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.603405 (E_RNA)
where:
Base-Base interactions energy: -867.899
where: short stacking energy: -358.457
Base-Backbone interact. energy: -0.195
local terms energy: -372.509772
where:
bonds (distance) C4'-P energy: -62.795
bonds (distance) P-C4' energy: -71.588
flat angles C4'-P-C4' energy: -76.622
flat angles P-C4'-P energy: -50.128
tors. eta vs tors. theta energy: -111.378
Dist. restrs. and SS energy: 1.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -1232.583252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.583252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.181348 (E_RNA)
where:
Base-Base interactions energy: -877.674
where: short stacking energy: -356.173
Base-Backbone interact. energy: -0.563
local terms energy: -354.944223
where:
bonds (distance) C4'-P energy: -64.002
bonds (distance) P-C4' energy: -65.457
flat angles C4'-P-C4' energy: -67.232
flat angles P-C4'-P energy: -49.440
tors. eta vs tors. theta energy: -108.814
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: 5, replica: 9
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -1207.645391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.645391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.167961 (E_RNA)
where:
Base-Base interactions energy: -861.804
where: short stacking energy: -345.961
Base-Backbone interact. energy: -0.234
local terms energy: -346.130526
where:
bonds (distance) C4'-P energy: -53.248
bonds (distance) P-C4' energy: -64.192
flat angles C4'-P-C4' energy: -73.894
flat angles P-C4'-P energy: -52.056
tors. eta vs tors. theta energy: -102.741
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: 1
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -1147.518189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.518189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.332406 (E_RNA)
where:
Base-Base interactions energy: -823.179
where: short stacking energy: -331.437
Base-Backbone interact. energy: -0.849
local terms energy: -324.303948
where:
bonds (distance) C4'-P energy: -48.363
bonds (distance) P-C4' energy: -52.092
flat angles C4'-P-C4' energy: -76.617
flat angles P-C4'-P energy: -42.833
tors. eta vs tors. theta energy: -104.400
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -1082.199703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.199703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.201374 (E_RNA)
where:
Base-Base interactions energy: -761.901
where: short stacking energy: -297.993
Base-Backbone interact. energy: -0.561
local terms energy: -320.738887
where:
bonds (distance) C4'-P energy: -55.489
bonds (distance) P-C4' energy: -60.713
flat angles C4'-P-C4' energy: -65.823
flat angles P-C4'-P energy: -49.441
tors. eta vs tors. theta energy: -89.273
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: 10
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -953.367054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.367054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.512040 (E_RNA)
where:
Base-Base interactions energy: -680.623
where: short stacking energy: -253.229
Base-Backbone interact. energy: -0.082
local terms energy: -282.806504
where:
bonds (distance) C4'-P energy: -42.490
bonds (distance) P-C4' energy: -54.858
flat angles C4'-P-C4' energy: -69.121
flat angles P-C4'-P energy: -47.063
tors. eta vs tors. theta energy: -69.275
Dist. restrs. and SS energy: 10.145 (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: 3
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -1000.178526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.178526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.074534 (E_RNA)
where:
Base-Base interactions energy: -737.986
where: short stacking energy: -266.090
Base-Backbone interact. energy: 1.007
local terms energy: -267.095206
where:
bonds (distance) C4'-P energy: -34.206
bonds (distance) P-C4' energy: -56.906
flat angles C4'-P-C4' energy: -62.825
flat angles P-C4'-P energy: -45.585
tors. eta vs tors. theta energy: -67.574
Dist. restrs. and SS energy: 3.896 (S_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: 268
Temperature: 1.350000
Total energy: -951.124423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.124423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.419152 (E_RNA)
where:
Base-Base interactions energy: -680.398
where: short stacking energy: -254.935
Base-Backbone interact. energy: -1.247
local terms energy: -272.774937
where:
bonds (distance) C4'-P energy: -48.508
bonds (distance) P-C4' energy: -43.717
flat angles C4'-P-C4' energy: -61.351
flat angles P-C4'-P energy: -37.813
tors. eta vs tors. theta energy: -81.386
Dist. restrs. and SS energy: 3.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -1313.104334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.104334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.717629 (E_RNA)
where:
Base-Base interactions energy: -930.132
where: short stacking energy: -384.226
Base-Backbone interact. energy: 0.353
local terms energy: -383.939098
where:
bonds (distance) C4'-P energy: -62.280
bonds (distance) P-C4' energy: -68.018
flat angles C4'-P-C4' energy: -76.000
flat angles P-C4'-P energy: -55.760
tors. eta vs tors. theta energy: -121.881
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: 2, replica: 7
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -1274.143764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.143764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.648735 (E_RNA)
where:
Base-Base interactions energy: -913.381
where: short stacking energy: -375.555
Base-Backbone interact. energy: -0.509
local terms energy: -360.759575
where:
bonds (distance) C4'-P energy: -60.845
bonds (distance) P-C4' energy: -58.572
flat angles C4'-P-C4' energy: -68.642
flat angles P-C4'-P energy: -55.180
tors. eta vs tors. theta energy: -117.519
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: 3, replica: 5
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -1240.753054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.753054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.586021 (E_RNA)
where:
Base-Base interactions energy: -883.434
where: short stacking energy: -362.819
Base-Backbone interact. energy: -0.507
local terms energy: -358.645790
where:
bonds (distance) C4'-P energy: -61.435
bonds (distance) P-C4' energy: -59.254
flat angles C4'-P-C4' energy: -75.879
flat angles P-C4'-P energy: -56.833
tors. eta vs tors. theta energy: -105.246
Dist. restrs. and SS energy: 1.833 (S_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: 269
Temperature: 1.050000
Total energy: -1228.087558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.087558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.086037 (E_RNA)
where:
Base-Base interactions energy: -862.737
where: short stacking energy: -360.120
Base-Backbone interact. energy: -0.900
local terms energy: -365.449538
where:
bonds (distance) C4'-P energy: -66.326
bonds (distance) P-C4' energy: -66.635
flat angles C4'-P-C4' energy: -70.895
flat angles P-C4'-P energy: -49.770
tors. eta vs tors. theta energy: -111.824
Dist. restrs. and SS energy: 0.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -1204.636318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.636318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.738376 (E_RNA)
where:
Base-Base interactions energy: -864.150
where: short stacking energy: -341.238
Base-Backbone interact. energy: 5.037
local terms energy: -346.624696
where:
bonds (distance) C4'-P energy: -61.931
bonds (distance) P-C4' energy: -61.187
flat angles C4'-P-C4' energy: -72.047
flat angles P-C4'-P energy: -46.912
tors. eta vs tors. theta energy: -104.547
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: 6, replica: 1
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -1129.674894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.674894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.547170 (E_RNA)
where:
Base-Base interactions energy: -813.165
where: short stacking energy: -330.563
Base-Backbone interact. energy: -0.438
local terms energy: -316.944916
where:
bonds (distance) C4'-P energy: -44.606
bonds (distance) P-C4' energy: -56.199
flat angles C4'-P-C4' energy: -66.717
flat angles P-C4'-P energy: -46.384
tors. eta vs tors. theta energy: -103.038
Dist. restrs. and SS energy: 0.872 (S_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: 269
Temperature: 1.200000
Total energy: -1073.740946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.740946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.681188 (E_RNA)
where:
Base-Base interactions energy: -743.869
where: short stacking energy: -289.486
Base-Backbone interact. energy: -1.317
local terms energy: -329.494443
where:
bonds (distance) C4'-P energy: -60.891
bonds (distance) P-C4' energy: -68.408
flat angles C4'-P-C4' energy: -65.020
flat angles P-C4'-P energy: -50.960
tors. eta vs tors. theta energy: -84.216
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: 8, replica: 3
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -1018.669105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.669105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.598136 (E_RNA)
where:
Base-Base interactions energy: -719.526
where: short stacking energy: -279.867
Base-Backbone interact. energy: 0.911
local terms energy: -306.983291
where:
bonds (distance) C4'-P energy: -53.090
bonds (distance) P-C4' energy: -65.536
flat angles C4'-P-C4' energy: -64.749
flat angles P-C4'-P energy: -38.353
tors. eta vs tors. theta energy: -85.256
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: 9, replica: 10
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -949.579635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.579635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.889686 (E_RNA)
where:
Base-Base interactions energy: -696.948
where: short stacking energy: -266.036
Base-Backbone interact. energy: -1.412
local terms energy: -257.529716
where:
bonds (distance) C4'-P energy: -36.687
bonds (distance) P-C4' energy: -58.941
flat angles C4'-P-C4' energy: -60.578
flat angles P-C4'-P energy: -34.453
tors. eta vs tors. theta energy: -66.870
Dist. restrs. and SS energy: 6.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -864.545627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.545627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.460259 (E_RNA)
where:
Base-Base interactions energy: -623.349
where: short stacking energy: -235.420
Base-Backbone interact. energy: -0.917
local terms energy: -248.193854
where:
bonds (distance) C4'-P energy: -41.153
bonds (distance) P-C4' energy: -45.159
flat angles C4'-P-C4' energy: -58.595
flat angles P-C4'-P energy: -33.291
tors. eta vs tors. theta energy: -69.996
Dist. restrs. and SS energy: 7.915 (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: 2
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -1322.243372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.243372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.472457 (E_RNA)
where:
Base-Base interactions energy: -927.624
where: short stacking energy: -379.567
Base-Backbone interact. energy: -0.992
local terms energy: -393.856656
where:
bonds (distance) C4'-P energy: -76.953
bonds (distance) P-C4' energy: -63.311
flat angles C4'-P-C4' energy: -81.960
flat angles P-C4'-P energy: -55.035
tors. eta vs tors. theta energy: -116.597
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: 7
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -1263.355531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.355531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.074616 (E_RNA)
where:
Base-Base interactions energy: -898.887
where: short stacking energy: -376.618
Base-Backbone interact. energy: -0.204
local terms energy: -364.982783
where:
bonds (distance) C4'-P energy: -55.496
bonds (distance) P-C4' energy: -67.926
flat angles C4'-P-C4' energy: -83.499
flat angles P-C4'-P energy: -48.843
tors. eta vs tors. theta energy: -109.218
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: 3, replica: 8
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -1269.788354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.788354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.294501 (E_RNA)
where:
Base-Base interactions energy: -897.846
where: short stacking energy: -373.769
Base-Backbone interact. energy: -0.369
local terms energy: -373.079382
where:
bonds (distance) C4'-P energy: -54.972
bonds (distance) P-C4' energy: -57.665
flat angles C4'-P-C4' energy: -78.832
flat angles P-C4'-P energy: -61.485
tors. eta vs tors. theta energy: -120.126
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: 4, replica: 5
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -1214.286320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.286320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.072020 (E_RNA)
where:
Base-Base interactions energy: -857.820
where: short stacking energy: -343.431
Base-Backbone interact. energy: -1.463
local terms energy: -357.789067
where:
bonds (distance) C4'-P energy: -61.242
bonds (distance) P-C4' energy: -66.117
flat angles C4'-P-C4' energy: -58.953
flat angles P-C4'-P energy: -59.308
tors. eta vs tors. theta energy: -112.169
Dist. restrs. and SS energy: 2.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -1191.026788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.026788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.433468 (E_RNA)
where:
Base-Base interactions energy: -855.931
where: short stacking energy: -347.959
Base-Backbone interact. energy: -1.084
local terms energy: -334.418147
where:
bonds (distance) C4'-P energy: -49.149
bonds (distance) P-C4' energy: -56.381
flat angles C4'-P-C4' energy: -71.672
flat angles P-C4'-P energy: -46.167
tors. eta vs tors. theta energy: -111.049
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -1126.140509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.140509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.412077 (E_RNA)
where:
Base-Base interactions energy: -815.316
where: short stacking energy: -328.157
Base-Backbone interact. energy: -0.434
local terms energy: -311.662166
where:
bonds (distance) C4'-P energy: -39.148
bonds (distance) P-C4' energy: -53.337
flat angles C4'-P-C4' energy: -70.094
flat angles P-C4'-P energy: -54.048
tors. eta vs tors. theta energy: -95.035
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: 7, replica: 4
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -1074.243815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.243815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.543207 (E_RNA)
where:
Base-Base interactions energy: -773.319
where: short stacking energy: -292.599
Base-Backbone interact. energy: 2.203
local terms energy: -304.906186
where:
bonds (distance) C4'-P energy: -51.712
bonds (distance) P-C4' energy: -59.783
flat angles C4'-P-C4' energy: -70.295
flat angles P-C4'-P energy: -44.074
tors. eta vs tors. theta energy: -79.042
Dist. restrs. and SS energy: 1.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -988.832923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.832923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.373435 (E_RNA)
where:
Base-Base interactions energy: -701.425
where: short stacking energy: -269.394
Base-Backbone interact. energy: 0.144
local terms energy: -293.093150
where:
bonds (distance) C4'-P energy: -53.784
bonds (distance) P-C4' energy: -57.823
flat angles C4'-P-C4' energy: -73.313
flat angles P-C4'-P energy: -36.050
tors. eta vs tors. theta energy: -72.123
Dist. restrs. and SS energy: 5.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -930.485590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.485590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.526347 (E_RNA)
where:
Base-Base interactions energy: -670.058
where: short stacking energy: -238.297
Base-Backbone interact. energy: -1.170
local terms energy: -266.298664
where:
bonds (distance) C4'-P energy: -56.583
bonds (distance) P-C4' energy: -46.395
flat angles C4'-P-C4' energy: -55.571
flat angles P-C4'-P energy: -41.080
tors. eta vs tors. theta energy: -66.670
Dist. restrs. and SS energy: 7.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -883.500463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.500463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.091346 (E_RNA)
where:
Base-Base interactions energy: -626.196
where: short stacking energy: -228.534
Base-Backbone interact. energy: -0.908
local terms energy: -264.987440
where:
bonds (distance) C4'-P energy: -52.044
bonds (distance) P-C4' energy: -53.168
flat angles C4'-P-C4' energy: -55.467
flat angles P-C4'-P energy: -43.289
tors. eta vs tors. theta energy: -61.020
Dist. restrs. and SS energy: 8.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -1310.493670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.493670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.208270 (E_RNA)
where:
Base-Base interactions energy: -929.386
where: short stacking energy: -379.913
Base-Backbone interact. energy: 0.560
local terms energy: -382.381650
where:
bonds (distance) C4'-P energy: -66.074
bonds (distance) P-C4' energy: -69.948
flat angles C4'-P-C4' energy: -72.699
flat angles P-C4'-P energy: -53.833
tors. eta vs tors. theta energy: -119.827
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: 2, replica: 8
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -1278.351236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.351236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.246970 (E_RNA)
where:
Base-Base interactions energy: -897.746
where: short stacking energy: -370.068
Base-Backbone interact. energy: -0.394
local terms energy: -381.106894
where:
bonds (distance) C4'-P energy: -67.668
bonds (distance) P-C4' energy: -71.619
flat angles C4'-P-C4' energy: -72.242
flat angles P-C4'-P energy: -54.785
tors. eta vs tors. theta energy: -114.792
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: 3, replica: 7
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -1250.262402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.262402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.191922 (E_RNA)
where:
Base-Base interactions energy: -893.554
where: short stacking energy: -367.209
Base-Backbone interact. energy: -0.985
local terms energy: -357.652745
where:
bonds (distance) C4'-P energy: -68.911
bonds (distance) P-C4' energy: -66.567
flat angles C4'-P-C4' energy: -75.091
flat angles P-C4'-P energy: -48.059
tors. eta vs tors. theta energy: -99.025
Dist. restrs. and SS energy: 1.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -1223.586486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.586486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.435086 (E_RNA)
where:
Base-Base interactions energy: -864.589
where: short stacking energy: -354.290
Base-Backbone interact. energy: -0.127
local terms energy: -359.718677
where:
bonds (distance) C4'-P energy: -69.661
bonds (distance) P-C4' energy: -67.078
flat angles C4'-P-C4' energy: -58.830
flat angles P-C4'-P energy: -53.859
tors. eta vs tors. theta energy: -110.290
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: 5, replica: 9
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -1193.934851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.934851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.408072 (E_RNA)
where:
Base-Base interactions energy: -852.493
where: short stacking energy: -340.489
Base-Backbone interact. energy: -0.186
local terms energy: -341.728707
where:
bonds (distance) C4'-P energy: -64.673
bonds (distance) P-C4' energy: -46.643
flat angles C4'-P-C4' energy: -68.873
flat angles P-C4'-P energy: -55.163
tors. eta vs tors. theta energy: -106.377
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: 1
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -1119.300608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.300608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.266932 (E_RNA)
where:
Base-Base interactions energy: -792.552
where: short stacking energy: -325.600
Base-Backbone interact. energy: 0.392
local terms energy: -328.106932
where:
bonds (distance) C4'-P energy: -53.805
bonds (distance) P-C4' energy: -62.493
flat angles C4'-P-C4' energy: -72.519
flat angles P-C4'-P energy: -40.139
tors. eta vs tors. theta energy: -99.150
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: 7, replica: 4
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -1062.970252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.970252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.784167 (E_RNA)
where:
Base-Base interactions energy: -752.062
where: short stacking energy: -302.518
Base-Backbone interact. energy: -0.593
local terms energy: -312.129844
where:
bonds (distance) C4'-P energy: -54.019
bonds (distance) P-C4' energy: -65.122
flat angles C4'-P-C4' energy: -59.116
flat angles P-C4'-P energy: -50.045
tors. eta vs tors. theta energy: -83.828
Dist. restrs. and SS energy: 1.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -991.147696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.147696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.871017 (E_RNA)
where:
Base-Base interactions energy: -720.413
where: short stacking energy: -280.506
Base-Backbone interact. energy: 4.250
local terms energy: -277.707902
where:
bonds (distance) C4'-P energy: -45.865
bonds (distance) P-C4' energy: -57.916
flat angles C4'-P-C4' energy: -63.487
flat angles P-C4'-P energy: -38.049
tors. eta vs tors. theta energy: -72.390
Dist. restrs. and SS energy: 2.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -970.118927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.118927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.243716 (E_RNA)
where:
Base-Base interactions energy: -681.237
where: short stacking energy: -248.140
Base-Backbone interact. energy: -1.690
local terms energy: -297.316933
where:
bonds (distance) C4'-P energy: -51.153
bonds (distance) P-C4' energy: -59.980
flat angles C4'-P-C4' energy: -61.296
flat angles P-C4'-P energy: -45.777
tors. eta vs tors. theta energy: -79.110
Dist. restrs. and SS energy: 10.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -855.972017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.972017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.343006 (E_RNA)
where:
Base-Base interactions energy: -610.867
where: short stacking energy: -231.716
Base-Backbone interact. energy: -0.460
local terms energy: -254.016152
where:
bonds (distance) C4'-P energy: -46.125
bonds (distance) P-C4' energy: -41.886
flat angles C4'-P-C4' energy: -59.530
flat angles P-C4'-P energy: -46.095
tors. eta vs tors. theta energy: -60.380
Dist. restrs. and SS energy: 9.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -1302.918983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.918983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.651679 (E_RNA)
where:
Base-Base interactions energy: -919.564
where: short stacking energy: -379.796
Base-Backbone interact. energy: -0.142
local terms energy: -383.945295
where:
bonds (distance) C4'-P energy: -65.869
bonds (distance) P-C4' energy: -68.482
flat angles C4'-P-C4' energy: -75.120
flat angles P-C4'-P energy: -58.061
tors. eta vs tors. theta energy: -116.414
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: 2, replica: 8
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -1278.164890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.164890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.715461 (E_RNA)
where:
Base-Base interactions energy: -909.412
where: short stacking energy: -375.672
Base-Backbone interact. energy: 1.107
local terms energy: -370.410607
where:
bonds (distance) C4'-P energy: -66.160
bonds (distance) P-C4' energy: -66.553
flat angles C4'-P-C4' energy: -78.020
flat angles P-C4'-P energy: -47.602
tors. eta vs tors. theta energy: -112.076
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: 3, replica: 7
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -1247.258467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.258467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.157749 (E_RNA)
where:
Base-Base interactions energy: -885.855
where: short stacking energy: -361.701
Base-Backbone interact. energy: -0.792
local terms energy: -361.510615
where:
bonds (distance) C4'-P energy: -61.458
bonds (distance) P-C4' energy: -64.122
flat angles C4'-P-C4' energy: -65.643
flat angles P-C4'-P energy: -55.624
tors. eta vs tors. theta energy: -114.664
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -1218.086173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.086173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.506640 (E_RNA)
where:
Base-Base interactions energy: -866.000
where: short stacking energy: -351.408
Base-Backbone interact. energy: 0.407
local terms energy: -353.913068
where:
bonds (distance) C4'-P energy: -70.475
bonds (distance) P-C4' energy: -58.404
flat angles C4'-P-C4' energy: -67.501
flat angles P-C4'-P energy: -45.974
tors. eta vs tors. theta energy: -111.559
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: 5, replica: 1
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -1149.035849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.035849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.622410 (E_RNA)
where:
Base-Base interactions energy: -818.838
where: short stacking energy: -330.233
Base-Backbone interact. energy: -0.849
local terms energy: -330.935530
where:
bonds (distance) C4'-P energy: -56.878
bonds (distance) P-C4' energy: -52.930
flat angles C4'-P-C4' energy: -72.173
flat angles P-C4'-P energy: -45.669
tors. eta vs tors. theta energy: -103.285
Dist. restrs. and SS energy: 1.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -1170.968717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.968717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.896714 (E_RNA)
where:
Base-Base interactions energy: -828.860
where: short stacking energy: -340.169
Base-Backbone interact. energy: -1.501
local terms energy: -341.535908
where:
bonds (distance) C4'-P energy: -62.445
bonds (distance) P-C4' energy: -60.912
flat angles C4'-P-C4' energy: -64.640
flat angles P-C4'-P energy: -51.225
tors. eta vs tors. theta energy: -102.314
Dist. restrs. and SS energy: 0.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -1055.922971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.922971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.381202 (E_RNA)
where:
Base-Base interactions energy: -745.119
where: short stacking energy: -289.493
Base-Backbone interact. energy: -0.669
local terms energy: -311.593069
where:
bonds (distance) C4'-P energy: -62.969
bonds (distance) P-C4' energy: -60.974
flat angles C4'-P-C4' energy: -65.676
flat angles P-C4'-P energy: -38.785
tors. eta vs tors. theta energy: -83.189
Dist. restrs. and SS energy: 1.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -1004.417632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.417632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.980115 (E_RNA)
where:
Base-Base interactions energy: -711.984
where: short stacking energy: -264.575
Base-Backbone interact. energy: 1.440
local terms energy: -300.435328
where:
bonds (distance) C4'-P energy: -55.766
bonds (distance) P-C4' energy: -55.631
flat angles C4'-P-C4' energy: -63.417
flat angles P-C4'-P energy: -42.962
tors. eta vs tors. theta energy: -82.660
Dist. restrs. and SS energy: 6.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -964.023958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.023958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.789759 (E_RNA)
where:
Base-Base interactions energy: -692.536
where: short stacking energy: -271.299
Base-Backbone interact. energy: -0.455
local terms energy: -278.798461
where:
bonds (distance) C4'-P energy: -50.572
bonds (distance) P-C4' energy: -51.814
flat angles C4'-P-C4' energy: -61.510
flat angles P-C4'-P energy: -41.173
tors. eta vs tors. theta energy: -73.729
Dist. restrs. and SS energy: 7.766 (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: 272
Temperature: 1.350000
Total energy: -885.076607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.076607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.819878 (E_RNA)
where:
Base-Base interactions energy: -646.188
where: short stacking energy: -253.621
Base-Backbone interact. energy: -0.780
local terms energy: -247.852010
where:
bonds (distance) C4'-P energy: -41.457
bonds (distance) P-C4' energy: -54.879
flat angles C4'-P-C4' energy: -52.374
flat angles P-C4'-P energy: -28.744
tors. eta vs tors. theta energy: -70.398
Dist. restrs. and SS energy: 9.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -1302.253428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.253428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.848057 (E_RNA)
where:
Base-Base interactions energy: -914.486
where: short stacking energy: -369.023
Base-Backbone interact. energy: -1.646
local terms energy: -386.716248
where:
bonds (distance) C4'-P energy: -62.389
bonds (distance) P-C4' energy: -60.432
flat angles C4'-P-C4' energy: -85.177
flat angles P-C4'-P energy: -60.365
tors. eta vs tors. theta energy: -118.353
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: 2, replica: 8
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -1276.523148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.523148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.194289 (E_RNA)
where:
Base-Base interactions energy: -906.618
where: short stacking energy: -368.126
Base-Backbone interact. energy: 0.369
local terms energy: -370.945338
where:
bonds (distance) C4'-P energy: -62.645
bonds (distance) P-C4' energy: -64.839
flat angles C4'-P-C4' energy: -75.039
flat angles P-C4'-P energy: -52.861
tors. eta vs tors. theta energy: -115.561
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -1261.931075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.931075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.142540 (E_RNA)
where:
Base-Base interactions energy: -898.913
where: short stacking energy: -367.014
Base-Backbone interact. energy: -0.255
local terms energy: -363.973617
where:
bonds (distance) C4'-P energy: -63.271
bonds (distance) P-C4' energy: -62.569
flat angles C4'-P-C4' energy: -77.870
flat angles P-C4'-P energy: -49.223
tors. eta vs tors. theta energy: -111.041
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: 4, replica: 1
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -1194.147455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.147455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.006569 (E_RNA)
where:
Base-Base interactions energy: -858.584
where: short stacking energy: -350.170
Base-Backbone interact. energy: -1.541
local terms energy: -334.880941
where:
bonds (distance) C4'-P energy: -52.759
bonds (distance) P-C4' energy: -58.162
flat angles C4'-P-C4' energy: -66.185
flat angles P-C4'-P energy: -49.859
tors. eta vs tors. theta energy: -107.917
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: 5, replica: 5
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -1207.597561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.597561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.108430 (E_RNA)
where:
Base-Base interactions energy: -861.546
where: short stacking energy: -357.095
Base-Backbone interact. energy: -0.396
local terms energy: -347.166425
where:
bonds (distance) C4'-P energy: -53.439
bonds (distance) P-C4' energy: -63.194
flat angles C4'-P-C4' energy: -70.462
flat angles P-C4'-P energy: -50.082
tors. eta vs tors. theta energy: -109.988
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: 6, replica: 9
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -1177.676113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.676113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.509960 (E_RNA)
where:
Base-Base interactions energy: -817.593
where: short stacking energy: -327.711
Base-Backbone interact. energy: 3.649
local terms energy: -364.566364
where:
bonds (distance) C4'-P energy: -64.770
bonds (distance) P-C4' energy: -68.049
flat angles C4'-P-C4' energy: -81.087
flat angles P-C4'-P energy: -49.565
tors. eta vs tors. theta energy: -101.095
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: 7, replica: 4
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -1087.615819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.615819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.034946 (E_RNA)
where:
Base-Base interactions energy: -778.089
where: short stacking energy: -295.393
Base-Backbone interact. energy: -0.315
local terms energy: -310.630807
where:
bonds (distance) C4'-P energy: -46.442
bonds (distance) P-C4' energy: -60.965
flat angles C4'-P-C4' energy: -69.415
flat angles P-C4'-P energy: -38.819
tors. eta vs tors. theta energy: -94.989
Dist. restrs. and SS energy: 1.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -1048.002102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.002102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.042116 (E_RNA)
where:
Base-Base interactions energy: -740.518
where: short stacking energy: -293.307
Base-Backbone interact. energy: 3.604
local terms energy: -313.127482
where:
bonds (distance) C4'-P energy: -62.539
bonds (distance) P-C4' energy: -69.939
flat angles C4'-P-C4' energy: -57.654
flat angles P-C4'-P energy: -44.583
tors. eta vs tors. theta energy: -78.412
Dist. restrs. and SS energy: 2.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -959.409976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.409976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.752845 (E_RNA)
where:
Base-Base interactions energy: -682.589
where: short stacking energy: -285.708
Base-Backbone interact. energy: 1.668
local terms energy: -287.831036
where:
bonds (distance) C4'-P energy: -56.056
bonds (distance) P-C4' energy: -48.561
flat angles C4'-P-C4' energy: -64.477
flat angles P-C4'-P energy: -45.890
tors. eta vs tors. theta energy: -72.847
Dist. restrs. and SS energy: 9.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -871.606740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.606740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.860463 (E_RNA)
where:
Base-Base interactions energy: -599.438
where: short stacking energy: -227.024
Base-Backbone interact. energy: -0.664
local terms energy: -282.758164
where:
bonds (distance) C4'-P energy: -52.661
bonds (distance) P-C4' energy: -61.209
flat angles C4'-P-C4' energy: -64.256
flat angles P-C4'-P energy: -35.390
tors. eta vs tors. theta energy: -69.241
Dist. restrs. and SS energy: 11.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -1294.634214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.634214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.403252 (E_RNA)
where:
Base-Base interactions energy: -896.637
where: short stacking energy: -370.876
Base-Backbone interact. energy: -0.678
local terms energy: -400.674923
where:
bonds (distance) C4'-P energy: -69.714
bonds (distance) P-C4' energy: -68.940
flat angles C4'-P-C4' energy: -84.059
flat angles P-C4'-P energy: -58.265
tors. eta vs tors. theta energy: -119.698
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.587 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -1262.340065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.340065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.102278 (E_RNA)
where:
Base-Base interactions energy: -898.795
where: short stacking energy: -365.185
Base-Backbone interact. energy: -0.234
local terms energy: -364.073658
where:
bonds (distance) C4'-P energy: -54.711
bonds (distance) P-C4' energy: -67.788
flat angles C4'-P-C4' energy: -80.225
flat angles P-C4'-P energy: -47.420
tors. eta vs tors. theta energy: -113.928
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: 3, replica: 7
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -1272.574610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.574610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.168118 (E_RNA)
where:
Base-Base interactions energy: -903.996
where: short stacking energy: -370.657
Base-Backbone interact. energy: -0.872
local terms energy: -368.300547
where:
bonds (distance) C4'-P energy: -62.448
bonds (distance) P-C4' energy: -64.244
flat angles C4'-P-C4' energy: -68.161
flat angles P-C4'-P energy: -53.492
tors. eta vs tors. theta energy: -119.957
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: 4, replica: 1
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -1197.581168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.581168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.865435 (E_RNA)
where:
Base-Base interactions energy: -850.281
where: short stacking energy: -349.665
Base-Backbone interact. energy: 0.158
local terms energy: -348.742673
where:
bonds (distance) C4'-P energy: -65.533
bonds (distance) P-C4' energy: -60.393
flat angles C4'-P-C4' energy: -63.154
flat angles P-C4'-P energy: -50.609
tors. eta vs tors. theta energy: -109.054
Dist. restrs. and SS energy: 1.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -1203.203966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.203966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.166755 (E_RNA)
where:
Base-Base interactions energy: -845.511
where: short stacking energy: -333.370
Base-Backbone interact. energy: -1.305
local terms energy: -357.351263
where:
bonds (distance) C4'-P energy: -57.011
bonds (distance) P-C4' energy: -67.089
flat angles C4'-P-C4' energy: -76.741
flat angles P-C4'-P energy: -48.269
tors. eta vs tors. theta energy: -108.241
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: 6, replica: 9
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -1156.950106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.950106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.165290 (E_RNA)
where:
Base-Base interactions energy: -819.955
where: short stacking energy: -331.722
Base-Backbone interact. energy: -0.376
local terms energy: -337.833913
where:
bonds (distance) C4'-P energy: -60.909
bonds (distance) P-C4' energy: -62.366
flat angles C4'-P-C4' energy: -64.492
flat angles P-C4'-P energy: -47.643
tors. eta vs tors. theta energy: -102.424
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: 7, replica: 3
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -1053.946625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.946625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.294793 (E_RNA)
where:
Base-Base interactions energy: -755.227
where: short stacking energy: -303.605
Base-Backbone interact. energy: -1.976
local terms energy: -301.091706
where:
bonds (distance) C4'-P energy: -61.114
bonds (distance) P-C4' energy: -57.730
flat angles C4'-P-C4' energy: -62.614
flat angles P-C4'-P energy: -32.796
tors. eta vs tors. theta energy: -86.838
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: 8, replica: 4
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -1079.745796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.745796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.276728 (E_RNA)
where:
Base-Base interactions energy: -771.344
where: short stacking energy: -308.045
Base-Backbone interact. energy: -0.329
local terms energy: -310.658757
where:
bonds (distance) C4'-P energy: -58.482
bonds (distance) P-C4' energy: -49.732
flat angles C4'-P-C4' energy: -67.659
flat angles P-C4'-P energy: -45.651
tors. eta vs tors. theta energy: -89.135
Dist. restrs. and SS energy: 2.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -985.382364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.382364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.381929 (E_RNA)
where:
Base-Base interactions energy: -708.763
where: short stacking energy: -295.786
Base-Backbone interact. energy: 0.139
local terms energy: -294.758118
where:
bonds (distance) C4'-P energy: -59.501
bonds (distance) P-C4' energy: -53.231
flat angles C4'-P-C4' energy: -61.075
flat angles P-C4'-P energy: -32.063
tors. eta vs tors. theta energy: -88.888
Dist. restrs. and SS energy: 18.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -922.736679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.736679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.362425 (E_RNA)
where:
Base-Base interactions energy: -680.391
where: short stacking energy: -265.580
Base-Backbone interact. energy: -0.048
local terms energy: -257.922666
where:
bonds (distance) C4'-P energy: -58.039
bonds (distance) P-C4' energy: -47.742
flat angles C4'-P-C4' energy: -61.183
flat angles P-C4'-P energy: -28.828
tors. eta vs tors. theta energy: -62.131
Dist. restrs. and SS energy: 15.626 (S_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: 275
Temperature: 0.900000
Total energy: -1308.968481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.968481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.266962 (E_RNA)
where:
Base-Base interactions energy: -922.920
where: short stacking energy: -373.501
Base-Backbone interact. energy: -1.963
local terms energy: -384.384052
where:
bonds (distance) C4'-P energy: -67.027
bonds (distance) P-C4' energy: -72.615
flat angles C4'-P-C4' energy: -77.616
flat angles P-C4'-P energy: -52.788
tors. eta vs tors. theta energy: -114.339
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: 7
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -1264.837874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.837874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.390720 (E_RNA)
where:
Base-Base interactions energy: -883.135
where: short stacking energy: -355.325
Base-Backbone interact. energy: -1.452
local terms energy: -380.802833
where:
bonds (distance) C4'-P energy: -66.261
bonds (distance) P-C4' energy: -69.878
flat angles C4'-P-C4' energy: -76.271
flat angles P-C4'-P energy: -56.034
tors. eta vs tors. theta energy: -112.359
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: 2
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -1261.724211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.724211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.510035 (E_RNA)
where:
Base-Base interactions energy: -894.965
where: short stacking energy: -372.460
Base-Backbone interact. energy: -1.393
local terms energy: -366.151963
where:
bonds (distance) C4'-P energy: -60.545
bonds (distance) P-C4' energy: -72.591
flat angles C4'-P-C4' energy: -70.189
flat angles P-C4'-P energy: -44.432
tors. eta vs tors. theta energy: -118.396
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: 4, replica: 1
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -1207.583347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.583347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.761359 (E_RNA)
where:
Base-Base interactions energy: -877.195
where: short stacking energy: -349.062
Base-Backbone interact. energy: 1.380
local terms energy: -332.946206
where:
bonds (distance) C4'-P energy: -63.223
bonds (distance) P-C4' energy: -49.922
flat angles C4'-P-C4' energy: -66.315
flat angles P-C4'-P energy: -47.341
tors. eta vs tors. theta energy: -106.145
Dist. restrs. and SS energy: 1.178 (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: 5
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -1237.995706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.995706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.534067 (E_RNA)
where:
Base-Base interactions energy: -876.579
where: short stacking energy: -356.553
Base-Backbone interact. energy: -1.300
local terms energy: -360.655521
where:
bonds (distance) C4'-P energy: -62.927
bonds (distance) P-C4' energy: -53.124
flat angles C4'-P-C4' energy: -82.840
flat angles P-C4'-P energy: -49.342
tors. eta vs tors. theta energy: -112.423
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: 6, replica: 3
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -1112.991717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.991717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.545578 (E_RNA)
where:
Base-Base interactions energy: -800.166
where: short stacking energy: -319.749
Base-Backbone interact. energy: 1.628
local terms energy: -317.007760
where:
bonds (distance) C4'-P energy: -58.310
bonds (distance) P-C4' energy: -52.749
flat angles C4'-P-C4' energy: -68.563
flat angles P-C4'-P energy: -39.899
tors. eta vs tors. theta energy: -97.488
Dist. restrs. and SS energy: 2.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -1107.766190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.766190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.104180 (E_RNA)
where:
Base-Base interactions energy: -774.194
where: short stacking energy: -304.686
Base-Backbone interact. energy: -1.203
local terms energy: -333.707230
where:
bonds (distance) C4'-P energy: -57.136
bonds (distance) P-C4' energy: -65.503
flat angles C4'-P-C4' energy: -68.452
flat angles P-C4'-P energy: -45.723
tors. eta vs tors. theta energy: -96.893
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: 8, replica: 4
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -1069.057594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.057594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.355588 (E_RNA)
where:
Base-Base interactions energy: -768.146
where: short stacking energy: -300.142
Base-Backbone interact. energy: 1.023
local terms energy: -306.838814
where:
bonds (distance) C4'-P energy: -62.524
bonds (distance) P-C4' energy: -47.879
flat angles C4'-P-C4' energy: -64.591
flat angles P-C4'-P energy: -45.255
tors. eta vs tors. theta energy: -86.591
Dist. restrs. and SS energy: 3.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -978.445278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.445278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.767593 (E_RNA)
where:
Base-Base interactions energy: -707.863
where: short stacking energy: -274.421
Base-Backbone interact. energy: 1.439
local terms energy: -275.343080
where:
bonds (distance) C4'-P energy: -57.761
bonds (distance) P-C4' energy: -61.783
flat angles C4'-P-C4' energy: -66.439
flat angles P-C4'-P energy: -19.142
tors. eta vs tors. theta energy: -70.218
Dist. restrs. and SS energy: 3.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -913.723982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.723982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.665052 (E_RNA)
where:
Base-Base interactions energy: -645.240
where: short stacking energy: -241.815
Base-Backbone interact. energy: 2.291
local terms energy: -276.716226
where:
bonds (distance) C4'-P energy: -49.041
bonds (distance) P-C4' energy: -59.861
flat angles C4'-P-C4' energy: -61.370
flat angles P-C4'-P energy: -41.417
tors. eta vs tors. theta energy: -65.027
Dist. restrs. and SS energy: 5.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -1291.520423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.520423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.832139 (E_RNA)
where:
Base-Base interactions energy: -910.920
where: short stacking energy: -371.337
Base-Backbone interact. energy: -1.290
local terms energy: -379.830514
where:
bonds (distance) C4'-P energy: -60.657
bonds (distance) P-C4' energy: -72.193
flat angles C4'-P-C4' energy: -76.199
flat angles P-C4'-P energy: -54.932
tors. eta vs tors. theta energy: -115.850
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -1265.997441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.997441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.648957 (E_RNA)
where:
Base-Base interactions energy: -897.774
where: short stacking energy: -358.254
Base-Backbone interact. energy: 0.502
local terms energy: -369.376247
where:
bonds (distance) C4'-P energy: -66.160
bonds (distance) P-C4' energy: -67.545
flat angles C4'-P-C4' energy: -73.761
flat angles P-C4'-P energy: -52.481
tors. eta vs tors. theta energy: -109.429
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -1228.076325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.076325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.233466 (E_RNA)
where:
Base-Base interactions energy: -872.795
where: short stacking energy: -371.693
Base-Backbone interact. energy: -0.645
local terms energy: -355.793817
where:
bonds (distance) C4'-P energy: -58.723
bonds (distance) P-C4' energy: -60.831
flat angles C4'-P-C4' energy: -78.849
flat angles P-C4'-P energy: -50.717
tors. eta vs tors. theta energy: -106.673
Dist. restrs. and SS energy: 1.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -1244.242952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.242952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.927327 (E_RNA)
where:
Base-Base interactions energy: -876.339
where: short stacking energy: -355.770
Base-Backbone interact. energy: -0.808
local terms energy: -367.780408
where:
bonds (distance) C4'-P energy: -63.328
bonds (distance) P-C4' energy: -62.284
flat angles C4'-P-C4' energy: -70.010
flat angles P-C4'-P energy: -52.670
tors. eta vs tors. theta energy: -119.489
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: 5, replica: 5
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -1206.333946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.333946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.204942 (E_RNA)
where:
Base-Base interactions energy: -871.255
where: short stacking energy: -351.212
Base-Backbone interact. energy: -0.946
local terms energy: -335.003874
where:
bonds (distance) C4'-P energy: -50.724
bonds (distance) P-C4' energy: -61.016
flat angles C4'-P-C4' energy: -77.559
flat angles P-C4'-P energy: -40.398
tors. eta vs tors. theta energy: -105.306
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: 6, replica: 3
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -1090.280521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.280521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.820891 (E_RNA)
where:
Base-Base interactions energy: -789.117
where: short stacking energy: -323.498
Base-Backbone interact. energy: 1.934
local terms energy: -308.638173
where:
bonds (distance) C4'-P energy: -45.927
bonds (distance) P-C4' energy: -55.851
flat angles C4'-P-C4' energy: -72.713
flat angles P-C4'-P energy: -42.325
tors. eta vs tors. theta energy: -91.822
Dist. restrs. and SS energy: 5.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -1120.352899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.352899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.731453 (E_RNA)
where:
Base-Base interactions energy: -814.065
where: short stacking energy: -326.344
Base-Backbone interact. energy: -1.395
local terms energy: -306.271153
where:
bonds (distance) C4'-P energy: -46.986
bonds (distance) P-C4' energy: -65.825
flat angles C4'-P-C4' energy: -51.325
flat angles P-C4'-P energy: -47.830
tors. eta vs tors. theta energy: -94.305
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: 8, replica: 4
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -1035.586747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.586747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.289801 (E_RNA)
where:
Base-Base interactions energy: -749.893
where: short stacking energy: -278.984
Base-Backbone interact. energy: -1.128
local terms energy: -289.268357
where:
bonds (distance) C4'-P energy: -51.169
bonds (distance) P-C4' energy: -65.394
flat angles C4'-P-C4' energy: -59.575
flat angles P-C4'-P energy: -31.787
tors. eta vs tors. theta energy: -81.343
Dist. restrs. and SS energy: 4.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -989.392376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.392376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.730263 (E_RNA)
where:
Base-Base interactions energy: -717.603
where: short stacking energy: -272.513
Base-Backbone interact. energy: -1.446
local terms energy: -272.681987
where:
bonds (distance) C4'-P energy: -50.006
bonds (distance) P-C4' energy: -51.235
flat angles C4'-P-C4' energy: -56.656
flat angles P-C4'-P energy: -37.562
tors. eta vs tors. theta energy: -77.223
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: 10, replica: 10
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -897.823801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.823801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.988305 (E_RNA)
where:
Base-Base interactions energy: -656.205
where: short stacking energy: -264.086
Base-Backbone interact. energy: 0.023
local terms energy: -252.806349
where:
bonds (distance) C4'-P energy: -50.872
bonds (distance) P-C4' energy: -46.922
flat angles C4'-P-C4' energy: -54.686
flat angles P-C4'-P energy: -35.360
tors. eta vs tors. theta energy: -64.967
Dist. restrs. and SS energy: 11.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -1304.880381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.880381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.425510 (E_RNA)
where:
Base-Base interactions energy: -921.491
where: short stacking energy: -383.943
Base-Backbone interact. energy: -1.005
local terms energy: -382.929859
where:
bonds (distance) C4'-P energy: -69.464
bonds (distance) P-C4' energy: -58.936
flat angles C4'-P-C4' energy: -78.491
flat angles P-C4'-P energy: -57.876
tors. eta vs tors. theta energy: -118.162
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: 2, replica: 7
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -1282.074473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.074473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.635446 (E_RNA)
where:
Base-Base interactions energy: -908.247
where: short stacking energy: -380.274
Base-Backbone interact. energy: -0.411
local terms energy: -375.593120
where:
bonds (distance) C4'-P energy: -64.593
bonds (distance) P-C4' energy: -64.078
flat angles C4'-P-C4' energy: -77.727
flat angles P-C4'-P energy: -54.450
tors. eta vs tors. theta energy: -114.745
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -1211.313526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.313526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.749691 (E_RNA)
where:
Base-Base interactions energy: -855.368
where: short stacking energy: -333.306
Base-Backbone interact. energy: -0.398
local terms energy: -355.983464
where:
bonds (distance) C4'-P energy: -63.778
bonds (distance) P-C4' energy: -59.392
flat angles C4'-P-C4' energy: -75.808
flat angles P-C4'-P energy: -53.454
tors. eta vs tors. theta energy: -103.550
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: 2
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -1247.507108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.507108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.765299 (E_RNA)
where:
Base-Base interactions energy: -889.088
where: short stacking energy: -370.310
Base-Backbone interact. energy: -0.210
local terms energy: -359.467739
where:
bonds (distance) C4'-P energy: -66.534
bonds (distance) P-C4' energy: -52.728
flat angles C4'-P-C4' energy: -71.226
flat angles P-C4'-P energy: -54.783
tors. eta vs tors. theta energy: -114.196
Dist. restrs. and SS energy: 1.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 277
Temperature: 1.100000
Total energy: -1193.607566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.607566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.057883 (E_RNA)
where:
Base-Base interactions energy: -826.561
where: short stacking energy: -336.074
Base-Backbone interact. energy: -0.873
local terms energy: -368.624350
where:
bonds (distance) C4'-P energy: -62.235
bonds (distance) P-C4' energy: -67.243
flat angles C4'-P-C4' energy: -81.827
flat angles P-C4'-P energy: -54.540
tors. eta vs tors. theta energy: -102.780
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: 6, replica: 9
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -1156.582947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.582947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.578912 (E_RNA)
where:
Base-Base interactions energy: -830.131
where: short stacking energy: -339.346
Base-Backbone interact. energy: -0.524
local terms energy: -326.923574
where:
bonds (distance) C4'-P energy: -45.101
bonds (distance) P-C4' energy: -60.293
flat angles C4'-P-C4' energy: -70.097
flat angles P-C4'-P energy: -42.017
tors. eta vs tors. theta energy: -109.416
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: 7, replica: 3
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -1073.836070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.836070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.905037 (E_RNA)
where:
Base-Base interactions energy: -751.934
where: short stacking energy: -296.876
Base-Backbone interact. energy: 1.651
local terms energy: -325.621857
where:
bonds (distance) C4'-P energy: -63.562
bonds (distance) P-C4' energy: -63.739
flat angles C4'-P-C4' energy: -64.907
flat angles P-C4'-P energy: -39.682
tors. eta vs tors. theta energy: -93.732
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: 4
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -1054.349496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.349496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.704260 (E_RNA)
where:
Base-Base interactions energy: -762.257
where: short stacking energy: -295.298
Base-Backbone interact. energy: 3.688
local terms energy: -297.562633
where:
bonds (distance) C4'-P energy: -57.146
bonds (distance) P-C4' energy: -46.789
flat angles C4'-P-C4' energy: -68.701
flat angles P-C4'-P energy: -42.951
tors. eta vs tors. theta energy: -81.975
Dist. restrs. and SS energy: 1.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -1021.098220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.098220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.141413 (E_RNA)
where:
Base-Base interactions energy: -751.722
where: short stacking energy: -289.949
Base-Backbone interact. energy: 5.440
local terms energy: -275.858994
where:
bonds (distance) C4'-P energy: -50.130
bonds (distance) P-C4' energy: -50.728
flat angles C4'-P-C4' energy: -59.821
flat angles P-C4'-P energy: -38.880
tors. eta vs tors. theta energy: -76.299
Dist. restrs. and SS energy: 1.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -926.174182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.174182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.050081 (E_RNA)
where:
Base-Base interactions energy: -662.284
where: short stacking energy: -260.941
Base-Backbone interact. energy: -0.337
local terms energy: -269.428651
where:
bonds (distance) C4'-P energy: -38.268
bonds (distance) P-C4' energy: -54.730
flat angles C4'-P-C4' energy: -64.113
flat angles P-C4'-P energy: -41.685
tors. eta vs tors. theta energy: -70.633
Dist. restrs. and SS energy: 5.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -1305.001067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.001067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.983340 (E_RNA)
where:
Base-Base interactions energy: -922.568
where: short stacking energy: -375.742
Base-Backbone interact. energy: -1.195
local terms energy: -382.221066
where:
bonds (distance) C4'-P energy: -67.423
bonds (distance) P-C4' energy: -68.609
flat angles C4'-P-C4' energy: -74.358
flat angles P-C4'-P energy: -53.931
tors. eta vs tors. theta energy: -117.899
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: 2, replica: 8
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -1289.050418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.050418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.775074 (E_RNA)
where:
Base-Base interactions energy: -901.711
where: short stacking energy: -374.464
Base-Backbone interact. energy: -0.486
local terms energy: -387.578317
where:
bonds (distance) C4'-P energy: -61.651
bonds (distance) P-C4' energy: -72.109
flat angles C4'-P-C4' energy: -77.383
flat angles P-C4'-P energy: -56.761
tors. eta vs tors. theta energy: -119.674
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: 3, replica: 2
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -1262.059519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.059519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.469171 (E_RNA)
where:
Base-Base interactions energy: -897.998
where: short stacking energy: -374.909
Base-Backbone interact. energy: -1.448
local terms energy: -363.189338
where:
bonds (distance) C4'-P energy: -63.208
bonds (distance) P-C4' energy: -66.779
flat angles C4'-P-C4' energy: -71.220
flat angles P-C4'-P energy: -45.333
tors. eta vs tors. theta energy: -116.649
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -1224.764736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.764736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.316509 (E_RNA)
where:
Base-Base interactions energy: -881.002
where: short stacking energy: -355.168
Base-Backbone interact. energy: -0.990
local terms energy: -343.324324
where:
bonds (distance) C4'-P energy: -54.963
bonds (distance) P-C4' energy: -58.007
flat angles C4'-P-C4' energy: -70.532
flat angles P-C4'-P energy: -50.525
tors. eta vs tors. theta energy: -109.298
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: 5, replica: 5
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -1184.721451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.721451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.309511 (E_RNA)
where:
Base-Base interactions energy: -832.509
where: short stacking energy: -329.857
Base-Backbone interact. energy: -1.907
local terms energy: -351.893303
where:
bonds (distance) C4'-P energy: -49.181
bonds (distance) P-C4' energy: -74.343
flat angles C4'-P-C4' energy: -69.917
flat angles P-C4'-P energy: -50.244
tors. eta vs tors. theta energy: -108.209
Dist. restrs. and SS energy: 1.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -1114.878780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.878780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.804803 (E_RNA)
where:
Base-Base interactions energy: -793.565
where: short stacking energy: -303.537
Base-Backbone interact. energy: 0.663
local terms energy: -323.902903
where:
bonds (distance) C4'-P energy: -69.953
bonds (distance) P-C4' energy: -53.035
flat angles C4'-P-C4' energy: -73.482
flat angles P-C4'-P energy: -37.489
tors. eta vs tors. theta energy: -89.943
Dist. restrs. and SS energy: 1.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -1079.540736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.540736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.058608 (E_RNA)
where:
Base-Base interactions energy: -788.604
where: short stacking energy: -332.803
Base-Backbone interact. energy: -1.122
local terms energy: -291.333325
where:
bonds (distance) C4'-P energy: -52.467
bonds (distance) P-C4' energy: -63.801
flat angles C4'-P-C4' energy: -56.224
flat angles P-C4'-P energy: -31.994
tors. eta vs tors. theta energy: -86.847
Dist. restrs. and SS energy: 1.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -1019.120299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.120299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.000860 (E_RNA)
where:
Base-Base interactions energy: -729.430
where: short stacking energy: -284.886
Base-Backbone interact. energy: -0.264
local terms energy: -292.306461
where:
bonds (distance) C4'-P energy: -45.509
bonds (distance) P-C4' energy: -67.487
flat angles C4'-P-C4' energy: -68.233
flat angles P-C4'-P energy: -23.171
tors. eta vs tors. theta energy: -87.907
Dist. restrs. and SS energy: 2.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -1052.066309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.066309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.417978 (E_RNA)
where:
Base-Base interactions energy: -756.544
where: short stacking energy: -297.854
Base-Backbone interact. energy: 1.308
local terms energy: -298.182229
where:
bonds (distance) C4'-P energy: -55.396
bonds (distance) P-C4' energy: -53.525
flat angles C4'-P-C4' energy: -64.814
flat angles P-C4'-P energy: -36.552
tors. eta vs tors. theta energy: -87.895
Dist. restrs. and SS energy: 1.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -907.959609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.959609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.214922 (E_RNA)
where:
Base-Base interactions energy: -645.737
where: short stacking energy: -250.578
Base-Backbone interact. energy: -0.994
local terms energy: -272.484875
where:
bonds (distance) C4'-P energy: -56.394
bonds (distance) P-C4' energy: -52.922
flat angles C4'-P-C4' energy: -59.093
flat angles P-C4'-P energy: -32.110
tors. eta vs tors. theta energy: -71.966
Dist. restrs. and SS energy: 11.255 (S_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: 279
Temperature: 0.900000
Total energy: -1314.905913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.905913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.653239 (E_RNA)
where:
Base-Base interactions energy: -934.816
where: short stacking energy: -392.782
Base-Backbone interact. energy: -0.587
local terms energy: -380.250520
where:
bonds (distance) C4'-P energy: -64.675
bonds (distance) P-C4' energy: -68.545
flat angles C4'-P-C4' energy: -77.979
flat angles P-C4'-P energy: -47.635
tors. eta vs tors. theta energy: -121.415
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -1289.945219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.945219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.664575 (E_RNA)
where:
Base-Base interactions energy: -919.304
where: short stacking energy: -385.925
Base-Backbone interact. energy: -0.657
local terms energy: -370.703555
where:
bonds (distance) C4'-P energy: -61.893
bonds (distance) P-C4' energy: -57.358
flat angles C4'-P-C4' energy: -73.843
flat angles P-C4'-P energy: -56.413
tors. eta vs tors. theta energy: -121.196
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: 3, replica: 2
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -1288.725361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.725361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.213172 (E_RNA)
where:
Base-Base interactions energy: -899.894
where: short stacking energy: -374.783
Base-Backbone interact. energy: -1.343
local terms energy: -387.975669
where:
bonds (distance) C4'-P energy: -70.773
bonds (distance) P-C4' energy: -74.077
flat angles C4'-P-C4' energy: -73.049
flat angles P-C4'-P energy: -54.210
tors. eta vs tors. theta energy: -115.867
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: 4, replica: 1
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -1220.297294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.297294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.950786 (E_RNA)
where:
Base-Base interactions energy: -867.524
where: short stacking energy: -346.593
Base-Backbone interact. energy: -0.966
local terms energy: -352.460272
where:
bonds (distance) C4'-P energy: -56.040
bonds (distance) P-C4' energy: -67.230
flat angles C4'-P-C4' energy: -71.555
flat angles P-C4'-P energy: -44.848
tors. eta vs tors. theta energy: -112.787
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: 5, replica: 5
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -1200.969007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.969007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.552648 (E_RNA)
where:
Base-Base interactions energy: -853.925
where: short stacking energy: -346.582
Base-Backbone interact. energy: 0.319
local terms energy: -348.946424
where:
bonds (distance) C4'-P energy: -60.427
bonds (distance) P-C4' energy: -62.807
flat angles C4'-P-C4' energy: -69.920
flat angles P-C4'-P energy: -47.597
tors. eta vs tors. theta energy: -108.195
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: 6, replica: 9
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -1115.271137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.271137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.034471 (E_RNA)
where:
Base-Base interactions energy: -796.280
where: short stacking energy: -305.630
Base-Backbone interact. energy: -1.133
local terms energy: -320.621888
where:
bonds (distance) C4'-P energy: -58.228
bonds (distance) P-C4' energy: -57.323
flat angles C4'-P-C4' energy: -64.763
flat angles P-C4'-P energy: -45.224
tors. eta vs tors. theta energy: -95.084
Dist. restrs. and SS energy: 2.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -1091.375821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.375821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.398393 (E_RNA)
where:
Base-Base interactions energy: -775.055
where: short stacking energy: -323.940
Base-Backbone interact. energy: -0.472
local terms energy: -320.192533
where:
bonds (distance) C4'-P energy: -54.936
bonds (distance) P-C4' energy: -61.097
flat angles C4'-P-C4' energy: -67.645
flat angles P-C4'-P energy: -39.245
tors. eta vs tors. theta energy: -97.270
Dist. restrs. and SS energy: 4.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -1060.019528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.019528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.554589 (E_RNA)
where:
Base-Base interactions energy: -757.263
where: short stacking energy: -305.776
Base-Backbone interact. energy: -1.077
local terms energy: -305.377946
where:
bonds (distance) C4'-P energy: -50.422
bonds (distance) P-C4' energy: -49.039
flat angles C4'-P-C4' energy: -70.876
flat angles P-C4'-P energy: -45.662
tors. eta vs tors. theta energy: -89.379
Dist. restrs. and SS energy: 1.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.163 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -962.680654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.680654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.742575 (E_RNA)
where:
Base-Base interactions energy: -682.402
where: short stacking energy: -255.319
Base-Backbone interact. energy: -1.637
local terms energy: -282.703615
where:
bonds (distance) C4'-P energy: -48.209
bonds (distance) P-C4' energy: -49.196
flat angles C4'-P-C4' energy: -71.360
flat angles P-C4'-P energy: -41.290
tors. eta vs tors. theta energy: -72.649
Dist. restrs. and SS energy: 4.062 (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: 279
Temperature: 1.350000
Total energy: -947.090024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.090024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.567660 (E_RNA)
where:
Base-Base interactions energy: -686.166
where: short stacking energy: -266.695
Base-Backbone interact. energy: 3.715
local terms energy: -269.116480
where:
bonds (distance) C4'-P energy: -55.288
bonds (distance) P-C4' energy: -51.726
flat angles C4'-P-C4' energy: -60.035
flat angles P-C4'-P energy: -28.848
tors. eta vs tors. theta energy: -73.220
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: 1, replica: 8
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -1303.916797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.916797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.763381 (E_RNA)
where:
Base-Base interactions energy: -922.902
where: short stacking energy: -391.852
Base-Backbone interact. energy: 4.381
local terms energy: -386.242137
where:
bonds (distance) C4'-P energy: -63.523
bonds (distance) P-C4' energy: -68.240
flat angles C4'-P-C4' energy: -76.766
flat angles P-C4'-P energy: -57.277
tors. eta vs tors. theta energy: -120.436
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: 2, replica: 7
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -1278.591737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.591737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.510629 (E_RNA)
where:
Base-Base interactions energy: -897.949
where: short stacking energy: -377.038
Base-Backbone interact. energy: -0.632
local terms energy: -380.929863
where:
bonds (distance) C4'-P energy: -65.543
bonds (distance) P-C4' energy: -64.527
flat angles C4'-P-C4' energy: -78.381
flat angles P-C4'-P energy: -53.655
tors. eta vs tors. theta energy: -118.823
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: 3, replica: 1
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -1270.845944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.845944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.773227 (E_RNA)
where:
Base-Base interactions energy: -889.516
where: short stacking energy: -368.998
Base-Backbone interact. energy: -0.684
local terms energy: -381.573357
where:
bonds (distance) C4'-P energy: -56.112
bonds (distance) P-C4' energy: -73.961
flat angles C4'-P-C4' energy: -79.738
flat angles P-C4'-P energy: -57.646
tors. eta vs tors. theta energy: -114.116
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: 4, replica: 2
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -1245.556929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.556929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.494195 (E_RNA)
where:
Base-Base interactions energy: -879.392
where: short stacking energy: -349.223
Base-Backbone interact. energy: 3.334
local terms energy: -370.436572
where:
bonds (distance) C4'-P energy: -65.194
bonds (distance) P-C4' energy: -63.855
flat angles C4'-P-C4' energy: -75.998
flat angles P-C4'-P energy: -52.450
tors. eta vs tors. theta energy: -112.940
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: 5, replica: 5
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -1175.406477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.406477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.386122 (E_RNA)
where:
Base-Base interactions energy: -840.013
where: short stacking energy: -338.179
Base-Backbone interact. energy: 0.485
local terms energy: -336.858203
where:
bonds (distance) C4'-P energy: -57.768
bonds (distance) P-C4' energy: -59.315
flat angles C4'-P-C4' energy: -66.551
flat angles P-C4'-P energy: -50.246
tors. eta vs tors. theta energy: -102.979
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: 6, replica: 9
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -1113.136682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.136682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.349445 (E_RNA)
where:
Base-Base interactions energy: -781.962
where: short stacking energy: -318.877
Base-Backbone interact. energy: -0.722
local terms energy: -335.664873
where:
bonds (distance) C4'-P energy: -58.734
bonds (distance) P-C4' energy: -59.009
flat angles C4'-P-C4' energy: -79.237
flat angles P-C4'-P energy: -47.992
tors. eta vs tors. theta energy: -90.692
Dist. restrs. and SS energy: 5.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -1080.377129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.377129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.421838 (E_RNA)
where:
Base-Base interactions energy: -788.359
where: short stacking energy: -308.617
Base-Backbone interact. energy: -0.588
local terms energy: -293.987235
where:
bonds (distance) C4'-P energy: -39.340
bonds (distance) P-C4' energy: -55.381
flat angles C4'-P-C4' energy: -70.381
flat angles P-C4'-P energy: -42.917
tors. eta vs tors. theta energy: -85.968
Dist. restrs. and SS energy: 1.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -1078.803247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.803247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.070094 (E_RNA)
where:
Base-Base interactions energy: -760.275
where: short stacking energy: -322.686
Base-Backbone interact. energy: -0.154
local terms energy: -322.640851
where:
bonds (distance) C4'-P energy: -60.945
bonds (distance) P-C4' energy: -59.677
flat angles C4'-P-C4' energy: -67.196
flat angles P-C4'-P energy: -40.668
tors. eta vs tors. theta energy: -94.155
Dist. restrs. and SS energy: 4.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -969.835667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.835667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.587852 (E_RNA)
where:
Base-Base interactions energy: -686.100
where: short stacking energy: -253.271
Base-Backbone interact. energy: -0.797
local terms energy: -286.690979
where:
bonds (distance) C4'-P energy: -58.912
bonds (distance) P-C4' energy: -52.802
flat angles C4'-P-C4' energy: -66.770
flat angles P-C4'-P energy: -40.787
tors. eta vs tors. theta energy: -67.420
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: 10, replica: 3
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -925.915742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.915742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.447272 (E_RNA)
where:
Base-Base interactions energy: -672.846
where: short stacking energy: -261.313
Base-Backbone interact. energy: 1.307
local terms energy: -259.907835
where:
bonds (distance) C4'-P energy: -49.278
bonds (distance) P-C4' energy: -49.314
flat angles C4'-P-C4' energy: -58.781
flat angles P-C4'-P energy: -35.419
tors. eta vs tors. theta energy: -67.116
Dist. restrs. and SS energy: 5.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -1290.289813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.289813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.531213 (E_RNA)
where:
Base-Base interactions energy: -908.232
where: short stacking energy: -384.183
Base-Backbone interact. energy: -0.170
local terms energy: -383.129336
where:
bonds (distance) C4'-P energy: -49.767
bonds (distance) P-C4' energy: -80.154
flat angles C4'-P-C4' energy: -76.716
flat angles P-C4'-P energy: -57.470
tors. eta vs tors. theta energy: -119.023
Dist. restrs. and SS energy: 1.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -1300.004214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.004214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.006492 (E_RNA)
where:
Base-Base interactions energy: -913.213
where: short stacking energy: -384.774
Base-Backbone interact. energy: -1.083
local terms energy: -386.711403
where:
bonds (distance) C4'-P energy: -60.117
bonds (distance) P-C4' energy: -66.408
flat angles C4'-P-C4' energy: -82.765
flat angles P-C4'-P energy: -57.439
tors. eta vs tors. theta energy: -119.982
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: 3, replica: 1
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -1260.123965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.123965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.209289 (E_RNA)
where:
Base-Base interactions energy: -893.692
where: short stacking energy: -367.429
Base-Backbone interact. energy: 3.469
local terms energy: -370.985975
where:
bonds (distance) C4'-P energy: -57.776
bonds (distance) P-C4' energy: -62.358
flat angles C4'-P-C4' energy: -82.487
flat angles P-C4'-P energy: -49.569
tors. eta vs tors. theta energy: -118.796
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: 4, replica: 2
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -1244.979247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.979247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.654210 (E_RNA)
where:
Base-Base interactions energy: -887.720
where: short stacking energy: -360.129
Base-Backbone interact. energy: 4.222
local terms energy: -363.156182
where:
bonds (distance) C4'-P energy: -52.738
bonds (distance) P-C4' energy: -60.458
flat angles C4'-P-C4' energy: -75.014
flat angles P-C4'-P energy: -58.775
tors. eta vs tors. theta energy: -116.171
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: 5, replica: 5
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -1187.899044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.899044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.803712 (E_RNA)
where:
Base-Base interactions energy: -854.796
where: short stacking energy: -338.508
Base-Backbone interact. energy: -0.330
local terms energy: -333.677778
where:
bonds (distance) C4'-P energy: -63.457
bonds (distance) P-C4' energy: -58.924
flat angles C4'-P-C4' energy: -72.313
flat angles P-C4'-P energy: -35.482
tors. eta vs tors. theta energy: -103.502
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: 9
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -1133.872297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.872297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.687053 (E_RNA)
where:
Base-Base interactions energy: -798.320
where: short stacking energy: -332.676
Base-Backbone interact. energy: -1.489
local terms energy: -336.878284
where:
bonds (distance) C4'-P energy: -48.417
bonds (distance) P-C4' energy: -56.536
flat angles C4'-P-C4' energy: -75.943
flat angles P-C4'-P energy: -54.586
tors. eta vs tors. theta energy: -101.395
Dist. restrs. and SS energy: 2.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -1099.264671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.264671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.949745 (E_RNA)
where:
Base-Base interactions energy: -772.036
where: short stacking energy: -312.481
Base-Backbone interact. energy: -1.106
local terms energy: -329.217425
where:
bonds (distance) C4'-P energy: -61.151
bonds (distance) P-C4' energy: -57.698
flat angles C4'-P-C4' energy: -69.217
flat angles P-C4'-P energy: -45.496
tors. eta vs tors. theta energy: -95.655
Dist. restrs. and SS energy: 2.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -1080.119021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.119021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.532271 (E_RNA)
where:
Base-Base interactions energy: -760.445
where: short stacking energy: -295.905
Base-Backbone interact. energy: -0.396
local terms energy: -321.691531
where:
bonds (distance) C4'-P energy: -56.313
bonds (distance) P-C4' energy: -62.733
flat angles C4'-P-C4' energy: -68.134
flat angles P-C4'-P energy: -52.230
tors. eta vs tors. theta energy: -82.282
Dist. restrs. and SS energy: 2.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -959.326269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.326269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.947524 (E_RNA)
where:
Base-Base interactions energy: -682.100
where: short stacking energy: -273.158
Base-Backbone interact. energy: -0.611
local terms energy: -284.236020
where:
bonds (distance) C4'-P energy: -51.394
bonds (distance) P-C4' energy: -49.514
flat angles C4'-P-C4' energy: -63.554
flat angles P-C4'-P energy: -40.687
tors. eta vs tors. theta energy: -79.087
Dist. restrs. and SS energy: 7.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -950.585116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.585116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.715346 (E_RNA)
where:
Base-Base interactions energy: -686.390
where: short stacking energy: -243.946
Base-Backbone interact. energy: -3.542
local terms energy: -269.783516
where:
bonds (distance) C4'-P energy: -40.745
bonds (distance) P-C4' energy: -56.208
flat angles C4'-P-C4' energy: -65.430
flat angles P-C4'-P energy: -36.909
tors. eta vs tors. theta energy: -70.491
Dist. restrs. and SS energy: 9.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -1301.602907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.602907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.077246 (E_RNA)
where:
Base-Base interactions energy: -908.745
where: short stacking energy: -374.839
Base-Backbone interact. energy: -0.659
local terms energy: -392.672808
where:
bonds (distance) C4'-P energy: -75.018
bonds (distance) P-C4' energy: -72.589
flat angles C4'-P-C4' energy: -77.789
flat angles P-C4'-P energy: -52.073
tors. eta vs tors. theta energy: -115.204
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: 2, replica: 8
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -1271.923244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.923244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.748607 (E_RNA)
where:
Base-Base interactions energy: -884.036
where: short stacking energy: -373.778
Base-Backbone interact. energy: 0.022
local terms energy: -389.645238
where:
bonds (distance) C4'-P energy: -72.549
bonds (distance) P-C4' energy: -65.672
flat angles C4'-P-C4' energy: -77.128
flat angles P-C4'-P energy: -57.325
tors. eta vs tors. theta energy: -116.971
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -1267.736262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.736262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.308155 (E_RNA)
where:
Base-Base interactions energy: -905.445
where: short stacking energy: -370.305
Base-Backbone interact. energy: -1.475
local terms energy: -361.388519
where:
bonds (distance) C4'-P energy: -53.292
bonds (distance) P-C4' energy: -62.079
flat angles C4'-P-C4' energy: -78.469
flat angles P-C4'-P energy: -55.159
tors. eta vs tors. theta energy: -112.389
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: 4, replica: 1
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -1245.457614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.457614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.798929 (E_RNA)
where:
Base-Base interactions energy: -873.325
where: short stacking energy: -355.323
Base-Backbone interact. energy: -0.804
local terms energy: -372.670317
where:
bonds (distance) C4'-P energy: -61.911
bonds (distance) P-C4' energy: -64.510
flat angles C4'-P-C4' energy: -76.732
flat angles P-C4'-P energy: -58.106
tors. eta vs tors. theta energy: -111.412
Dist. restrs. and SS energy: 1.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -1192.467632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.467632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.111748 (E_RNA)
where:
Base-Base interactions energy: -851.130
where: short stacking energy: -344.276
Base-Backbone interact. energy: -0.183
local terms energy: -341.798267
where:
bonds (distance) C4'-P energy: -63.986
bonds (distance) P-C4' energy: -51.094
flat angles C4'-P-C4' energy: -71.284
flat angles P-C4'-P energy: -49.565
tors. eta vs tors. theta energy: -105.869
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: 282
Temperature: 1.150000
Total energy: -1146.375470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.375470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.970873 (E_RNA)
where:
Base-Base interactions energy: -835.127
where: short stacking energy: -320.997
Base-Backbone interact. energy: -0.742
local terms energy: -313.101668
where:
bonds (distance) C4'-P energy: -45.678
bonds (distance) P-C4' energy: -61.101
flat angles C4'-P-C4' energy: -69.964
flat angles P-C4'-P energy: -48.305
tors. eta vs tors. theta energy: -88.053
Dist. restrs. and SS energy: 2.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -1089.428856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.428856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.810452 (E_RNA)
where:
Base-Base interactions energy: -819.532
where: short stacking energy: -309.592
Base-Backbone interact. energy: -2.075
local terms energy: -269.031432
where:
bonds (distance) C4'-P energy: -40.940
bonds (distance) P-C4' energy: -35.618
flat angles C4'-P-C4' energy: -67.649
flat angles P-C4'-P energy: -47.754
tors. eta vs tors. theta energy: -77.071
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -1094.867386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.867386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.624984 (E_RNA)
where:
Base-Base interactions energy: -788.704
where: short stacking energy: -320.577
Base-Backbone interact. energy: -1.518
local terms energy: -306.670053
where:
bonds (distance) C4'-P energy: -45.084
bonds (distance) P-C4' energy: -57.217
flat angles C4'-P-C4' energy: -70.537
flat angles P-C4'-P energy: -41.211
tors. eta vs tors. theta energy: -92.621
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -945.834362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.834362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.174501 (E_RNA)
where:
Base-Base interactions energy: -652.994
where: short stacking energy: -262.905
Base-Backbone interact. energy: -1.944
local terms energy: -299.236159
where:
bonds (distance) C4'-P energy: -61.768
bonds (distance) P-C4' energy: -60.508
flat angles C4'-P-C4' energy: -63.795
flat angles P-C4'-P energy: -40.779
tors. eta vs tors. theta energy: -72.386
Dist. restrs. and SS energy: 8.340 (S_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: -976.931723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.931723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.817657 (E_RNA)
where:
Base-Base interactions energy: -704.591
where: short stacking energy: -271.920
Base-Backbone interact. energy: -1.266
local terms energy: -274.960688
where:
bonds (distance) C4'-P energy: -50.357
bonds (distance) P-C4' energy: -33.635
flat angles C4'-P-C4' energy: -64.400
flat angles P-C4'-P energy: -49.566
tors. eta vs tors. theta energy: -77.002
Dist. restrs. and SS energy: 3.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -1311.321466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.321466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.853049 (E_RNA)
where:
Base-Base interactions energy: -920.145
where: short stacking energy: -388.909
Base-Backbone interact. energy: 0.902
local terms energy: -392.610330
where:
bonds (distance) C4'-P energy: -60.559
bonds (distance) P-C4' energy: -72.549
flat angles C4'-P-C4' energy: -82.297
flat angles P-C4'-P energy: -59.478
tors. eta vs tors. theta energy: -117.727
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: 283
Temperature: 0.950000
Total energy: -1271.290773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.290773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.112278 (E_RNA)
where:
Base-Base interactions energy: -894.649
where: short stacking energy: -363.983
Base-Backbone interact. energy: -1.368
local terms energy: -376.095496
where:
bonds (distance) C4'-P energy: -56.102
bonds (distance) P-C4' energy: -68.917
flat angles C4'-P-C4' energy: -81.103
flat angles P-C4'-P energy: -55.302
tors. eta vs tors. theta energy: -114.672
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: 3, replica: 8
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -1247.644200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.644200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.169528 (E_RNA)
where:
Base-Base interactions energy: -885.104
where: short stacking energy: -366.041
Base-Backbone interact. energy: -1.140
local terms energy: -361.925615
where:
bonds (distance) C4'-P energy: -56.441
bonds (distance) P-C4' energy: -66.601
flat angles C4'-P-C4' energy: -78.079
flat angles P-C4'-P energy: -46.183
tors. eta vs tors. theta energy: -114.622
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: 1
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -1262.337385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.337385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.299704 (E_RNA)
where:
Base-Base interactions energy: -892.171
where: short stacking energy: -364.803
Base-Backbone interact. energy: -1.106
local terms energy: -370.022813
where:
bonds (distance) C4'-P energy: -56.340
bonds (distance) P-C4' energy: -64.841
flat angles C4'-P-C4' energy: -78.605
flat angles P-C4'-P energy: -54.566
tors. eta vs tors. theta energy: -115.671
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: 5, replica: 5
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -1245.627921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.627921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.167850 (E_RNA)
where:
Base-Base interactions energy: -884.355
where: short stacking energy: -364.716
Base-Backbone interact. energy: -0.153
local terms energy: -361.659134
where:
bonds (distance) C4'-P energy: -57.440
bonds (distance) P-C4' energy: -62.172
flat angles C4'-P-C4' energy: -73.091
flat angles P-C4'-P energy: -52.285
tors. eta vs tors. theta energy: -116.671
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: 4
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -1115.155155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.155155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.635016 (E_RNA)
where:
Base-Base interactions energy: -805.251
where: short stacking energy: -316.298
Base-Backbone interact. energy: -1.713
local terms energy: -309.671817
where:
bonds (distance) C4'-P energy: -52.912
bonds (distance) P-C4' energy: -67.033
flat angles C4'-P-C4' energy: -56.740
flat angles P-C4'-P energy: -41.401
tors. eta vs tors. theta energy: -91.586
Dist. restrs. and SS energy: 1.480 (S_DIST_RNA)
chem. 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: -1104.143451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.143451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.488204 (E_RNA)
where:
Base-Base interactions energy: -783.772
where: short stacking energy: -328.195
Base-Backbone interact. energy: -0.381
local terms energy: -326.335322
where:
bonds (distance) C4'-P energy: -65.018
bonds (distance) P-C4' energy: -60.303
flat angles C4'-P-C4' energy: -63.968
flat angles P-C4'-P energy: -38.576
tors. eta vs tors. theta energy: -98.470
Dist. restrs. and SS energy: 6.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -1072.393605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.393605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.687190 (E_RNA)
where:
Base-Base interactions energy: -755.301
where: short stacking energy: -303.544
Base-Backbone interact. energy: -0.434
local terms energy: -318.951896
where:
bonds (distance) C4'-P energy: -54.902
bonds (distance) P-C4' energy: -57.088
flat angles C4'-P-C4' energy: -68.594
flat angles P-C4'-P energy: -41.346
tors. eta vs tors. theta energy: -97.022
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: 3
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -970.937637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.937637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.595869 (E_RNA)
where:
Base-Base interactions energy: -719.878
where: short stacking energy: -262.152
Base-Backbone interact. energy: -1.455
local terms energy: -252.263060
where:
bonds (distance) C4'-P energy: -53.232
bonds (distance) P-C4' energy: -36.707
flat angles C4'-P-C4' energy: -67.545
flat angles P-C4'-P energy: -26.431
tors. eta vs tors. theta energy: -68.348
Dist. restrs. and SS energy: 2.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -955.843456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.843456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.568698 (E_RNA)
where:
Base-Base interactions energy: -685.571
where: short stacking energy: -259.203
Base-Backbone interact. energy: -1.499
local terms energy: -280.499055
where:
bonds (distance) C4'-P energy: -54.147
bonds (distance) P-C4' energy: -71.849
flat angles C4'-P-C4' energy: -49.533
flat angles P-C4'-P energy: -34.533
tors. eta vs tors. theta energy: -70.437
Dist. restrs. and SS energy: 11.725 (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: 7
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -1304.492091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.492091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.365464 (E_RNA)
where:
Base-Base interactions energy: -903.761
where: short stacking energy: -379.201
Base-Backbone interact. energy: -1.081
local terms energy: -401.523755
where:
bonds (distance) C4'-P energy: -73.530
bonds (distance) P-C4' energy: -70.242
flat angles C4'-P-C4' energy: -79.577
flat angles P-C4'-P energy: -62.378
tors. eta vs tors. theta energy: -115.796
Dist. restrs. and SS energy: 1.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -1275.985353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.985353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.924172 (E_RNA)
where:
Base-Base interactions energy: -896.440
where: short stacking energy: -366.220
Base-Backbone interact. energy: 0.276
local terms energy: -380.759686
where:
bonds (distance) C4'-P energy: -69.924
bonds (distance) P-C4' energy: -65.124
flat angles C4'-P-C4' energy: -78.978
flat angles P-C4'-P energy: -46.063
tors. eta vs tors. theta energy: -120.671
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: 3, replica: 1
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -1267.566300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.566300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.077605 (E_RNA)
where:
Base-Base interactions energy: -895.713
where: short stacking energy: -366.325
Base-Backbone interact. energy: -0.742
local terms energy: -372.622704
where:
bonds (distance) C4'-P energy: -54.551
bonds (distance) P-C4' energy: -69.536
flat angles C4'-P-C4' energy: -78.387
flat angles P-C4'-P energy: -54.612
tors. eta vs tors. theta energy: -115.537
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: 4, replica: 8
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -1218.349408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.349408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.315188 (E_RNA)
where:
Base-Base interactions energy: -862.485
where: short stacking energy: -354.245
Base-Backbone interact. energy: -0.678
local terms energy: -356.152687
where:
bonds (distance) C4'-P energy: -63.652
bonds (distance) P-C4' energy: -65.280
flat angles C4'-P-C4' energy: -67.562
flat angles P-C4'-P energy: -49.092
tors. eta vs tors. theta energy: -110.568
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: 5, replica: 5
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -1224.003024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.003024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.752214 (E_RNA)
where:
Base-Base interactions energy: -876.741
where: short stacking energy: -342.659
Base-Backbone interact. energy: 3.167
local terms energy: -351.178061
where:
bonds (distance) C4'-P energy: -53.867
bonds (distance) P-C4' energy: -57.503
flat angles C4'-P-C4' energy: -71.324
flat angles P-C4'-P energy: -54.025
tors. eta vs tors. theta energy: -114.458
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: 6, replica: 4
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -1135.183445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.183445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.304849 (E_RNA)
where:
Base-Base interactions energy: -809.522
where: short stacking energy: -330.363
Base-Backbone interact. energy: 3.063
local terms energy: -329.845015
where:
bonds (distance) C4'-P energy: -49.414
bonds (distance) P-C4' energy: -69.833
flat angles C4'-P-C4' energy: -64.716
flat angles P-C4'-P energy: -47.163
tors. eta vs tors. theta energy: -98.719
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: 7, replica: 6
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -1118.227887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.227887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.507078 (E_RNA)
where:
Base-Base interactions energy: -792.341
where: short stacking energy: -317.591
Base-Backbone interact. energy: -0.852
local terms energy: -326.314034
where:
bonds (distance) C4'-P energy: -57.939
bonds (distance) P-C4' energy: -63.593
flat angles C4'-P-C4' energy: -69.553
flat angles P-C4'-P energy: -40.344
tors. eta vs tors. theta energy: -94.885
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: 8, replica: 9
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -1055.244338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.244338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.652992 (E_RNA)
where:
Base-Base interactions energy: -769.170
where: short stacking energy: -301.159
Base-Backbone interact. energy: 0.156
local terms energy: -291.639593
where:
bonds (distance) C4'-P energy: -52.815
bonds (distance) P-C4' energy: -62.175
flat angles C4'-P-C4' energy: -58.559
flat angles P-C4'-P energy: -32.577
tors. eta vs tors. theta energy: -85.514
Dist. restrs. and SS energy: 5.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -940.651131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.651131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.311677 (E_RNA)
where:
Base-Base interactions energy: -691.824
where: short stacking energy: -254.982
Base-Backbone interact. energy: -0.950
local terms energy: -252.537980
where:
bonds (distance) C4'-P energy: -51.510
bonds (distance) P-C4' energy: -40.319
flat angles C4'-P-C4' energy: -62.650
flat angles P-C4'-P energy: -37.957
tors. eta vs tors. theta energy: -60.102
Dist. restrs. and SS energy: 4.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -892.995534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.995534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.716436 (E_RNA)
where:
Base-Base interactions energy: -632.675
where: short stacking energy: -241.871
Base-Backbone interact. energy: -0.818
local terms energy: -269.223951
where:
bonds (distance) C4'-P energy: -57.827
bonds (distance) P-C4' energy: -38.596
flat angles C4'-P-C4' energy: -66.683
flat angles P-C4'-P energy: -42.192
tors. eta vs tors. theta energy: -63.926
Dist. restrs. and SS energy: 9.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -1292.890472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.890472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.537576 (E_RNA)
where:
Base-Base interactions energy: -927.858
where: short stacking energy: -374.264
Base-Backbone interact. energy: -0.724
local terms energy: -364.955968
where:
bonds (distance) C4'-P energy: -56.821
bonds (distance) P-C4' energy: -67.108
flat angles C4'-P-C4' energy: -72.092
flat angles P-C4'-P energy: -61.449
tors. eta vs tors. theta energy: -107.487
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: 2, replica: 2
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -1280.278906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.278906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.082808 (E_RNA)
where:
Base-Base interactions energy: -915.716
where: short stacking energy: -379.889
Base-Backbone interact. energy: 1.454
local terms energy: -366.820312
where:
bonds (distance) C4'-P energy: -52.550
bonds (distance) P-C4' energy: -71.403
flat angles C4'-P-C4' energy: -71.354
flat angles P-C4'-P energy: -56.771
tors. eta vs tors. theta energy: -114.742
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: 3, replica: 1
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -1258.089894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.089894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.465655 (E_RNA)
where:
Base-Base interactions energy: -894.083
where: short stacking energy: -366.622
Base-Backbone interact. energy: -0.627
local terms energy: -364.755499
where:
bonds (distance) C4'-P energy: -65.334
bonds (distance) P-C4' energy: -63.720
flat angles C4'-P-C4' energy: -70.756
flat angles P-C4'-P energy: -54.908
tors. eta vs tors. theta energy: -110.038
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: 4, replica: 5
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -1233.544021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.544021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.011297 (E_RNA)
where:
Base-Base interactions energy: -879.382
where: short stacking energy: -361.498
Base-Backbone interact. energy: 0.933
local terms energy: -355.561605
where:
bonds (distance) C4'-P energy: -57.741
bonds (distance) P-C4' energy: -58.971
flat angles C4'-P-C4' energy: -72.564
flat angles P-C4'-P energy: -49.999
tors. eta vs tors. theta energy: -116.286
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: 8
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -1196.715235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.715235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.673255 (E_RNA)
where:
Base-Base interactions energy: -858.302
where: short stacking energy: -344.099
Base-Backbone interact. energy: 1.211
local terms energy: -340.582850
where:
bonds (distance) C4'-P energy: -57.939
bonds (distance) P-C4' energy: -63.775
flat angles C4'-P-C4' energy: -67.048
flat angles P-C4'-P energy: -46.954
tors. eta vs tors. theta energy: -104.866
Dist. restrs. and SS energy: 0.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -1153.658188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.658188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.442539 (E_RNA)
where:
Base-Base interactions energy: -835.587
where: short stacking energy: -328.316
Base-Backbone interact. energy: -0.836
local terms energy: -318.018959
where:
bonds (distance) C4'-P energy: -53.578
bonds (distance) P-C4' energy: -52.011
flat angles C4'-P-C4' energy: -68.176
flat angles P-C4'-P energy: -49.312
tors. eta vs tors. theta energy: -94.943
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -1103.462872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.462872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.711061 (E_RNA)
where:
Base-Base interactions energy: -775.384
where: short stacking energy: -311.812
Base-Backbone interact. energy: -0.852
local terms energy: -328.474822
where:
bonds (distance) C4'-P energy: -57.823
bonds (distance) P-C4' energy: -70.304
flat angles C4'-P-C4' energy: -66.094
flat angles P-C4'-P energy: -47.632
tors. eta vs tors. theta energy: -86.621
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: 9
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -1086.845803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.845803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.826242 (E_RNA)
where:
Base-Base interactions energy: -770.571
where: short stacking energy: -311.807
Base-Backbone interact. energy: 1.166
local terms energy: -319.421240
where:
bonds (distance) C4'-P energy: -58.494
bonds (distance) P-C4' energy: -51.393
flat angles C4'-P-C4' energy: -65.075
flat angles P-C4'-P energy: -49.374
tors. eta vs tors. theta energy: -95.085
Dist. restrs. and SS energy: 1.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -968.548361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.548361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.043733 (E_RNA)
where:
Base-Base interactions energy: -677.104
where: short stacking energy: -274.035
Base-Backbone interact. energy: -0.059
local terms energy: -301.881037
where:
bonds (distance) C4'-P energy: -58.207
bonds (distance) P-C4' energy: -49.913
flat angles C4'-P-C4' energy: -73.830
flat angles P-C4'-P energy: -40.985
tors. eta vs tors. theta energy: -78.945
Dist. restrs. and SS energy: 10.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -910.123504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.123504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.573554 (E_RNA)
where:
Base-Base interactions energy: -652.666
where: short stacking energy: -262.812
Base-Backbone interact. energy: 4.377
local terms energy: -270.284994
where:
bonds (distance) C4'-P energy: -57.470
bonds (distance) P-C4' energy: -59.272
flat angles C4'-P-C4' energy: -54.712
flat angles P-C4'-P energy: -32.688
tors. eta vs tors. theta energy: -66.144
Dist. restrs. and SS energy: 8.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -1304.367191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.367191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.221346 (E_RNA)
where:
Base-Base interactions energy: -925.299
where: short stacking energy: -382.238
Base-Backbone interact. energy: -1.218
local terms energy: -379.705094
where:
bonds (distance) C4'-P energy: -69.842
bonds (distance) P-C4' energy: -66.155
flat angles C4'-P-C4' energy: -75.742
flat angles P-C4'-P energy: -52.627
tors. eta vs tors. theta energy: -115.339
Dist. restrs. and SS energy: 1.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -1269.791720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.791720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.590962 (E_RNA)
where:
Base-Base interactions energy: -883.989
where: short stacking energy: -362.770
Base-Backbone interact. energy: -2.003
local terms energy: -384.598876
where:
bonds (distance) C4'-P energy: -63.127
bonds (distance) P-C4' energy: -71.366
flat angles C4'-P-C4' energy: -76.905
flat angles P-C4'-P energy: -56.347
tors. eta vs tors. theta energy: -116.854
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -1255.461671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.461671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.480259 (E_RNA)
where:
Base-Base interactions energy: -894.631
where: short stacking energy: -363.019
Base-Backbone interact. energy: -0.369
local terms energy: -361.480326
where:
bonds (distance) C4'-P energy: -55.613
bonds (distance) P-C4' energy: -62.472
flat angles C4'-P-C4' energy: -73.075
flat angles P-C4'-P energy: -57.947
tors. eta vs tors. theta energy: -112.374
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: 4, replica: 5
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -1224.647652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.647652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.946197 (E_RNA)
where:
Base-Base interactions energy: -857.296
where: short stacking energy: -353.285
Base-Backbone interact. energy: 1.344
local terms energy: -369.993727
where:
bonds (distance) C4'-P energy: -58.878
bonds (distance) P-C4' energy: -67.656
flat angles C4'-P-C4' energy: -79.071
flat angles P-C4'-P energy: -53.785
tors. eta vs tors. theta energy: -110.604
Dist. restrs. and SS energy: 1.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -1203.393187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.393187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.798805 (E_RNA)
where:
Base-Base interactions energy: -835.605
where: short stacking energy: -338.606
Base-Backbone interact. energy: -1.147
local terms energy: -368.046620
where:
bonds (distance) C4'-P energy: -61.984
bonds (distance) P-C4' energy: -68.671
flat angles C4'-P-C4' energy: -74.684
flat angles P-C4'-P energy: -53.503
tors. eta vs tors. theta energy: -109.205
Dist. restrs. and SS energy: 1.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -1135.794625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.794625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.895267 (E_RNA)
where:
Base-Base interactions energy: -801.896
where: short stacking energy: -311.795
Base-Backbone interact. energy: -2.266
local terms energy: -332.733130
where:
bonds (distance) C4'-P energy: -56.284
bonds (distance) P-C4' energy: -70.082
flat angles C4'-P-C4' energy: -63.402
flat angles P-C4'-P energy: -52.048
tors. eta vs tors. theta energy: -90.917
Dist. restrs. and SS energy: 1.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -1092.117147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.117147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.854401 (E_RNA)
where:
Base-Base interactions energy: -785.304
where: short stacking energy: -303.807
Base-Backbone interact. energy: -0.883
local terms energy: -306.667137
where:
bonds (distance) C4'-P energy: -46.405
bonds (distance) P-C4' energy: -58.710
flat angles C4'-P-C4' energy: -66.313
flat angles P-C4'-P energy: -45.327
tors. eta vs tors. theta energy: -89.913
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: 9
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -1092.050110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.050110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.836663 (E_RNA)
where:
Base-Base interactions energy: -771.177
where: short stacking energy: -307.491
Base-Backbone interact. energy: -1.304
local terms energy: -320.355651
where:
bonds (distance) C4'-P energy: -49.781
bonds (distance) P-C4' energy: -48.392
flat angles C4'-P-C4' energy: -69.775
flat angles P-C4'-P energy: -61.071
tors. eta vs tors. theta energy: -91.336
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: 9, replica: 10
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -1046.936343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.936343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.896257 (E_RNA)
where:
Base-Base interactions energy: -759.582
where: short stacking energy: -306.626
Base-Backbone interact. energy: -1.210
local terms energy: -288.104494
where:
bonds (distance) C4'-P energy: -52.155
bonds (distance) P-C4' energy: -50.092
flat angles C4'-P-C4' energy: -62.558
flat angles P-C4'-P energy: -36.133
tors. eta vs tors. theta energy: -87.166
Dist. restrs. and SS energy: 1.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -916.488915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.488915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.728227 (E_RNA)
where:
Base-Base interactions energy: -664.867
where: short stacking energy: -244.985
Base-Backbone interact. energy: -0.873
local terms energy: -256.988767
where:
bonds (distance) C4'-P energy: -50.739
bonds (distance) P-C4' energy: -47.534
flat angles C4'-P-C4' energy: -55.985
flat angles P-C4'-P energy: -39.918
tors. eta vs tors. theta energy: -62.813
Dist. restrs. and SS energy: 6.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -1290.196496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.196496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.718858 (E_RNA)
where:
Base-Base interactions energy: -902.493
where: short stacking energy: -376.194
Base-Backbone interact. energy: -0.189
local terms energy: -389.036883
where:
bonds (distance) C4'-P energy: -69.970
bonds (distance) P-C4' energy: -70.417
flat angles C4'-P-C4' energy: -77.602
flat angles P-C4'-P energy: -51.894
tors. eta vs tors. theta energy: -119.153
Dist. restrs. and SS energy: 1.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -1285.452966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.452966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.591431 (E_RNA)
where:
Base-Base interactions energy: -908.957
where: short stacking energy: -374.570
Base-Backbone interact. energy: -0.660
local terms energy: -376.974274
where:
bonds (distance) C4'-P energy: -73.810
bonds (distance) P-C4' energy: -58.985
flat angles C4'-P-C4' energy: -73.107
flat angles P-C4'-P energy: -51.470
tors. eta vs tors. theta energy: -119.602
Dist. restrs. and SS energy: 1.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -1259.006274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.006274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.750991 (E_RNA)
where:
Base-Base interactions energy: -889.893
where: short stacking energy: -357.023
Base-Backbone interact. energy: -0.030
local terms energy: -369.828406
where:
bonds (distance) C4'-P energy: -66.805
bonds (distance) P-C4' energy: -53.571
flat angles C4'-P-C4' energy: -81.323
flat angles P-C4'-P energy: -57.143
tors. eta vs tors. theta energy: -110.986
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: 4, replica: 8
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -1231.040942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.040942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.802859 (E_RNA)
where:
Base-Base interactions energy: -873.488
where: short stacking energy: -349.944
Base-Backbone interact. energy: -0.979
local terms energy: -357.335678
where:
bonds (distance) C4'-P energy: -72.914
bonds (distance) P-C4' energy: -66.239
flat angles C4'-P-C4' energy: -74.700
flat angles P-C4'-P energy: -36.780
tors. eta vs tors. theta energy: -106.703
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: 5, replica: 5
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -1203.110769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.110769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.665025 (E_RNA)
where:
Base-Base interactions energy: -858.522
where: short stacking energy: -345.680
Base-Backbone interact. energy: 0.082
local terms energy: -346.225274
where:
bonds (distance) C4'-P energy: -67.790
bonds (distance) P-C4' energy: -51.661
flat angles C4'-P-C4' energy: -67.356
flat angles P-C4'-P energy: -50.242
tors. eta vs tors. theta energy: -109.177
Dist. restrs. and SS energy: 1.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -1141.923398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.923398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.938652 (E_RNA)
where:
Base-Base interactions energy: -811.982
where: short stacking energy: -306.559
Base-Backbone interact. energy: -0.142
local terms energy: -331.520769
where:
bonds (distance) C4'-P energy: -61.063
bonds (distance) P-C4' energy: -62.417
flat angles C4'-P-C4' energy: -70.876
flat angles P-C4'-P energy: -56.424
tors. eta vs tors. theta energy: -80.740
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -1106.720827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.720827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.901590 (E_RNA)
where:
Base-Base interactions energy: -781.950
where: short stacking energy: -323.413
Base-Backbone interact. energy: 8.121
local terms energy: -334.071911
where:
bonds (distance) C4'-P energy: -70.572
bonds (distance) P-C4' energy: -55.359
flat angles C4'-P-C4' energy: -65.749
flat angles P-C4'-P energy: -48.003
tors. eta vs tors. theta energy: -94.389
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: 8, replica: 10
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -1054.919333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.919333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.105904 (E_RNA)
where:
Base-Base interactions energy: -772.914
where: short stacking energy: -315.004
Base-Backbone interact. energy: 1.170
local terms energy: -285.361993
where:
bonds (distance) C4'-P energy: -47.363
bonds (distance) P-C4' energy: -45.944
flat angles C4'-P-C4' energy: -56.801
flat angles P-C4'-P energy: -46.555
tors. eta vs tors. theta energy: -88.699
Dist. restrs. and SS energy: 2.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -1062.478372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.478372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.857668 (E_RNA)
where:
Base-Base interactions energy: -765.407
where: short stacking energy: -311.282
Base-Backbone interact. energy: -1.317
local terms energy: -297.134013
where:
bonds (distance) C4'-P energy: -61.900
bonds (distance) P-C4' energy: -39.914
flat angles C4'-P-C4' energy: -66.610
flat angles P-C4'-P energy: -40.358
tors. eta vs tors. theta energy: -88.352
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: 3
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -894.607604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.607604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.813175 (E_RNA)
where:
Base-Base interactions energy: -660.325
where: short stacking energy: -268.189
Base-Backbone interact. energy: 2.812
local terms energy: -246.301056
where:
bonds (distance) C4'-P energy: -43.808
bonds (distance) P-C4' energy: -44.791
flat angles C4'-P-C4' energy: -57.111
flat angles P-C4'-P energy: -33.209
tors. eta vs tors. theta energy: -67.382
Dist. restrs. and SS energy: 9.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -1302.783473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.783473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.290687 (E_RNA)
where:
Base-Base interactions energy: -933.025
where: short stacking energy: -374.979
Base-Backbone interact. energy: -0.544
local terms energy: -369.722150
where:
bonds (distance) C4'-P energy: -63.628
bonds (distance) P-C4' energy: -61.006
flat angles C4'-P-C4' energy: -75.375
flat angles P-C4'-P energy: -56.171
tors. eta vs tors. theta energy: -113.542
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -1276.348441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.348441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.290672 (E_RNA)
where:
Base-Base interactions energy: -903.982
where: short stacking energy: -365.096
Base-Backbone interact. energy: -0.434
local terms energy: -372.874644
where:
bonds (distance) C4'-P energy: -56.572
bonds (distance) P-C4' energy: -70.283
flat angles C4'-P-C4' energy: -80.857
flat angles P-C4'-P energy: -52.995
tors. eta vs tors. theta energy: -112.168
Dist. restrs. and SS energy: 0.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -1270.480273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.480273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.090737 (E_RNA)
where:
Base-Base interactions energy: -893.629
where: short stacking energy: -355.970
Base-Backbone interact. energy: -0.517
local terms energy: -376.944732
where:
bonds (distance) C4'-P energy: -66.141
bonds (distance) P-C4' energy: -63.296
flat angles C4'-P-C4' energy: -76.645
flat angles P-C4'-P energy: -62.750
tors. eta vs tors. theta energy: -108.112
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -1220.669516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.669516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.586331 (E_RNA)
where:
Base-Base interactions energy: -862.006
where: short stacking energy: -352.222
Base-Backbone interact. energy: -1.314
local terms energy: -358.266768
where:
bonds (distance) C4'-P energy: -55.686
bonds (distance) P-C4' energy: -62.066
flat angles C4'-P-C4' energy: -76.503
flat angles P-C4'-P energy: -53.213
tors. eta vs tors. theta energy: -110.799
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: 5, replica: 5
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -1187.437703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.437703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.577311 (E_RNA)
where:
Base-Base interactions energy: -827.398
where: short stacking energy: -329.921
Base-Backbone interact. energy: -0.534
local terms energy: -360.645565
where:
bonds (distance) C4'-P energy: -65.524
bonds (distance) P-C4' energy: -72.527
flat angles C4'-P-C4' energy: -73.802
flat angles P-C4'-P energy: -48.058
tors. eta vs tors. theta energy: -100.734
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: 6, replica: 4
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -1123.881011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.881011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.763778 (E_RNA)
where:
Base-Base interactions energy: -818.617
where: short stacking energy: -316.674
Base-Backbone interact. energy: -2.710
local terms energy: -304.436866
where:
bonds (distance) C4'-P energy: -47.116
bonds (distance) P-C4' energy: -48.069
flat angles C4'-P-C4' energy: -77.453
flat angles P-C4'-P energy: -42.045
tors. eta vs tors. theta energy: -89.754
Dist. restrs. and SS energy: 1.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 288
Temperature: 1.200000
Total energy: -1101.716320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.716320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.007217 (E_RNA)
where:
Base-Base interactions energy: -786.627
where: short stacking energy: -310.465
Base-Backbone interact. energy: 6.627
local terms energy: -324.006820
where:
bonds (distance) C4'-P energy: -56.836
bonds (distance) P-C4' energy: -55.483
flat angles C4'-P-C4' energy: -75.531
flat angles P-C4'-P energy: -42.025
tors. eta vs tors. theta energy: -94.133
Dist. restrs. and SS energy: 2.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -1050.215974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.215974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.974775 (E_RNA)
where:
Base-Base interactions energy: -756.586
where: short stacking energy: -280.350
Base-Backbone interact. energy: 1.690
local terms energy: -297.079437
where:
bonds (distance) C4'-P energy: -58.906
bonds (distance) P-C4' energy: -54.165
flat angles C4'-P-C4' energy: -62.941
flat angles P-C4'-P energy: -43.826
tors. eta vs tors. theta energy: -77.242
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: 9, replica: 9
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -1070.101207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.101207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.277376 (E_RNA)
where:
Base-Base interactions energy: -778.432
where: short stacking energy: -294.467
Base-Backbone interact. energy: 0.360
local terms energy: -293.205975
where:
bonds (distance) C4'-P energy: -46.806
bonds (distance) P-C4' energy: -47.281
flat angles C4'-P-C4' energy: -68.347
flat angles P-C4'-P energy: -41.525
tors. eta vs tors. theta energy: -89.248
Dist. restrs. and SS energy: 1.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -903.064310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.064310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.045324 (E_RNA)
where:
Base-Base interactions energy: -656.374
where: short stacking energy: -249.114
Base-Backbone interact. energy: -0.889
local terms energy: -250.782621
where:
bonds (distance) C4'-P energy: -49.835
bonds (distance) P-C4' energy: -56.755
flat angles C4'-P-C4' energy: -54.155
flat angles P-C4'-P energy: -26.062
tors. eta vs tors. theta energy: -63.976
Dist. restrs. and SS energy: 4.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -1296.650002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.650002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.279268 (E_RNA)
where:
Base-Base interactions energy: -902.399
where: short stacking energy: -368.014
Base-Backbone interact. energy: 1.541
local terms energy: -396.421802
where:
bonds (distance) C4'-P energy: -61.955
bonds (distance) P-C4' energy: -76.738
flat angles C4'-P-C4' energy: -81.673
flat angles P-C4'-P energy: -57.490
tors. eta vs tors. theta energy: -118.565
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: 2, replica: 2
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -1285.536297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.536297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.540061 (E_RNA)
where:
Base-Base interactions energy: -913.196
where: short stacking energy: -379.476
Base-Backbone interact. energy: -0.559
local terms energy: -372.784470
where:
bonds (distance) C4'-P energy: -63.245
bonds (distance) P-C4' energy: -63.601
flat angles C4'-P-C4' energy: -76.846
flat angles P-C4'-P energy: -52.317
tors. eta vs tors. theta energy: -116.775
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: 3, replica: 7
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -1237.232138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.232138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.006638 (E_RNA)
where:
Base-Base interactions energy: -871.082
where: short stacking energy: -358.144
Base-Backbone interact. energy: -1.099
local terms energy: -365.825641
where:
bonds (distance) C4'-P energy: -75.541
bonds (distance) P-C4' energy: -56.165
flat angles C4'-P-C4' energy: -74.144
flat angles P-C4'-P energy: -49.514
tors. eta vs tors. theta energy: -110.462
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: 4, replica: 8
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -1232.836021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.836021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.646484 (E_RNA)
where:
Base-Base interactions energy: -860.053
where: short stacking energy: -343.482
Base-Backbone interact. energy: -0.353
local terms energy: -373.240396
where:
bonds (distance) C4'-P energy: -55.783
bonds (distance) P-C4' energy: -69.884
flat angles C4'-P-C4' energy: -78.463
flat angles P-C4'-P energy: -57.808
tors. eta vs tors. theta energy: -111.302
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -1208.813043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.813043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.347662 (E_RNA)
where:
Base-Base interactions energy: -866.789
where: short stacking energy: -346.156
Base-Backbone interact. energy: -1.195
local terms energy: -341.362982
where:
bonds (distance) C4'-P energy: -55.500
bonds (distance) P-C4' energy: -60.642
flat angles C4'-P-C4' energy: -64.800
flat angles P-C4'-P energy: -49.650
tors. eta vs tors. theta energy: -110.772
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -1109.977650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.977650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.171956 (E_RNA)
where:
Base-Base interactions energy: -786.886
where: short stacking energy: -319.030
Base-Backbone interact. energy: -0.989
local terms energy: -323.781352
where:
bonds (distance) C4'-P energy: -65.746
bonds (distance) P-C4' energy: -62.794
flat angles C4'-P-C4' energy: -57.306
flat angles P-C4'-P energy: -45.825
tors. eta vs tors. theta energy: -92.111
Dist. restrs. and SS energy: 1.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -1104.565233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.565233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.734746 (E_RNA)
where:
Base-Base interactions energy: -781.612
where: short stacking energy: -318.928
Base-Backbone interact. energy: -1.000
local terms energy: -323.344357
where:
bonds (distance) C4'-P energy: -59.929
bonds (distance) P-C4' energy: -58.993
flat angles C4'-P-C4' energy: -66.401
flat angles P-C4'-P energy: -40.716
tors. eta vs tors. theta energy: -97.306
Dist. restrs. and SS energy: 1.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -1086.989147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.989147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.785735 (E_RNA)
where:
Base-Base interactions energy: -772.099
where: short stacking energy: -306.971
Base-Backbone interact. energy: 0.087
local terms energy: -315.773847
where:
bonds (distance) C4'-P energy: -57.037
bonds (distance) P-C4' energy: -59.112
flat angles C4'-P-C4' energy: -68.676
flat angles P-C4'-P energy: -43.615
tors. eta vs tors. theta energy: -87.334
Dist. restrs. and SS energy: 0.797 (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: 10
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -1026.858638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.858638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.019442 (E_RNA)
where:
Base-Base interactions energy: -751.803
where: short stacking energy: -296.779
Base-Backbone interact. energy: 1.206
local terms energy: -284.421925
where:
bonds (distance) C4'-P energy: -52.576
bonds (distance) P-C4' energy: -44.801
flat angles C4'-P-C4' energy: -60.252
flat angles P-C4'-P energy: -48.001
tors. eta vs tors. theta energy: -78.793
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: 10, replica: 3
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -905.133036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.133036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.842334 (E_RNA)
where:
Base-Base interactions energy: -654.324
where: short stacking energy: -254.360
Base-Backbone interact. energy: -1.432
local terms energy: -260.085859
where:
bonds (distance) C4'-P energy: -42.984
bonds (distance) P-C4' energy: -57.124
flat angles C4'-P-C4' energy: -47.939
flat angles P-C4'-P energy: -45.703
tors. eta vs tors. theta energy: -66.337
Dist. restrs. and SS energy: 10.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -1310.750760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.750760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.329065 (E_RNA)
where:
Base-Base interactions energy: -934.811
where: short stacking energy: -395.559
Base-Backbone interact. energy: -0.141
local terms energy: -376.376960
where:
bonds (distance) C4'-P energy: -60.934
bonds (distance) P-C4' energy: -61.920
flat angles C4'-P-C4' energy: -77.561
flat angles P-C4'-P energy: -56.319
tors. eta vs tors. theta energy: -119.644
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: 2, replica: 2
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -1282.447473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.447473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.022230 (E_RNA)
where:
Base-Base interactions energy: -911.202
where: short stacking energy: -382.128
Base-Backbone interact. energy: 0.201
local terms energy: -372.021126
where:
bonds (distance) C4'-P energy: -61.401
bonds (distance) P-C4' energy: -62.207
flat angles C4'-P-C4' energy: -70.440
flat angles P-C4'-P energy: -61.477
tors. eta vs tors. theta energy: -116.496
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: 3, replica: 8
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -1241.019669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.019669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.710643 (E_RNA)
where:
Base-Base interactions energy: -859.598
where: short stacking energy: -356.269
Base-Backbone interact. energy: -1.904
local terms energy: -380.563173
where:
bonds (distance) C4'-P energy: -62.481
bonds (distance) P-C4' energy: -73.266
flat angles C4'-P-C4' energy: -75.051
flat angles P-C4'-P energy: -54.605
tors. eta vs tors. theta energy: -115.161
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -1236.756224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.756224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.532760 (E_RNA)
where:
Base-Base interactions energy: -879.824
where: short stacking energy: -365.651
Base-Backbone interact. energy: -0.898
local terms energy: -358.810308
where:
bonds (distance) C4'-P energy: -53.440
bonds (distance) P-C4' energy: -69.085
flat angles C4'-P-C4' energy: -75.206
flat angles P-C4'-P energy: -52.885
tors. eta vs tors. theta energy: -108.195
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: 5, replica: 5
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -1188.942100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.942100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.618380 (E_RNA)
where:
Base-Base interactions energy: -852.518
where: short stacking energy: -345.541
Base-Backbone interact. energy: -0.296
local terms energy: -339.804620
where:
bonds (distance) C4'-P energy: -61.116
bonds (distance) P-C4' energy: -58.991
flat angles C4'-P-C4' energy: -68.931
flat angles P-C4'-P energy: -48.148
tors. eta vs tors. theta energy: -102.620
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: 6, replica: 4
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -1134.208986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.208986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.265686 (E_RNA)
where:
Base-Base interactions energy: -832.001
where: short stacking energy: -335.785
Base-Backbone interact. energy: -0.549
local terms energy: -302.716415
where:
bonds (distance) C4'-P energy: -55.077
bonds (distance) P-C4' energy: -60.882
flat angles C4'-P-C4' energy: -55.428
flat angles P-C4'-P energy: -34.405
tors. eta vs tors. theta energy: -96.924
Dist. restrs. and SS energy: 1.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -1120.959590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.959590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.202394 (E_RNA)
where:
Base-Base interactions energy: -800.292
where: short stacking energy: -326.649
Base-Backbone interact. energy: -0.440
local terms energy: -321.470489
where:
bonds (distance) C4'-P energy: -47.541
bonds (distance) P-C4' energy: -61.380
flat angles C4'-P-C4' energy: -67.702
flat angles P-C4'-P energy: -46.690
tors. eta vs tors. theta energy: -98.157
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: 8, replica: 6
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -1074.506857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.506857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.050920 (E_RNA)
where:
Base-Base interactions energy: -780.142
where: short stacking energy: -310.739
Base-Backbone interact. energy: 5.775
local terms energy: -301.684725
where:
bonds (distance) C4'-P energy: -52.255
bonds (distance) P-C4' energy: -57.021
flat angles C4'-P-C4' energy: -66.134
flat angles P-C4'-P energy: -38.975
tors. eta vs tors. theta energy: -87.300
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: 9, replica: 10
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -1026.224916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.224916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.344209 (E_RNA)
where:
Base-Base interactions energy: -744.753
where: short stacking energy: -289.127
Base-Backbone interact. energy: -1.205
local terms energy: -282.385473
where:
bonds (distance) C4'-P energy: -54.921
bonds (distance) P-C4' energy: -47.000
flat angles C4'-P-C4' energy: -57.832
flat angles P-C4'-P energy: -37.469
tors. eta vs tors. theta energy: -85.164
Dist. restrs. and SS energy: 2.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -933.894125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.894125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.370669 (E_RNA)
where:
Base-Base interactions energy: -686.666
where: short stacking energy: -260.165
Base-Backbone interact. energy: -2.106
local terms energy: -253.598478
where:
bonds (distance) C4'-P energy: -47.069
bonds (distance) P-C4' energy: -51.282
flat angles C4'-P-C4' energy: -52.012
flat angles P-C4'-P energy: -29.192
tors. eta vs tors. theta energy: -74.042
Dist. restrs. and SS energy: 8.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -1315.056270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.056270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.596060 (E_RNA)
where:
Base-Base interactions energy: -923.373
where: short stacking energy: -376.090
Base-Backbone interact. energy: -0.564
local terms energy: -391.659301
where:
bonds (distance) C4'-P energy: -60.059
bonds (distance) P-C4' energy: -71.936
flat angles C4'-P-C4' energy: -85.232
flat angles P-C4'-P energy: -55.233
tors. eta vs tors. theta energy: -119.199
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: 2, replica: 8
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -1262.912378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.912378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.096861 (E_RNA)
where:
Base-Base interactions energy: -889.584
where: short stacking energy: -372.608
Base-Backbone interact. energy: 1.134
local terms energy: -374.647407
where:
bonds (distance) C4'-P energy: -62.362
bonds (distance) P-C4' energy: -67.957
flat angles C4'-P-C4' energy: -70.810
flat angles P-C4'-P energy: -60.552
tors. eta vs tors. theta energy: -112.967
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: 3, replica: 2
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -1236.545033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.545033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.611481 (E_RNA)
where:
Base-Base interactions energy: -869.166
where: short stacking energy: -351.673
Base-Backbone interact. energy: -0.673
local terms energy: -369.771807
where:
bonds (distance) C4'-P energy: -60.429
bonds (distance) P-C4' energy: -71.562
flat angles C4'-P-C4' energy: -69.306
flat angles P-C4'-P energy: -57.534
tors. eta vs tors. theta energy: -110.942
Dist. restrs. and SS energy: 3.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -1231.370477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.370477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.248832 (E_RNA)
where:
Base-Base interactions energy: -884.705
where: short stacking energy: -365.990
Base-Backbone interact. energy: -0.507
local terms energy: -347.036610
where:
bonds (distance) C4'-P energy: -63.184
bonds (distance) P-C4' energy: -46.739
flat angles C4'-P-C4' energy: -77.446
flat angles P-C4'-P energy: -53.064
tors. eta vs tors. theta energy: -106.603
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: 5, replica: 5
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -1175.927894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.927894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.079912 (E_RNA)
where:
Base-Base interactions energy: -842.459
where: short stacking energy: -337.748
Base-Backbone interact. energy: -0.314
local terms energy: -334.306950
where:
bonds (distance) C4'-P energy: -61.615
bonds (distance) P-C4' energy: -61.238
flat angles C4'-P-C4' energy: -62.818
flat angles P-C4'-P energy: -40.628
tors. eta vs tors. theta energy: -108.008
Dist. restrs. and SS energy: 1.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -1130.032091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.032091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.385948 (E_RNA)
where:
Base-Base interactions energy: -796.994
where: short stacking energy: -316.411
Base-Backbone interact. energy: -0.983
local terms energy: -333.409455
where:
bonds (distance) C4'-P energy: -58.307
bonds (distance) P-C4' energy: -70.344
flat angles C4'-P-C4' energy: -69.057
flat angles P-C4'-P energy: -50.053
tors. eta vs tors. theta energy: -85.649
Dist. restrs. and SS energy: 1.354 (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: 4
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -1121.431457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.431457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.079019 (E_RNA)
where:
Base-Base interactions energy: -810.109
where: short stacking energy: -323.891
Base-Backbone interact. energy: -0.961
local terms energy: -312.008930
where:
bonds (distance) C4'-P energy: -57.832
bonds (distance) P-C4' energy: -48.971
flat angles C4'-P-C4' energy: -65.865
flat angles P-C4'-P energy: -46.452
tors. eta vs tors. theta energy: -92.889
Dist. restrs. and SS energy: 1.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -1087.978752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.978752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.777331 (E_RNA)
where:
Base-Base interactions energy: -754.249
where: short stacking energy: -286.082
Base-Backbone interact. energy: -2.489
local terms energy: -333.834519
where:
bonds (distance) C4'-P energy: -46.383
bonds (distance) P-C4' energy: -60.255
flat angles C4'-P-C4' energy: -81.322
flat angles P-C4'-P energy: -56.553
tors. eta vs tors. theta energy: -89.322
Dist. restrs. and SS energy: 1.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -1036.697205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.697205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.768085 (E_RNA)
where:
Base-Base interactions energy: -745.450
where: short stacking energy: -280.556
Base-Backbone interact. energy: 0.513
local terms energy: -292.830587
where:
bonds (distance) C4'-P energy: -65.562
bonds (distance) P-C4' energy: -41.567
flat angles C4'-P-C4' energy: -68.336
flat angles P-C4'-P energy: -36.422
tors. eta vs tors. theta energy: -80.944
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: 10, replica: 3
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -928.646336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.646336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.667463 (E_RNA)
where:
Base-Base interactions energy: -667.972
where: short stacking energy: -254.941
Base-Backbone interact. energy: -1.262
local terms energy: -271.434145
where:
bonds (distance) C4'-P energy: -51.484
bonds (distance) P-C4' energy: -50.137
flat angles C4'-P-C4' energy: -56.030
flat angles P-C4'-P energy: -45.657
tors. eta vs tors. theta energy: -68.126
Dist. restrs. and SS energy: 12.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -1324.214726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.214726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.020042 (E_RNA)
where:
Base-Base interactions energy: -935.759
where: short stacking energy: -393.423
Base-Backbone interact. energy: -0.898
local terms energy: -388.363114
where:
bonds (distance) C4'-P energy: -67.022
bonds (distance) P-C4' energy: -68.963
flat angles C4'-P-C4' energy: -80.823
flat angles P-C4'-P energy: -48.508
tors. eta vs tors. theta energy: -123.048
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -1273.861733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.861733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.338086 (E_RNA)
where:
Base-Base interactions energy: -889.782
where: short stacking energy: -380.003
Base-Backbone interact. energy: -0.889
local terms energy: -383.667707
where:
bonds (distance) C4'-P energy: -61.054
bonds (distance) P-C4' energy: -63.704
flat angles C4'-P-C4' energy: -81.200
flat angles P-C4'-P energy: -61.586
tors. eta vs tors. theta energy: -116.124
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: 3, replica: 2
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -1238.959636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.959636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.003323 (E_RNA)
where:
Base-Base interactions energy: -887.706
where: short stacking energy: -362.377
Base-Backbone interact. energy: -0.947
local terms energy: -351.349988
where:
bonds (distance) C4'-P energy: -57.991
bonds (distance) P-C4' energy: -59.634
flat angles C4'-P-C4' energy: -73.635
flat angles P-C4'-P energy: -52.691
tors. eta vs tors. theta energy: -107.399
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: 4, replica: 7
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -1246.567264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.567264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.238150 (E_RNA)
where:
Base-Base interactions energy: -883.334
where: short stacking energy: -366.878
Base-Backbone interact. energy: -2.280
local terms energy: -361.624409
where:
bonds (distance) C4'-P energy: -61.303
bonds (distance) P-C4' energy: -59.794
flat angles C4'-P-C4' energy: -77.722
flat angles P-C4'-P energy: -51.274
tors. eta vs tors. theta energy: -111.532
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -1164.858330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.858330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.589192 (E_RNA)
where:
Base-Base interactions energy: -811.296
where: short stacking energy: -330.174
Base-Backbone interact. energy: 0.932
local terms energy: -356.224656
where:
bonds (distance) C4'-P energy: -60.376
bonds (distance) P-C4' energy: -63.531
flat angles C4'-P-C4' energy: -74.252
flat angles P-C4'-P energy: -56.155
tors. eta vs tors. theta energy: -101.912
Dist. restrs. and SS energy: 1.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -1154.503110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.503110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.784619 (E_RNA)
where:
Base-Base interactions energy: -809.283
where: short stacking energy: -323.552
Base-Backbone interact. energy: 0.117
local terms energy: -347.618843
where:
bonds (distance) C4'-P energy: -61.813
bonds (distance) P-C4' energy: -56.692
flat angles C4'-P-C4' energy: -72.831
flat angles P-C4'-P energy: -54.969
tors. eta vs tors. theta energy: -101.314
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: 7, replica: 4
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -1098.513928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.513928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.952529 (E_RNA)
where:
Base-Base interactions energy: -817.001
where: short stacking energy: -326.917
Base-Backbone interact. energy: 1.765
local terms energy: -284.716815
where:
bonds (distance) C4'-P energy: -46.618
bonds (distance) P-C4' energy: -58.187
flat angles C4'-P-C4' energy: -56.427
flat angles P-C4'-P energy: -31.372
tors. eta vs tors. theta energy: -92.114
Dist. restrs. and SS energy: 1.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -1077.948571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.948571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.326628 (E_RNA)
where:
Base-Base interactions energy: -777.330
where: short stacking energy: -302.952
Base-Backbone interact. energy: -1.200
local terms energy: -301.107008
where:
bonds (distance) C4'-P energy: -60.962
bonds (distance) P-C4' energy: -59.455
flat angles C4'-P-C4' energy: -47.288
flat angles P-C4'-P energy: -42.297
tors. eta vs tors. theta energy: -91.105
Dist. restrs. and SS energy: 1.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -1006.960836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.960836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.302170 (E_RNA)
where:
Base-Base interactions energy: -726.887
where: short stacking energy: -262.339
Base-Backbone interact. energy: -0.432
local terms energy: -281.983702
where:
bonds (distance) C4'-P energy: -49.891
bonds (distance) P-C4' energy: -55.987
flat angles C4'-P-C4' energy: -61.191
flat angles P-C4'-P energy: -37.697
tors. eta vs tors. theta energy: -77.217
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: 10, replica: 3
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -965.361740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.361740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.079037 (E_RNA)
where:
Base-Base interactions energy: -694.857
where: short stacking energy: -268.635
Base-Backbone interact. energy: -0.660
local terms energy: -273.561910
where:
bonds (distance) C4'-P energy: -42.934
bonds (distance) P-C4' energy: -53.661
flat angles C4'-P-C4' energy: -61.067
flat angles P-C4'-P energy: -38.820
tors. eta vs tors. theta energy: -77.079
Dist. restrs. and SS energy: 3.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -1319.142220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.142220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.817527 (E_RNA)
where:
Base-Base interactions energy: -921.813
where: short stacking energy: -384.996
Base-Backbone interact. energy: -0.569
local terms energy: -397.435441
where:
bonds (distance) C4'-P energy: -73.585
bonds (distance) P-C4' energy: -68.531
flat angles C4'-P-C4' energy: -78.946
flat angles P-C4'-P energy: -55.965
tors. eta vs tors. theta energy: -120.409
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: 2, replica: 8
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -1289.272854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.272854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.256848 (E_RNA)
where:
Base-Base interactions energy: -914.460
where: short stacking energy: -399.482
Base-Backbone interact. energy: 0.474
local terms energy: -376.271197
where:
bonds (distance) C4'-P energy: -56.133
bonds (distance) P-C4' energy: -68.921
flat angles C4'-P-C4' energy: -78.703
flat angles P-C4'-P energy: -54.059
tors. eta vs tors. theta energy: -118.455
Dist. restrs. and SS energy: 0.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -1239.858811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.858811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.308753 (E_RNA)
where:
Base-Base interactions energy: -876.540
where: short stacking energy: -351.420
Base-Backbone interact. energy: -0.654
local terms energy: -363.114226
where:
bonds (distance) C4'-P energy: -61.694
bonds (distance) P-C4' energy: -63.824
flat angles C4'-P-C4' energy: -78.595
flat angles P-C4'-P energy: -49.519
tors. eta vs tors. theta energy: -109.482
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: 7
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -1254.355469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.355469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.161848 (E_RNA)
where:
Base-Base interactions energy: -885.006
where: short stacking energy: -366.868
Base-Backbone interact. energy: 0.533
local terms energy: -370.688659
where:
bonds (distance) C4'-P energy: -70.471
bonds (distance) P-C4' energy: -62.903
flat angles C4'-P-C4' energy: -72.737
flat angles P-C4'-P energy: -57.133
tors. eta vs tors. theta energy: -107.445
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: 9
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -1167.018755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.018755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.978279 (E_RNA)
where:
Base-Base interactions energy: -846.804
where: short stacking energy: -343.814
Base-Backbone interact. energy: -1.162
local terms energy: -321.012343
where:
bonds (distance) C4'-P energy: -51.007
bonds (distance) P-C4' energy: -55.339
flat angles C4'-P-C4' energy: -66.881
flat angles P-C4'-P energy: -46.052
tors. eta vs tors. theta energy: -101.733
Dist. restrs. and SS energy: 1.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -1113.510142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.510142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.048476 (E_RNA)
where:
Base-Base interactions energy: -782.559
where: short stacking energy: -314.375
Base-Backbone interact. energy: 0.334
local terms energy: -334.134837
where:
bonds (distance) C4'-P energy: -55.433
bonds (distance) P-C4' energy: -62.958
flat angles C4'-P-C4' energy: -68.356
flat angles P-C4'-P energy: -51.785
tors. eta vs tors. theta energy: -95.603
Dist. restrs. and SS energy: 2.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -1111.284270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.284270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.744481 (E_RNA)
where:
Base-Base interactions energy: -778.448
where: short stacking energy: -313.305
Base-Backbone interact. energy: -0.207
local terms energy: -334.089678
where:
bonds (distance) C4'-P energy: -58.014
bonds (distance) P-C4' energy: -55.957
flat angles C4'-P-C4' energy: -72.660
flat angles P-C4'-P energy: -43.797
tors. eta vs tors. theta energy: -103.662
Dist. restrs. and SS energy: 1.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -1093.451960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.451960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.828245 (E_RNA)
where:
Base-Base interactions energy: -794.147
where: short stacking energy: -304.720
Base-Backbone interact. energy: -0.044
local terms energy: -302.251062
where:
bonds (distance) C4'-P energy: -55.011
bonds (distance) P-C4' energy: -48.891
flat angles C4'-P-C4' energy: -62.346
flat angles P-C4'-P energy: -47.991
tors. eta vs tors. theta energy: -88.012
Dist. restrs. and SS energy: 1.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -1012.613513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.613513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.651220 (E_RNA)
where:
Base-Base interactions energy: -725.140
where: short stacking energy: -284.785
Base-Backbone interact. energy: 5.050
local terms energy: -294.560800
where:
bonds (distance) C4'-P energy: -47.957
bonds (distance) P-C4' energy: -62.389
flat angles C4'-P-C4' energy: -64.949
flat angles P-C4'-P energy: -33.587
tors. eta vs tors. theta energy: -85.679
Dist. restrs. and SS energy: 2.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -954.608670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.608670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.266387 (E_RNA)
where:
Base-Base interactions energy: -675.425
where: short stacking energy: -258.514
Base-Backbone interact. energy: -1.812
local terms energy: -286.028868
where:
bonds (distance) C4'-P energy: -51.946
bonds (distance) P-C4' energy: -56.249
flat angles C4'-P-C4' energy: -60.732
flat angles P-C4'-P energy: -40.246
tors. eta vs tors. theta energy: -76.856
Dist. restrs. and SS energy: 8.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -1312.403376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.403376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.080950 (E_RNA)
where:
Base-Base interactions energy: -937.251
where: short stacking energy: -387.908
Base-Backbone interact. energy: 0.437
local terms energy: -376.266494
where:
bonds (distance) C4'-P energy: -63.413
bonds (distance) P-C4' energy: -65.381
flat angles C4'-P-C4' energy: -68.790
flat angles P-C4'-P energy: -60.617
tors. eta vs tors. theta energy: -118.066
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: 2, replica: 8
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -1278.102497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.102497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.341724 (E_RNA)
where:
Base-Base interactions energy: -903.283
where: short stacking energy: -370.927
Base-Backbone interact. energy: 0.628
local terms energy: -376.686075
where:
bonds (distance) C4'-P energy: -67.887
bonds (distance) P-C4' energy: -67.167
flat angles C4'-P-C4' energy: -76.551
flat angles P-C4'-P energy: -55.289
tors. eta vs tors. theta energy: -109.792
Dist. restrs. and SS energy: 1.239 (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: 7
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -1265.526266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.526266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.980753 (E_RNA)
where:
Base-Base interactions energy: -889.664
where: short stacking energy: -367.723
Base-Backbone interact. energy: -0.347
local terms energy: -375.969563
where:
bonds (distance) C4'-P energy: -62.730
bonds (distance) P-C4' energy: -68.717
flat angles C4'-P-C4' energy: -75.042
flat angles P-C4'-P energy: -55.186
tors. eta vs tors. theta energy: -114.294
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: 4, replica: 2
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -1213.659085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.659085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.611625 (E_RNA)
where:
Base-Base interactions energy: -860.724
where: short stacking energy: -354.221
Base-Backbone interact. energy: -0.380
local terms energy: -353.507955
where:
bonds (distance) C4'-P energy: -53.444
bonds (distance) P-C4' energy: -62.372
flat angles C4'-P-C4' energy: -77.555
flat angles P-C4'-P energy: -49.513
tors. eta vs tors. theta energy: -110.624
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: 5, replica: 4
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -1147.924580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.924580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.767106 (E_RNA)
where:
Base-Base interactions energy: -819.896
where: short stacking energy: -334.748
Base-Backbone interact. energy: -1.129
local terms energy: -328.300308
where:
bonds (distance) C4'-P energy: -66.018
bonds (distance) P-C4' energy: -63.225
flat angles C4'-P-C4' energy: -63.349
flat angles P-C4'-P energy: -41.794
tors. eta vs tors. theta energy: -93.915
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -1131.259212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.259212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.272799 (E_RNA)
where:
Base-Base interactions energy: -808.131
where: short stacking energy: -315.685
Base-Backbone interact. energy: -0.881
local terms energy: -323.260279
where:
bonds (distance) C4'-P energy: -38.685
bonds (distance) P-C4' energy: -68.861
flat angles C4'-P-C4' energy: -69.359
flat angles P-C4'-P energy: -46.935
tors. eta vs tors. theta energy: -99.421
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: 7, replica: 6
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -1142.460145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.460145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.364761 (E_RNA)
where:
Base-Base interactions energy: -820.425
where: short stacking energy: -321.891
Base-Backbone interact. energy: 0.807
local terms energy: -323.747273
where:
bonds (distance) C4'-P energy: -59.357
bonds (distance) P-C4' energy: -43.195
flat angles C4'-P-C4' energy: -75.139
flat angles P-C4'-P energy: -51.773
tors. eta vs tors. theta energy: -94.283
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: 8, replica: 5
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -1138.253302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.253302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.917651 (E_RNA)
where:
Base-Base interactions energy: -819.475
where: short stacking energy: -336.963
Base-Backbone interact. energy: -0.189
local terms energy: -319.253855
where:
bonds (distance) C4'-P energy: -56.508
bonds (distance) P-C4' energy: -39.735
flat angles C4'-P-C4' energy: -71.567
flat angles P-C4'-P energy: -49.356
tors. eta vs tors. theta energy: -102.088
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: 3
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -1007.832437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.832437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.011112 (E_RNA)
where:
Base-Base interactions energy: -713.957
where: short stacking energy: -287.898
Base-Backbone interact. energy: -0.302
local terms energy: -298.752589
where:
bonds (distance) C4'-P energy: -66.357
bonds (distance) P-C4' energy: -56.951
flat angles C4'-P-C4' energy: -58.644
flat angles P-C4'-P energy: -34.235
tors. eta vs tors. theta energy: -82.566
Dist. restrs. and SS energy: 5.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -955.348131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.348131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.096117 (E_RNA)
where:
Base-Base interactions energy: -706.095
where: short stacking energy: -259.906
Base-Backbone interact. energy: 2.239
local terms energy: -253.240492
where:
bonds (distance) C4'-P energy: -45.270
bonds (distance) P-C4' energy: -49.596
flat angles C4'-P-C4' energy: -54.313
flat angles P-C4'-P energy: -33.695
tors. eta vs tors. theta energy: -70.367
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: 1, replica: 1
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -1293.162977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.162977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.287099 (E_RNA)
where:
Base-Base interactions energy: -896.088
where: short stacking energy: -374.446
Base-Backbone interact. energy: -1.009
local terms energy: -397.190477
where:
bonds (distance) C4'-P energy: -73.634
bonds (distance) P-C4' energy: -73.647
flat angles C4'-P-C4' energy: -74.814
flat angles P-C4'-P energy: -58.372
tors. eta vs tors. theta energy: -116.724
Dist. restrs. and SS energy: 1.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -1274.788661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.788661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.418572 (E_RNA)
where:
Base-Base interactions energy: -903.004
where: short stacking energy: -377.679
Base-Backbone interact. energy: -0.759
local terms energy: -372.654725
where:
bonds (distance) C4'-P energy: -67.501
bonds (distance) P-C4' energy: -67.934
flat angles C4'-P-C4' energy: -70.056
flat angles P-C4'-P energy: -52.005
tors. eta vs tors. theta energy: -115.158
Dist. restrs. and SS energy: 1.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -1270.799877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.799877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.744074 (E_RNA)
where:
Base-Base interactions energy: -888.454
where: short stacking energy: -369.127
Base-Backbone interact. energy: -1.054
local terms energy: -382.235799
where:
bonds (distance) C4'-P energy: -61.639
bonds (distance) P-C4' energy: -64.804
flat angles C4'-P-C4' energy: -81.202
flat angles P-C4'-P energy: -55.697
tors. eta vs tors. theta energy: -118.895
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: 4, replica: 4
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -1176.548455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.548455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.488079 (E_RNA)
where:
Base-Base interactions energy: -849.676
where: short stacking energy: -344.165
Base-Backbone interact. energy: -0.392
local terms energy: -328.685884
where:
bonds (distance) C4'-P energy: -47.907
bonds (distance) P-C4' energy: -60.984
flat angles C4'-P-C4' energy: -63.164
flat angles P-C4'-P energy: -54.480
tors. eta vs tors. theta energy: -102.151
Dist. restrs. and SS energy: 0.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -1200.427194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.427194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.913777 (E_RNA)
where:
Base-Base interactions energy: -847.465
where: short stacking energy: -347.083
Base-Backbone interact. energy: -0.537
local terms energy: -352.912211
where:
bonds (distance) C4'-P energy: -53.806
bonds (distance) P-C4' energy: -63.067
flat angles C4'-P-C4' energy: -74.685
flat angles P-C4'-P energy: -57.664
tors. eta vs tors. theta energy: -103.690
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: 6, replica: 6
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -1149.936669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.936669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.884608 (E_RNA)
where:
Base-Base interactions energy: -825.164
where: short stacking energy: -323.874
Base-Backbone interact. energy: 1.129
local terms energy: -330.264208
where:
bonds (distance) C4'-P energy: -60.392
bonds (distance) P-C4' energy: -59.611
flat angles C4'-P-C4' energy: -69.425
flat angles P-C4'-P energy: -42.364
tors. eta vs tors. theta energy: -98.472
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.415 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -1128.638793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.638793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.311486 (E_RNA)
where:
Base-Base interactions energy: -821.528
where: short stacking energy: -311.366
Base-Backbone interact. energy: -1.135
local terms energy: -308.881212
where:
bonds (distance) C4'-P energy: -41.155
bonds (distance) P-C4' energy: -61.800
flat angles C4'-P-C4' energy: -65.159
flat angles P-C4'-P energy: -44.795
tors. eta vs tors. theta energy: -95.973
Dist. restrs. and SS energy: 2.673 (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: 3
=====================================
Write number: 295
Temperature: 1.250000
Total energy: -1037.478940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.478940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.719892 (E_RNA)
where:
Base-Base interactions energy: -739.289
where: short stacking energy: -298.685
Base-Backbone interact. energy: -0.104
local terms energy: -302.326752
where:
bonds (distance) C4'-P energy: -57.488
bonds (distance) P-C4' energy: -60.735
flat angles C4'-P-C4' energy: -66.035
flat angles P-C4'-P energy: -36.822
tors. eta vs tors. theta energy: -81.247
Dist. restrs. and SS energy: 4.241 (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: 5
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -1050.246599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.246599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.533991 (E_RNA)
where:
Base-Base interactions energy: -749.162
where: short stacking energy: -300.073
Base-Backbone interact. energy: -0.527
local terms energy: -301.844627
where:
bonds (distance) C4'-P energy: -52.748
bonds (distance) P-C4' energy: -52.660
flat angles C4'-P-C4' energy: -61.050
flat angles P-C4'-P energy: -41.621
tors. eta vs tors. theta energy: -93.765
Dist. restrs. and SS energy: 1.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -997.686405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.686405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.669814 (E_RNA)
where:
Base-Base interactions energy: -725.907
where: short stacking energy: -280.684
Base-Backbone interact. energy: 0.104
local terms energy: -273.866612
where:
bonds (distance) C4'-P energy: -51.376
bonds (distance) P-C4' energy: -46.612
flat angles C4'-P-C4' energy: -65.227
flat angles P-C4'-P energy: -34.857
tors. eta vs tors. theta energy: -75.795
Dist. restrs. and SS energy: 1.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -1290.670867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.670867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.169795 (E_RNA)
where:
Base-Base interactions energy: -889.276
where: short stacking energy: -360.615
Base-Backbone interact. energy: -0.180
local terms energy: -401.713378
where:
bonds (distance) C4'-P energy: -74.829
bonds (distance) P-C4' energy: -75.240
flat angles C4'-P-C4' energy: -79.179
flat angles P-C4'-P energy: -52.460
tors. eta vs tors. theta energy: -120.006
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: 2, replica: 7
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -1258.684072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.684072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.366626 (E_RNA)
where:
Base-Base interactions energy: -889.414
where: short stacking energy: -364.258
Base-Backbone interact. energy: -0.609
local terms energy: -369.343150
where:
bonds (distance) C4'-P energy: -64.886
bonds (distance) P-C4' energy: -62.299
flat angles C4'-P-C4' energy: -75.533
flat angles P-C4'-P energy: -55.795
tors. eta vs tors. theta energy: -110.830
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: 3, replica: 8
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -1255.596995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.596995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.387182 (E_RNA)
where:
Base-Base interactions energy: -882.134
where: short stacking energy: -361.732
Base-Backbone interact. energy: -1.515
local terms energy: -372.737973
where:
bonds (distance) C4'-P energy: -63.887
bonds (distance) P-C4' energy: -69.162
flat angles C4'-P-C4' energy: -76.289
flat angles P-C4'-P energy: -47.316
tors. eta vs tors. theta energy: -116.084
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: 4, replica: 4
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -1176.659170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.659170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.361497 (E_RNA)
where:
Base-Base interactions energy: -826.765
where: short stacking energy: -334.693
Base-Backbone interact. energy: -1.038
local terms energy: -349.558136
where:
bonds (distance) C4'-P energy: -59.202
bonds (distance) P-C4' energy: -64.553
flat angles C4'-P-C4' energy: -72.340
flat angles P-C4'-P energy: -45.309
tors. eta vs tors. theta energy: -108.155
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: 5, replica: 2
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -1198.225299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.225299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.981777 (E_RNA)
where:
Base-Base interactions energy: -837.846
where: short stacking energy: -333.149
Base-Backbone interact. energy: 0.324
local terms energy: -361.459683
where:
bonds (distance) C4'-P energy: -61.807
bonds (distance) P-C4' energy: -67.156
flat angles C4'-P-C4' energy: -78.123
flat angles P-C4'-P energy: -47.589
tors. eta vs tors. theta energy: -106.785
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: 6, replica: 6
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -1179.919546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.919546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.557173 (E_RNA)
where:
Base-Base interactions energy: -832.393
where: short stacking energy: -351.852
Base-Backbone interact. energy: -0.908
local terms energy: -348.255893
where:
bonds (distance) C4'-P energy: -58.824
bonds (distance) P-C4' energy: -64.221
flat angles C4'-P-C4' energy: -68.083
flat angles P-C4'-P energy: -55.021
tors. eta vs tors. theta energy: -102.107
Dist. restrs. and SS energy: 1.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -1094.432872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.432872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.750652 (E_RNA)
where:
Base-Base interactions energy: -761.678
where: short stacking energy: -299.250
Base-Backbone interact. energy: -0.005
local terms energy: -334.067704
where:
bonds (distance) C4'-P energy: -55.103
bonds (distance) P-C4' energy: -58.858
flat angles C4'-P-C4' energy: -68.342
flat angles P-C4'-P energy: -54.758
tors. eta vs tors. theta energy: -97.006
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: 8, replica: 3
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -1030.610952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.610952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.682089 (E_RNA)
where:
Base-Base interactions energy: -738.450
where: short stacking energy: -299.776
Base-Backbone interact. energy: 0.091
local terms energy: -294.323096
where:
bonds (distance) C4'-P energy: -53.139
bonds (distance) P-C4' energy: -56.507
flat angles C4'-P-C4' energy: -63.399
flat angles P-C4'-P energy: -39.490
tors. eta vs tors. theta energy: -81.788
Dist. restrs. and SS energy: 2.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -1019.196359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.196359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.690082 (E_RNA)
where:
Base-Base interactions energy: -735.358
where: short stacking energy: -273.691
Base-Backbone interact. energy: -0.433
local terms energy: -284.898306
where:
bonds (distance) C4'-P energy: -42.894
bonds (distance) P-C4' energy: -51.080
flat angles C4'-P-C4' energy: -64.686
flat angles P-C4'-P energy: -43.453
tors. eta vs tors. theta energy: -82.784
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: 5
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -1021.810689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.810689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.976709 (E_RNA)
where:
Base-Base interactions energy: -751.129
where: short stacking energy: -286.848
Base-Backbone interact. energy: 0.645
local terms energy: -274.492857
where:
bonds (distance) C4'-P energy: -47.410
bonds (distance) P-C4' energy: -43.663
flat angles C4'-P-C4' energy: -62.489
flat angles P-C4'-P energy: -33.144
tors. eta vs tors. theta energy: -87.787
Dist. restrs. and SS energy: 3.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -1291.678645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.678645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.596002 (E_RNA)
where:
Base-Base interactions energy: -907.543
where: short stacking energy: -374.165
Base-Backbone interact. energy: -0.608
local terms energy: -384.444961
where:
bonds (distance) C4'-P energy: -72.934
bonds (distance) P-C4' energy: -71.334
flat angles C4'-P-C4' energy: -77.682
flat angles P-C4'-P energy: -49.535
tors. eta vs tors. theta energy: -112.959
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: 2, replica: 7
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -1277.625108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.625108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.070159 (E_RNA)
where:
Base-Base interactions energy: -901.622
where: short stacking energy: -377.287
Base-Backbone interact. energy: 0.917
local terms energy: -377.364874
where:
bonds (distance) C4'-P energy: -63.079
bonds (distance) P-C4' energy: -67.240
flat angles C4'-P-C4' energy: -80.791
flat angles P-C4'-P energy: -52.410
tors. eta vs tors. theta energy: -113.844
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: 3, replica: 8
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -1241.379152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.379152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.749735 (E_RNA)
where:
Base-Base interactions energy: -869.639
where: short stacking energy: -345.842
Base-Backbone interact. energy: -2.028
local terms energy: -371.082638
where:
bonds (distance) C4'-P energy: -63.619
bonds (distance) P-C4' energy: -54.188
flat angles C4'-P-C4' energy: -78.192
flat angles P-C4'-P energy: -61.798
tors. eta vs tors. theta energy: -113.286
Dist. restrs. and SS energy: 1.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -1227.648100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.648100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.231463 (E_RNA)
where:
Base-Base interactions energy: -867.487
where: short stacking energy: -357.985
Base-Backbone interact. energy: -0.628
local terms energy: -361.117055
where:
bonds (distance) C4'-P energy: -66.705
bonds (distance) P-C4' energy: -56.827
flat angles C4'-P-C4' energy: -72.990
flat angles P-C4'-P energy: -52.085
tors. eta vs tors. theta energy: -112.511
Dist. restrs. and SS energy: 1.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -1177.068340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.068340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.568834 (E_RNA)
where:
Base-Base interactions energy: -841.643
where: short stacking energy: -330.301
Base-Backbone interact. energy: -0.408
local terms energy: -336.517198
where:
bonds (distance) C4'-P energy: -57.966
bonds (distance) P-C4' energy: -67.244
flat angles C4'-P-C4' energy: -69.430
flat angles P-C4'-P energy: -43.861
tors. eta vs tors. theta energy: -98.017
Dist. restrs. and SS energy: 1.500 (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: 9
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -1157.766024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.766024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.405163 (E_RNA)
where:
Base-Base interactions energy: -823.478
where: short stacking energy: -336.645
Base-Backbone interact. energy: -0.237
local terms energy: -335.689508
where:
bonds (distance) C4'-P energy: -55.225
bonds (distance) P-C4' energy: -63.435
flat angles C4'-P-C4' energy: -65.833
flat angles P-C4'-P energy: -50.745
tors. eta vs tors. theta energy: -100.452
Dist. restrs. and SS energy: 1.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -1114.995742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.995742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.905450 (E_RNA)
where:
Base-Base interactions energy: -801.153
where: short stacking energy: -317.734
Base-Backbone interact. energy: -0.422
local terms energy: -315.331238
where:
bonds (distance) C4'-P energy: -60.995
bonds (distance) P-C4' energy: -59.503
flat angles C4'-P-C4' energy: -66.583
flat angles P-C4'-P energy: -43.586
tors. eta vs tors. theta energy: -84.665
Dist. restrs. and SS energy: 1.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -1033.522861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.522861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.576137 (E_RNA)
where:
Base-Base interactions energy: -757.629
where: short stacking energy: -283.820
Base-Backbone interact. energy: 1.577
local terms energy: -280.523863
where:
bonds (distance) C4'-P energy: -50.571
bonds (distance) P-C4' energy: -51.427
flat angles C4'-P-C4' energy: -62.553
flat angles P-C4'-P energy: -39.099
tors. eta vs tors. theta energy: -76.875
Dist. restrs. and SS energy: 3.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -1040.524242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.524242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.204095 (E_RNA)
where:
Base-Base interactions energy: -753.659
where: short stacking energy: -291.550
Base-Backbone interact. energy: -0.249
local terms energy: -288.296767
where:
bonds (distance) C4'-P energy: -57.753
bonds (distance) P-C4' energy: -56.633
flat angles C4'-P-C4' energy: -61.973
flat angles P-C4'-P energy: -35.799
tors. eta vs tors. theta energy: -76.138
Dist. restrs. and SS energy: 1.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -1007.444056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.444056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.882480 (E_RNA)
where:
Base-Base interactions energy: -714.502
where: short stacking energy: -283.896
Base-Backbone interact. energy: -0.941
local terms energy: -297.439918
where:
bonds (distance) C4'-P energy: -60.205
bonds (distance) P-C4' energy: -61.921
flat angles C4'-P-C4' energy: -54.955
flat angles P-C4'-P energy: -38.221
tors. eta vs tors. theta energy: -82.138
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: 1
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -1294.359996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.359996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.482174 (E_RNA)
where:
Base-Base interactions energy: -911.494
where: short stacking energy: -386.912
Base-Backbone interact. energy: -0.224
local terms energy: -383.764786
where:
bonds (distance) C4'-P energy: -70.695
bonds (distance) P-C4' energy: -64.114
flat angles C4'-P-C4' energy: -74.590
flat angles P-C4'-P energy: -57.598
tors. eta vs tors. theta energy: -116.768
Dist. restrs. and SS energy: 1.122 (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: 7
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -1277.508529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.508529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.449494 (E_RNA)
where:
Base-Base interactions energy: -913.700
where: short stacking energy: -371.168
Base-Backbone interact. energy: -0.424
local terms energy: -364.325981
where:
bonds (distance) C4'-P energy: -70.562
bonds (distance) P-C4' energy: -60.286
flat angles C4'-P-C4' energy: -69.643
flat angles P-C4'-P energy: -53.057
tors. eta vs tors. theta energy: -110.778
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: 298
Temperature: 1.000000
Total energy: -1254.346551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.346551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.224918 (E_RNA)
where:
Base-Base interactions energy: -888.259
where: short stacking energy: -365.160
Base-Backbone interact. energy: -0.570
local terms energy: -367.395313
where:
bonds (distance) C4'-P energy: -56.816
bonds (distance) P-C4' energy: -63.721
flat angles C4'-P-C4' energy: -74.602
flat angles P-C4'-P energy: -54.889
tors. eta vs tors. theta energy: -117.367
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: 4, replica: 8
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -1228.171880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.171880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.058583 (E_RNA)
where:
Base-Base interactions energy: -880.576
where: short stacking energy: -342.118
Base-Backbone interact. energy: -0.579
local terms energy: -347.963319
where:
bonds (distance) C4'-P energy: -57.645
bonds (distance) P-C4' energy: -58.733
flat angles C4'-P-C4' energy: -75.065
flat angles P-C4'-P energy: -54.614
tors. eta vs tors. theta energy: -101.906
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -1169.603921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.603921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.138498 (E_RNA)
where:
Base-Base interactions energy: -834.867
where: short stacking energy: -335.499
Base-Backbone interact. energy: -0.763
local terms energy: -334.508225
where:
bonds (distance) C4'-P energy: -58.727
bonds (distance) P-C4' energy: -50.927
flat angles C4'-P-C4' energy: -68.968
flat angles P-C4'-P energy: -52.803
tors. eta vs tors. theta energy: -103.083
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 298
Temperature: 1.150000
Total energy: -1132.732074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.732074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.253795 (E_RNA)
where:
Base-Base interactions energy: -806.012
where: short stacking energy: -328.192
Base-Backbone interact. energy: 0.044
local terms energy: -328.285500
where:
bonds (distance) C4'-P energy: -56.402
bonds (distance) P-C4' energy: -67.478
flat angles C4'-P-C4' energy: -64.319
flat angles P-C4'-P energy: -38.198
tors. eta vs tors. theta energy: -101.887
Dist. restrs. and SS energy: 1.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -1115.454081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.454081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.227368 (E_RNA)
where:
Base-Base interactions energy: -789.407
where: short stacking energy: -308.482
Base-Backbone interact. energy: -1.321
local terms energy: -327.597579
where:
bonds (distance) C4'-P energy: -58.905
bonds (distance) P-C4' energy: -62.484
flat angles C4'-P-C4' energy: -64.506
flat angles P-C4'-P energy: -45.774
tors. eta vs tors. theta energy: -95.929
Dist. restrs. and SS energy: 1.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -1035.257046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.257046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.789318 (E_RNA)
where:
Base-Base interactions energy: -760.698
where: short stacking energy: -286.191
Base-Backbone interact. energy: -0.526
local terms energy: -275.566184
where:
bonds (distance) C4'-P energy: -46.274
bonds (distance) P-C4' energy: -57.920
flat angles C4'-P-C4' energy: -61.557
flat angles P-C4'-P energy: -30.230
tors. eta vs tors. theta energy: -79.585
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: 9, replica: 5
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -1043.829896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.829896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.691080 (E_RNA)
where:
Base-Base interactions energy: -759.190
where: short stacking energy: -307.177
Base-Backbone interact. energy: 1.494
local terms energy: -295.995420
where:
bonds (distance) C4'-P energy: -46.178
bonds (distance) P-C4' energy: -55.831
flat angles C4'-P-C4' energy: -62.666
flat angles P-C4'-P energy: -37.775
tors. eta vs tors. theta energy: -93.545
Dist. restrs. and SS energy: 9.861 (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: 298
Temperature: 1.350000
Total energy: -995.397235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.397235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.612621 (E_RNA)
where:
Base-Base interactions energy: -701.091
where: short stacking energy: -282.353
Base-Backbone interact. energy: 0.473
local terms energy: -300.994176
where:
bonds (distance) C4'-P energy: -59.464
bonds (distance) P-C4' energy: -62.688
flat angles C4'-P-C4' energy: -51.962
flat angles P-C4'-P energy: -40.175
tors. eta vs tors. theta energy: -86.705
Dist. restrs. and SS energy: 6.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -1300.960257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.960257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.310013 (E_RNA)
where:
Base-Base interactions energy: -918.690
where: short stacking energy: -370.878
Base-Backbone interact. energy: -1.551
local terms energy: -381.068588
where:
bonds (distance) C4'-P energy: -66.241
bonds (distance) P-C4' energy: -69.918
flat angles C4'-P-C4' energy: -74.727
flat angles P-C4'-P energy: -53.121
tors. eta vs tors. theta energy: -117.062
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: 2, replica: 2
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -1264.452071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.452071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.692795 (E_RNA)
where:
Base-Base interactions energy: -889.487
where: short stacking energy: -372.565
Base-Backbone interact. energy: -0.811
local terms energy: -376.394647
where:
bonds (distance) C4'-P energy: -62.311
bonds (distance) P-C4' energy: -75.347
flat angles C4'-P-C4' energy: -72.159
flat angles P-C4'-P energy: -51.687
tors. eta vs tors. theta energy: -114.891
Dist. restrs. and SS energy: 2.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -1238.513077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.513077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.333543 (E_RNA)
where:
Base-Base interactions energy: -879.905
where: short stacking energy: -351.091
Base-Backbone interact. energy: -1.071
local terms energy: -358.357556
where:
bonds (distance) C4'-P energy: -67.530
bonds (distance) P-C4' energy: -58.046
flat angles C4'-P-C4' energy: -74.587
flat angles P-C4'-P energy: -45.409
tors. eta vs tors. theta energy: -112.786
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: 4, replica: 8
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -1220.120567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.120567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.469242 (E_RNA)
where:
Base-Base interactions energy: -877.864
where: short stacking energy: -351.817
Base-Backbone interact. energy: -0.140
local terms energy: -343.830817
where:
bonds (distance) C4'-P energy: -63.678
bonds (distance) P-C4' energy: -48.301
flat angles C4'-P-C4' energy: -74.334
flat angles P-C4'-P energy: -50.780
tors. eta vs tors. theta energy: -106.737
Dist. restrs. and SS energy: 1.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -1162.507450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.507450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.808753 (E_RNA)
where:
Base-Base interactions energy: -825.983
where: short stacking energy: -337.160
Base-Backbone interact. energy: -1.141
local terms energy: -336.714519
where:
bonds (distance) C4'-P energy: -62.430
bonds (distance) P-C4' energy: -63.388
flat angles C4'-P-C4' energy: -65.002
flat angles P-C4'-P energy: -44.860
tors. eta vs tors. theta energy: -101.035
Dist. restrs. and SS energy: 1.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -1133.030420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.030420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.949234 (E_RNA)
where:
Base-Base interactions energy: -820.245
where: short stacking energy: -326.955
Base-Backbone interact. energy: 0.938
local terms energy: -314.642216
where:
bonds (distance) C4'-P energy: -49.779
bonds (distance) P-C4' energy: -56.594
flat angles C4'-P-C4' energy: -67.928
flat angles P-C4'-P energy: -41.574
tors. eta vs tors. theta energy: -98.767
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: 7, replica: 6
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -1115.726083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.726083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.002919 (E_RNA)
where:
Base-Base interactions energy: -793.332
where: short stacking energy: -324.126
Base-Backbone interact. energy: -0.453
local terms energy: -324.217925
where:
bonds (distance) C4'-P energy: -54.399
bonds (distance) P-C4' energy: -53.211
flat angles C4'-P-C4' energy: -67.305
flat angles P-C4'-P energy: -46.867
tors. eta vs tors. theta energy: -102.435
Dist. restrs. and SS energy: 2.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -1052.496040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.496040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.974718 (E_RNA)
where:
Base-Base interactions energy: -771.470
where: short stacking energy: -300.208
Base-Backbone interact. energy: -1.115
local terms energy: -281.389915
where:
bonds (distance) C4'-P energy: -44.705
bonds (distance) P-C4' energy: -46.825
flat angles C4'-P-C4' energy: -56.313
flat angles P-C4'-P energy: -48.522
tors. eta vs tors. theta energy: -85.025
Dist. restrs. and SS energy: 1.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -1017.785519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.785519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.120306 (E_RNA)
where:
Base-Base interactions energy: -736.962
where: short stacking energy: -288.754
Base-Backbone interact. energy: -1.091
local terms energy: -289.067649
where:
bonds (distance) C4'-P energy: -54.558
bonds (distance) P-C4' energy: -57.505
flat angles C4'-P-C4' energy: -57.431
flat angles P-C4'-P energy: -38.699
tors. eta vs tors. theta energy: -80.875
Dist. restrs. and SS energy: 9.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -1009.798180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.798180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.627754 (E_RNA)
where:
Base-Base interactions energy: -713.065
where: short stacking energy: -291.033
Base-Backbone interact. energy: -1.062
local terms energy: -297.501410
where:
bonds (distance) C4'-P energy: -46.668
bonds (distance) P-C4' energy: -53.777
flat angles C4'-P-C4' energy: -64.847
flat angles P-C4'-P energy: -44.334
tors. eta vs tors. theta energy: -87.876
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: 1
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -1305.336639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.336639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.232350 (E_RNA)
where:
Base-Base interactions energy: -912.347
where: short stacking energy: -375.158
Base-Backbone interact. energy: 0.006
local terms energy: -393.891343
where:
bonds (distance) C4'-P energy: -74.308
bonds (distance) P-C4' energy: -73.496
flat angles C4'-P-C4' energy: -80.947
flat angles P-C4'-P energy: -47.626
tors. eta vs tors. theta energy: -117.514
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: 2, replica: 2
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -1294.278512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.278512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.503804 (E_RNA)
where:
Base-Base interactions energy: -922.241
where: short stacking energy: -384.086
Base-Backbone interact. energy: 0.056
local terms energy: -376.319526
where:
bonds (distance) C4'-P energy: -69.350
bonds (distance) P-C4' energy: -59.696
flat angles C4'-P-C4' energy: -73.959
flat angles P-C4'-P energy: -54.711
tors. eta vs tors. theta energy: -118.603
Dist. restrs. and SS energy: 4.225 (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: 7
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -1253.464467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.464467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.173884 (E_RNA)
where:
Base-Base interactions energy: -875.867
where: short stacking energy: -355.018
Base-Backbone interact. energy: -2.093
local terms energy: -376.214028
where:
bonds (distance) C4'-P energy: -64.818
bonds (distance) P-C4' energy: -71.470
flat angles C4'-P-C4' energy: -75.372
flat angles P-C4'-P energy: -50.064
tors. eta vs tors. theta energy: -114.490
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: 4, replica: 8
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -1213.683867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.683867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.084499 (E_RNA)
where:
Base-Base interactions energy: -857.034
where: short stacking energy: -347.082
Base-Backbone interact. energy: 1.479
local terms energy: -359.529010
where:
bonds (distance) C4'-P energy: -62.783
bonds (distance) P-C4' energy: -73.633
flat angles C4'-P-C4' energy: -64.766
flat angles P-C4'-P energy: -48.123
tors. eta vs tors. theta energy: -110.224
Dist. restrs. and SS energy: 1.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -1143.302710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.302710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.179219 (E_RNA)
where:
Base-Base interactions energy: -805.922
where: short stacking energy: -323.650
Base-Backbone interact. energy: -0.641
local terms energy: -337.616172
where:
bonds (distance) C4'-P energy: -64.095
bonds (distance) P-C4' energy: -63.883
flat angles C4'-P-C4' energy: -72.811
flat angles P-C4'-P energy: -44.494
tors. eta vs tors. theta energy: -92.333
Dist. restrs. and SS energy: 0.877 (S_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: 300
Temperature: 1.150000
Total energy: -1136.520365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.520365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.903553 (E_RNA)
where:
Base-Base interactions energy: -823.807
where: short stacking energy: -337.143
Base-Backbone interact. energy: -0.986
local terms energy: -313.110905
where:
bonds (distance) C4'-P energy: -51.601
bonds (distance) P-C4' energy: -61.727
flat angles C4'-P-C4' energy: -75.629
flat angles P-C4'-P energy: -25.287
tors. eta vs tors. theta energy: -98.867
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: 6
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -1085.468295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.468295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.996622 (E_RNA)
where:
Base-Base interactions energy: -774.072
where: short stacking energy: -320.733
Base-Backbone interact. energy: -1.898
local terms energy: -312.025884
where:
bonds (distance) C4'-P energy: -56.116
bonds (distance) P-C4' energy: -52.030
flat angles C4'-P-C4' energy: -58.961
flat angles P-C4'-P energy: -49.700
tors. eta vs tors. theta energy: -95.219
Dist. restrs. and SS energy: 2.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -1067.604066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.604066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.984538 (E_RNA)
where:
Base-Base interactions energy: -769.298
where: short stacking energy: -306.768
Base-Backbone interact. energy: -1.965
local terms energy: -297.721629
where:
bonds (distance) C4'-P energy: -52.248
bonds (distance) P-C4' energy: -46.289
flat angles C4'-P-C4' energy: -72.321
flat angles P-C4'-P energy: -38.435
tors. eta vs tors. theta energy: -88.428
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: 9, replica: 10
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -1043.536604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.536604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.899006 (E_RNA)
where:
Base-Base interactions energy: -755.572
where: short stacking energy: -291.543
Base-Backbone interact. energy: -1.506
local terms energy: -288.820397
where:
bonds (distance) C4'-P energy: -37.416
bonds (distance) P-C4' energy: -54.811
flat angles C4'-P-C4' energy: -56.891
flat angles P-C4'-P energy: -48.849
tors. eta vs tors. theta energy: -90.853
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: 3
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -991.889297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.889297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.908639 (E_RNA)
where:
Base-Base interactions energy: -720.877
where: short stacking energy: -280.326
Base-Backbone interact. energy: -0.321
local terms energy: -273.710327
where:
bonds (distance) C4'-P energy: -47.824
bonds (distance) P-C4' energy: -46.449
flat angles C4'-P-C4' energy: -62.311
flat angles P-C4'-P energy: -31.052
tors. eta vs tors. theta energy: -86.074
Dist. restrs. and SS energy: 3.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -1301.409000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.409000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.848215 (E_RNA)
where:
Base-Base interactions energy: -921.463
where: short stacking energy: -375.594
Base-Backbone interact. energy: 1.161
local terms energy: -381.545588
where:
bonds (distance) C4'-P energy: -63.602
bonds (distance) P-C4' energy: -69.625
flat angles C4'-P-C4' energy: -72.021
flat angles P-C4'-P energy: -58.225
tors. eta vs tors. theta energy: -118.073
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: 2
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -1282.283806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.283806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.174379 (E_RNA)
where:
Base-Base interactions energy: -916.821
where: short stacking energy: -380.502
Base-Backbone interact. energy: 0.680
local terms energy: -367.033404
where:
bonds (distance) C4'-P energy: -53.346
bonds (distance) P-C4' energy: -63.605
flat angles C4'-P-C4' energy: -74.484
flat angles P-C4'-P energy: -54.491
tors. eta vs tors. theta energy: -121.107
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: 3, replica: 7
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -1245.136488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.136488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.450223 (E_RNA)
where:
Base-Base interactions energy: -879.431
where: short stacking energy: -369.699
Base-Backbone interact. energy: -1.058
local terms energy: -365.960555
where:
bonds (distance) C4'-P energy: -61.784
bonds (distance) P-C4' energy: -71.195
flat angles C4'-P-C4' energy: -74.814
flat angles P-C4'-P energy: -53.159
tors. eta vs tors. theta energy: -105.008
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: 4, replica: 8
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -1218.651914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.651914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.305721 (E_RNA)
where:
Base-Base interactions energy: -859.626
where: short stacking energy: -345.424
Base-Backbone interact. energy: -1.169
local terms energy: -358.510624
where:
bonds (distance) C4'-P energy: -64.365
bonds (distance) P-C4' energy: -62.389
flat angles C4'-P-C4' energy: -76.623
flat angles P-C4'-P energy: -46.956
tors. eta vs tors. theta energy: -108.178
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: 5, replica: 9
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -1144.148013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.148013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.542675 (E_RNA)
where:
Base-Base interactions energy: -812.642
where: short stacking energy: -332.031
Base-Backbone interact. energy: 3.538
local terms energy: -336.439060
where:
bonds (distance) C4'-P energy: -50.135
bonds (distance) P-C4' energy: -71.371
flat angles C4'-P-C4' energy: -76.304
flat angles P-C4'-P energy: -46.586
tors. eta vs tors. theta energy: -92.042
Dist. restrs. and SS energy: 1.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -1130.902071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.902071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.600065 (E_RNA)
where:
Base-Base interactions energy: -826.147
where: short stacking energy: -336.897
Base-Backbone interact. energy: -1.240
local terms energy: -304.212693
where:
bonds (distance) C4'-P energy: -45.233
bonds (distance) P-C4' energy: -53.199
flat angles C4'-P-C4' energy: -70.584
flat angles P-C4'-P energy: -41.688
tors. eta vs tors. theta energy: -93.508
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: 6
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -1128.347805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.347805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.046624 (E_RNA)
where:
Base-Base interactions energy: -802.998
where: short stacking energy: -321.373
Base-Backbone interact. energy: -0.783
local terms energy: -326.266290
where:
bonds (distance) C4'-P energy: -57.765
bonds (distance) P-C4' energy: -58.621
flat angles C4'-P-C4' energy: -64.107
flat angles P-C4'-P energy: -50.969
tors. eta vs tors. theta energy: -94.804
Dist. restrs. and SS energy: 1.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -1099.090560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.090560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.209888 (E_RNA)
where:
Base-Base interactions energy: -781.011
where: short stacking energy: -302.216
Base-Backbone interact. energy: 3.947
local terms energy: -323.146068
where:
bonds (distance) C4'-P energy: -51.082
bonds (distance) P-C4' energy: -67.039
flat angles C4'-P-C4' energy: -66.562
flat angles P-C4'-P energy: -55.043
tors. eta vs tors. theta energy: -83.419
Dist. restrs. and SS energy: 1.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -1065.002816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.002816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.656603 (E_RNA)
where:
Base-Base interactions energy: -760.371
where: short stacking energy: -281.225
Base-Backbone interact. energy: -1.307
local terms energy: -304.978549
where:
bonds (distance) C4'-P energy: -51.060
bonds (distance) P-C4' energy: -57.632
flat angles C4'-P-C4' energy: -67.996
flat angles P-C4'-P energy: -50.371
tors. eta vs tors. theta energy: -77.920
Dist. restrs. and SS energy: 1.654 (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: 3
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -956.815390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.815390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.332548 (E_RNA)
where:
Base-Base interactions energy: -706.958
where: short stacking energy: -270.093
Base-Backbone interact. energy: 0.221
local terms energy: -254.595390
where:
bonds (distance) C4'-P energy: -40.685
bonds (distance) P-C4' energy: -49.959
flat angles C4'-P-C4' energy: -60.892
flat angles P-C4'-P energy: -25.860
tors. eta vs tors. theta energy: -77.199
Dist. restrs. and SS energy: 4.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -1311.664139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.664139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.261029 (E_RNA)
where:
Base-Base interactions energy: -909.158
where: short stacking energy: -377.432
Base-Backbone interact. energy: -0.104
local terms energy: -402.999164
where:
bonds (distance) C4'-P energy: -70.748
bonds (distance) P-C4' energy: -77.993
flat angles C4'-P-C4' energy: -81.514
flat angles P-C4'-P energy: -55.969
tors. eta vs tors. theta energy: -116.775
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: 2, replica: 2
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -1279.476349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.476349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.073073 (E_RNA)
where:
Base-Base interactions energy: -905.773
where: short stacking energy: -376.818
Base-Backbone interact. energy: -1.494
local terms energy: -372.806661
where:
bonds (distance) C4'-P energy: -64.366
bonds (distance) P-C4' energy: -67.729
flat angles C4'-P-C4' energy: -75.762
flat angles P-C4'-P energy: -52.123
tors. eta vs tors. theta energy: -112.827
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: 3, replica: 8
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -1281.473871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.473871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.234629 (E_RNA)
where:
Base-Base interactions energy: -908.899
where: short stacking energy: -375.674
Base-Backbone interact. energy: -0.660
local terms energy: -372.676109
where:
bonds (distance) C4'-P energy: -64.983
bonds (distance) P-C4' energy: -65.910
flat angles C4'-P-C4' energy: -76.195
flat angles P-C4'-P energy: -48.806
tors. eta vs tors. theta energy: -116.783
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: 4, replica: 7
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -1267.375031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.375031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.106926 (E_RNA)
where:
Base-Base interactions energy: -894.872
where: short stacking energy: -371.142
Base-Backbone interact. energy: 0.573
local terms energy: -375.807759
where:
bonds (distance) C4'-P energy: -66.686
bonds (distance) P-C4' energy: -67.494
flat angles C4'-P-C4' energy: -76.332
flat angles P-C4'-P energy: -49.743
tors. eta vs tors. theta energy: -115.553
Dist. restrs. and SS energy: 2.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -1195.913181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.913181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.868405 (E_RNA)
where:
Base-Base interactions energy: -847.603
where: short stacking energy: -338.481
Base-Backbone interact. energy: -0.413
local terms energy: -348.852104
where:
bonds (distance) C4'-P energy: -62.054
bonds (distance) P-C4' energy: -56.827
flat angles C4'-P-C4' energy: -72.057
flat angles P-C4'-P energy: -53.062
tors. eta vs tors. theta energy: -104.851
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -1128.741131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.741131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.315023 (E_RNA)
where:
Base-Base interactions energy: -807.885
where: short stacking energy: -315.483
Base-Backbone interact. energy: -0.587
local terms energy: -321.843169
where:
bonds (distance) C4'-P energy: -53.800
bonds (distance) P-C4' energy: -58.159
flat angles C4'-P-C4' energy: -74.956
flat angles P-C4'-P energy: -44.732
tors. eta vs tors. theta energy: -90.197
Dist. restrs. and SS energy: 1.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -1117.498115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.498115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.071931 (E_RNA)
where:
Base-Base interactions energy: -783.722
where: short stacking energy: -319.097
Base-Backbone interact. energy: -0.002
local terms energy: -335.348128
where:
bonds (distance) C4'-P energy: -60.440
bonds (distance) P-C4' energy: -64.629
flat angles C4'-P-C4' energy: -66.557
flat angles P-C4'-P energy: -46.378
tors. eta vs tors. theta energy: -97.345
Dist. restrs. and SS energy: 1.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -1067.262604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.262604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.954832 (E_RNA)
where:
Base-Base interactions energy: -756.823
where: short stacking energy: -293.418
Base-Backbone interact. energy: 1.675
local terms energy: -314.806670
where:
bonds (distance) C4'-P energy: -61.400
bonds (distance) P-C4' energy: -58.692
flat angles C4'-P-C4' energy: -73.664
flat angles P-C4'-P energy: -39.477
tors. eta vs tors. theta energy: -81.573
Dist. restrs. and SS energy: 2.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -1048.358797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.358797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.204880 (E_RNA)
where:
Base-Base interactions energy: -746.233
where: short stacking energy: -287.801
Base-Backbone interact. energy: 2.021
local terms energy: -305.992552
where:
bonds (distance) C4'-P energy: -51.834
bonds (distance) P-C4' energy: -49.817
flat angles C4'-P-C4' energy: -71.633
flat angles P-C4'-P energy: -47.597
tors. eta vs tors. theta energy: -85.111
Dist. restrs. and SS energy: 1.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -994.084468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.084468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.389629 (E_RNA)
where:
Base-Base interactions energy: -708.026
where: short stacking energy: -284.518
Base-Backbone interact. energy: -0.285
local terms energy: -290.078985
where:
bonds (distance) C4'-P energy: -50.984
bonds (distance) P-C4' energy: -52.324
flat angles C4'-P-C4' energy: -54.949
flat angles P-C4'-P energy: -37.818
tors. eta vs tors. theta energy: -94.004
Dist. restrs. and SS energy: 4.305 (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: 1
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -1308.828231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.828231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.495674 (E_RNA)
where:
Base-Base interactions energy: -913.592
where: short stacking energy: -368.590
Base-Backbone interact. energy: -1.067
local terms energy: -394.836920
where:
bonds (distance) C4'-P energy: -68.555
bonds (distance) P-C4' energy: -71.584
flat angles C4'-P-C4' energy: -76.561
flat angles P-C4'-P energy: -59.987
tors. eta vs tors. theta energy: -118.150
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: 2, replica: 2
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -1272.013384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.013384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.991677 (E_RNA)
where:
Base-Base interactions energy: -897.833
where: short stacking energy: -369.611
Base-Backbone interact. energy: -0.608
local terms energy: -374.550771
where:
bonds (distance) C4'-P energy: -61.398
bonds (distance) P-C4' energy: -75.154
flat angles C4'-P-C4' energy: -72.469
flat angles P-C4'-P energy: -54.585
tors. eta vs tors. theta energy: -110.945
Dist. restrs. and SS energy: 0.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -1251.134048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.134048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.038045 (E_RNA)
where:
Base-Base interactions energy: -891.224
where: short stacking energy: -369.729
Base-Backbone interact. energy: 0.532
local terms energy: -362.044381
where:
bonds (distance) C4'-P energy: -64.396
bonds (distance) P-C4' energy: -62.584
flat angles C4'-P-C4' energy: -74.307
flat angles P-C4'-P energy: -43.449
tors. eta vs tors. theta energy: -117.307
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -1229.829489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.829489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.413239 (E_RNA)
where:
Base-Base interactions energy: -889.250
where: short stacking energy: -360.929
Base-Backbone interact. energy: -0.547
local terms energy: -340.616561
where:
bonds (distance) C4'-P energy: -50.179
bonds (distance) P-C4' energy: -56.094
flat angles C4'-P-C4' energy: -69.182
flat angles P-C4'-P energy: -49.903
tors. eta vs tors. theta energy: -115.258
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: 303
Temperature: 1.100000
Total energy: -1144.454852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.454852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.743646 (E_RNA)
where:
Base-Base interactions energy: -817.639
where: short stacking energy: -318.334
Base-Backbone interact. energy: -0.810
local terms energy: -328.294506
where:
bonds (distance) C4'-P energy: -58.920
bonds (distance) P-C4' energy: -58.171
flat angles C4'-P-C4' energy: -76.436
flat angles P-C4'-P energy: -40.199
tors. eta vs tors. theta energy: -94.569
Dist. restrs. and SS energy: 2.289 (S_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: 303
Temperature: 1.150000
Total energy: -1104.527889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.527889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.144803 (E_RNA)
where:
Base-Base interactions energy: -797.457
where: short stacking energy: -304.569
Base-Backbone interact. energy: 2.546
local terms energy: -315.679080
where:
bonds (distance) C4'-P energy: -54.798
bonds (distance) P-C4' energy: -63.974
flat angles C4'-P-C4' energy: -62.982
flat angles P-C4'-P energy: -49.277
tors. eta vs tors. theta energy: -84.649
Dist. restrs. and SS energy: 3.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.445 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -1104.928571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.928571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.313251 (E_RNA)
where:
Base-Base interactions energy: -800.326
where: short stacking energy: -310.643
Base-Backbone interact. energy: -0.566
local terms energy: -306.927180
where:
bonds (distance) C4'-P energy: -45.041
bonds (distance) P-C4' energy: -55.641
flat angles C4'-P-C4' energy: -71.062
flat angles P-C4'-P energy: -47.350
tors. eta vs tors. theta energy: -87.833
Dist. restrs. and SS energy: 1.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -1040.643395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.643395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.421045 (E_RNA)
where:
Base-Base interactions energy: -740.098
where: short stacking energy: -304.212
Base-Backbone interact. energy: 0.726
local terms energy: -303.048946
where:
bonds (distance) C4'-P energy: -63.605
bonds (distance) P-C4' energy: -46.284
flat angles C4'-P-C4' energy: -68.342
flat angles P-C4'-P energy: -35.604
tors. eta vs tors. theta energy: -89.214
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: 9, replica: 10
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -1052.664620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.664620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.313521 (E_RNA)
where:
Base-Base interactions energy: -738.958
where: short stacking energy: -288.274
Base-Backbone interact. energy: -0.303
local terms energy: -315.052447
where:
bonds (distance) C4'-P energy: -50.663
bonds (distance) P-C4' energy: -59.066
flat angles C4'-P-C4' energy: -66.563
flat angles P-C4'-P energy: -47.425
tors. eta vs tors. theta energy: -91.336
Dist. restrs. and SS energy: 1.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -1001.013384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.013384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.502113 (E_RNA)
where:
Base-Base interactions energy: -725.877
where: short stacking energy: -270.845
Base-Backbone interact. energy: -1.734
local terms energy: -280.890663
where:
bonds (distance) C4'-P energy: -53.849
bonds (distance) P-C4' energy: -57.801
flat angles C4'-P-C4' energy: -55.270
flat angles P-C4'-P energy: -37.864
tors. eta vs tors. theta energy: -76.106
Dist. restrs. and SS energy: 7.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -1303.140171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.140171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.808472 (E_RNA)
where:
Base-Base interactions energy: -931.874
where: short stacking energy: -391.464
Base-Backbone interact. energy: -0.481
local terms energy: -371.452650
where:
bonds (distance) C4'-P energy: -59.366
bonds (distance) P-C4' energy: -64.824
flat angles C4'-P-C4' energy: -74.515
flat angles P-C4'-P energy: -54.115
tors. eta vs tors. theta energy: -118.633
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: 2, replica: 1
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -1285.428238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.428238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.428927 (E_RNA)
where:
Base-Base interactions energy: -911.832
where: short stacking energy: -368.243
Base-Backbone interact. energy: -1.485
local terms energy: -373.111878
where:
bonds (distance) C4'-P energy: -69.226
bonds (distance) P-C4' energy: -67.143
flat angles C4'-P-C4' energy: -72.940
flat angles P-C4'-P energy: -48.417
tors. eta vs tors. theta energy: -115.385
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: 3, replica: 8
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -1250.225456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.225456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.987645 (E_RNA)
where:
Base-Base interactions energy: -878.827
where: short stacking energy: -366.459
Base-Backbone interact. energy: -0.688
local terms energy: -371.472912
where:
bonds (distance) C4'-P energy: -60.354
bonds (distance) P-C4' energy: -73.937
flat angles C4'-P-C4' energy: -71.270
flat angles P-C4'-P energy: -52.144
tors. eta vs tors. theta energy: -113.768
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: 4, replica: 7
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -1231.188026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.188026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.072382 (E_RNA)
where:
Base-Base interactions energy: -874.944
where: short stacking energy: -366.669
Base-Backbone interact. energy: -0.780
local terms energy: -357.348477
where:
bonds (distance) C4'-P energy: -53.206
bonds (distance) P-C4' energy: -61.876
flat angles C4'-P-C4' energy: -76.651
flat angles P-C4'-P energy: -55.662
tors. eta vs tors. theta energy: -109.954
Dist. restrs. and SS energy: 1.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -1130.506080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.506080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.998594 (E_RNA)
where:
Base-Base interactions energy: -813.287
where: short stacking energy: -323.322
Base-Backbone interact. energy: -0.412
local terms energy: -321.803314
where:
bonds (distance) C4'-P energy: -46.610
bonds (distance) P-C4' energy: -67.580
flat angles C4'-P-C4' energy: -69.695
flat angles P-C4'-P energy: -48.419
tors. eta vs tors. theta energy: -89.500
Dist. restrs. and SS energy: 4.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -1132.140281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.140281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.203609 (E_RNA)
where:
Base-Base interactions energy: -817.701
where: short stacking energy: -332.312
Base-Backbone interact. energy: -1.535
local terms energy: -313.967509
where:
bonds (distance) C4'-P energy: -46.209
bonds (distance) P-C4' energy: -58.183
flat angles C4'-P-C4' energy: -74.984
flat angles P-C4'-P energy: -38.131
tors. eta vs tors. theta energy: -96.460
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: 7, replica: 9
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -1100.198786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.198786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.896901 (E_RNA)
where:
Base-Base interactions energy: -777.648
where: short stacking energy: -309.486
Base-Backbone interact. energy: -1.053
local terms energy: -323.195489
where:
bonds (distance) C4'-P energy: -49.740
bonds (distance) P-C4' energy: -59.645
flat angles C4'-P-C4' energy: -75.390
flat angles P-C4'-P energy: -49.690
tors. eta vs tors. theta energy: -88.730
Dist. restrs. and SS energy: 1.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -1079.135552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.135552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.479736 (E_RNA)
where:
Base-Base interactions energy: -760.670
where: short stacking energy: -292.557
Base-Backbone interact. energy: -0.803
local terms energy: -319.007572
where:
bonds (distance) C4'-P energy: -46.740
bonds (distance) P-C4' energy: -57.517
flat angles C4'-P-C4' energy: -74.130
flat angles P-C4'-P energy: -49.474
tors. eta vs tors. theta energy: -91.147
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: 9, replica: 10
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -1047.578693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.578693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.474307 (E_RNA)
where:
Base-Base interactions energy: -746.580
where: short stacking energy: -293.372
Base-Backbone interact. energy: -0.344
local terms energy: -302.549997
where:
bonds (distance) C4'-P energy: -62.552
bonds (distance) P-C4' energy: -54.603
flat angles C4'-P-C4' energy: -60.985
flat angles P-C4'-P energy: -41.506
tors. eta vs tors. theta energy: -82.904
Dist. restrs. and SS energy: 1.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -982.042807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.042807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.224762 (E_RNA)
where:
Base-Base interactions energy: -708.834
where: short stacking energy: -282.972
Base-Backbone interact. energy: -1.195
local terms energy: -281.196487
where:
bonds (distance) C4'-P energy: -53.303
bonds (distance) P-C4' energy: -53.320
flat angles C4'-P-C4' energy: -54.886
flat angles P-C4'-P energy: -44.200
tors. eta vs tors. theta energy: -75.487
Dist. restrs. and SS energy: 9.182 (S_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: 305
Temperature: 0.900000
Total energy: -1303.915452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.915452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.328832 (E_RNA)
where:
Base-Base interactions energy: -908.883
where: short stacking energy: -380.347
Base-Backbone interact. energy: -0.388
local terms energy: -395.058475
where:
bonds (distance) C4'-P energy: -71.519
bonds (distance) P-C4' energy: -68.255
flat angles C4'-P-C4' energy: -81.774
flat angles P-C4'-P energy: -60.088
tors. eta vs tors. theta energy: -113.423
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: 1
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -1276.307432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.307432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.185947 (E_RNA)
where:
Base-Base interactions energy: -895.592
where: short stacking energy: -367.733
Base-Backbone interact. energy: -1.230
local terms energy: -380.363675
where:
bonds (distance) C4'-P energy: -62.361
bonds (distance) P-C4' energy: -61.978
flat angles C4'-P-C4' energy: -81.274
flat angles P-C4'-P energy: -55.625
tors. eta vs tors. theta energy: -119.126
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: 3, replica: 8
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -1277.596648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.596648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.335786 (E_RNA)
where:
Base-Base interactions energy: -905.354
where: short stacking energy: -384.906
Base-Backbone interact. energy: -0.407
local terms energy: -372.574331
where:
bonds (distance) C4'-P energy: -59.884
bonds (distance) P-C4' energy: -71.413
flat angles C4'-P-C4' energy: -76.891
flat angles P-C4'-P energy: -47.036
tors. eta vs tors. theta energy: -117.351
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: 4, replica: 7
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -1250.312494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.312494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.349146 (E_RNA)
where:
Base-Base interactions energy: -887.415
where: short stacking energy: -377.830
Base-Backbone interact. energy: -1.812
local terms energy: -362.121653
where:
bonds (distance) C4'-P energy: -58.223
bonds (distance) P-C4' energy: -59.328
flat angles C4'-P-C4' energy: -81.396
flat angles P-C4'-P energy: -49.167
tors. eta vs tors. theta energy: -114.007
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: 5, replica: 6
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -1139.930284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.930284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.497038 (E_RNA)
where:
Base-Base interactions energy: -788.134
where: short stacking energy: -302.530
Base-Backbone interact. energy: 1.383
local terms energy: -354.746100
where:
bonds (distance) C4'-P energy: -59.781
bonds (distance) P-C4' energy: -70.823
flat angles C4'-P-C4' energy: -75.808
flat angles P-C4'-P energy: -52.438
tors. eta vs tors. theta energy: -95.896
Dist. restrs. and SS energy: 1.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -1136.369838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.369838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.777836 (E_RNA)
where:
Base-Base interactions energy: -793.711
where: short stacking energy: -314.502
Base-Backbone interact. energy: 0.046
local terms energy: -344.111957
where:
bonds (distance) C4'-P energy: -57.724
bonds (distance) P-C4' energy: -72.210
flat angles C4'-P-C4' energy: -66.030
flat angles P-C4'-P energy: -51.187
tors. eta vs tors. theta energy: -96.961
Dist. restrs. and SS energy: 1.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -1085.511981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.511981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.591654 (E_RNA)
where:
Base-Base interactions energy: -782.760
where: short stacking energy: -292.697
Base-Backbone interact. energy: -0.020
local terms energy: -304.811193
where:
bonds (distance) C4'-P energy: -50.052
bonds (distance) P-C4' energy: -55.229
flat angles C4'-P-C4' energy: -66.993
flat angles P-C4'-P energy: -44.281
tors. eta vs tors. theta energy: -88.256
Dist. restrs. and SS energy: 2.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -1067.918341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.918341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.272029 (E_RNA)
where:
Base-Base interactions energy: -775.586
where: short stacking energy: -293.884
Base-Backbone interact. energy: -0.621
local terms energy: -293.065825
where:
bonds (distance) C4'-P energy: -55.622
bonds (distance) P-C4' energy: -54.315
flat angles C4'-P-C4' energy: -55.500
flat angles P-C4'-P energy: -37.536
tors. eta vs tors. theta energy: -90.092
Dist. restrs. and SS energy: 1.354 (S_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: 305
Temperature: 1.300000
Total energy: -1022.364778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.364778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.439762 (E_RNA)
where:
Base-Base interactions energy: -735.415
where: short stacking energy: -298.013
Base-Backbone interact. energy: 0.392
local terms energy: -292.416592
where:
bonds (distance) C4'-P energy: -53.173
bonds (distance) P-C4' energy: -62.593
flat angles C4'-P-C4' energy: -53.387
flat angles P-C4'-P energy: -36.785
tors. eta vs tors. theta energy: -86.479
Dist. restrs. and SS energy: 5.075 (S_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: 305
Temperature: 1.350000
Total energy: -943.252643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.252643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.304917 (E_RNA)
where:
Base-Base interactions energy: -693.946
where: short stacking energy: -272.140
Base-Backbone interact. energy: 0.078
local terms energy: -256.436173
where:
bonds (distance) C4'-P energy: -55.568
bonds (distance) P-C4' energy: -42.433
flat angles C4'-P-C4' energy: -56.367
flat angles P-C4'-P energy: -29.115
tors. eta vs tors. theta energy: -72.954
Dist. restrs. and SS energy: 7.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -1288.971977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.971977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.025867 (E_RNA)
where:
Base-Base interactions energy: -918.441
where: short stacking energy: -378.521
Base-Backbone interact. energy: 0.480
local terms energy: -372.064469
where:
bonds (distance) C4'-P energy: -70.413
bonds (distance) P-C4' energy: -57.623
flat angles C4'-P-C4' energy: -75.602
flat angles P-C4'-P energy: -53.600
tors. eta vs tors. theta energy: -114.826
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: 2, replica: 1
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -1263.330950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.330950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.737760 (E_RNA)
where:
Base-Base interactions energy: -899.873
where: short stacking energy: -380.734
Base-Backbone interact. energy: -0.774
local terms energy: -364.090842
where:
bonds (distance) C4'-P energy: -60.634
bonds (distance) P-C4' energy: -65.185
flat angles C4'-P-C4' energy: -82.086
flat angles P-C4'-P energy: -49.878
tors. eta vs tors. theta energy: -106.307
Dist. restrs. and SS energy: 1.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -1273.760521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.760521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.539697 (E_RNA)
where:
Base-Base interactions energy: -899.899
where: short stacking energy: -379.794
Base-Backbone interact. energy: -1.792
local terms energy: -372.848843
where:
bonds (distance) C4'-P energy: -66.102
bonds (distance) P-C4' energy: -65.377
flat angles C4'-P-C4' energy: -68.096
flat angles P-C4'-P energy: -52.716
tors. eta vs tors. theta energy: -120.558
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: 4, replica: 7
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -1241.628142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.628142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.090214 (E_RNA)
where:
Base-Base interactions energy: -888.235
where: short stacking energy: -368.255
Base-Backbone interact. energy: -0.352
local terms energy: -353.503515
where:
bonds (distance) C4'-P energy: -59.648
bonds (distance) P-C4' energy: -50.558
flat angles C4'-P-C4' energy: -78.725
flat angles P-C4'-P energy: -54.649
tors. eta vs tors. theta energy: -109.924
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: 6
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -1149.358616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.358616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.700753 (E_RNA)
where:
Base-Base interactions energy: -816.542
where: short stacking energy: -322.614
Base-Backbone interact. energy: 1.092
local terms energy: -335.250280
where:
bonds (distance) C4'-P energy: -54.706
bonds (distance) P-C4' energy: -68.896
flat angles C4'-P-C4' energy: -69.103
flat angles P-C4'-P energy: -48.897
tors. eta vs tors. theta energy: -93.649
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: 6, replica: 9
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -1146.301549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.301549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.559911 (E_RNA)
where:
Base-Base interactions energy: -820.451
where: short stacking energy: -325.283
Base-Backbone interact. energy: -0.913
local terms energy: -326.195081
where:
bonds (distance) C4'-P energy: -56.386
bonds (distance) P-C4' energy: -58.978
flat angles C4'-P-C4' energy: -64.129
flat angles P-C4'-P energy: -49.332
tors. eta vs tors. theta energy: -97.369
Dist. restrs. and SS energy: 1.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -1104.013993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.013993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.598834 (E_RNA)
where:
Base-Base interactions energy: -781.076
where: short stacking energy: -315.819
Base-Backbone interact. energy: -0.177
local terms energy: -323.346142
where:
bonds (distance) C4'-P energy: -47.935
bonds (distance) P-C4' energy: -69.419
flat angles C4'-P-C4' energy: -64.908
flat angles P-C4'-P energy: -47.918
tors. eta vs tors. theta energy: -93.167
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: 8, replica: 4
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -1099.222333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.222333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.176820 (E_RNA)
where:
Base-Base interactions energy: -800.270
where: short stacking energy: -314.970
Base-Backbone interact. energy: -0.870
local terms energy: -299.036449
where:
bonds (distance) C4'-P energy: -57.160
bonds (distance) P-C4' energy: -45.184
flat angles C4'-P-C4' energy: -61.784
flat angles P-C4'-P energy: -42.970
tors. eta vs tors. theta energy: -91.939
Dist. restrs. and SS energy: 0.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -1006.585865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.585865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.782266 (E_RNA)
where:
Base-Base interactions energy: -716.825
where: short stacking energy: -283.792
Base-Backbone interact. energy: -1.001
local terms energy: -292.956839
where:
bonds (distance) C4'-P energy: -46.692
bonds (distance) P-C4' energy: -55.392
flat angles C4'-P-C4' energy: -66.340
flat angles P-C4'-P energy: -44.147
tors. eta vs tors. theta energy: -80.386
Dist. restrs. and SS energy: 4.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -1033.424630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.424630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.694471 (E_RNA)
where:
Base-Base interactions energy: -751.925
where: short stacking energy: -293.972
Base-Backbone interact. energy: -0.931
local terms energy: -281.837952
where:
bonds (distance) C4'-P energy: -51.555
bonds (distance) P-C4' energy: -44.269
flat angles C4'-P-C4' energy: -57.449
flat angles P-C4'-P energy: -44.042
tors. eta vs tors. theta energy: -84.524
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: 1, replica: 2
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -1305.390490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.390490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.140263 (E_RNA)
where:
Base-Base interactions energy: -927.868
where: short stacking energy: -381.913
Base-Backbone interact. energy: -0.194
local terms energy: -378.078714
where:
bonds (distance) C4'-P energy: -66.223
bonds (distance) P-C4' energy: -71.166
flat angles C4'-P-C4' energy: -80.428
flat angles P-C4'-P energy: -44.394
tors. eta vs tors. theta energy: -115.867
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: 2, replica: 8
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -1279.900980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.900980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.693507 (E_RNA)
where:
Base-Base interactions energy: -909.046
where: short stacking energy: -373.039
Base-Backbone interact. energy: 0.322
local terms energy: -371.970143
where:
bonds (distance) C4'-P energy: -56.648
bonds (distance) P-C4' energy: -63.234
flat angles C4'-P-C4' energy: -75.288
flat angles P-C4'-P energy: -59.238
tors. eta vs tors. theta energy: -117.561
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: 3, replica: 1
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -1256.344221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.344221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.091917 (E_RNA)
where:
Base-Base interactions energy: -890.237
where: short stacking energy: -362.221
Base-Backbone interact. energy: -0.495
local terms energy: -366.359410
where:
bonds (distance) C4'-P energy: -62.723
bonds (distance) P-C4' energy: -62.174
flat angles C4'-P-C4' energy: -78.981
flat angles P-C4'-P energy: -53.344
tors. eta vs tors. theta energy: -109.138
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: 7
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -1211.947887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.947887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.239748 (E_RNA)
where:
Base-Base interactions energy: -846.479
where: short stacking energy: -352.400
Base-Backbone interact. energy: -0.687
local terms energy: -366.073616
where:
bonds (distance) C4'-P energy: -67.695
bonds (distance) P-C4' energy: -65.886
flat angles C4'-P-C4' energy: -75.577
flat angles P-C4'-P energy: -53.752
tors. eta vs tors. theta energy: -103.164
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: 5, replica: 6
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -1160.159423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.159423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.115145 (E_RNA)
where:
Base-Base interactions energy: -802.412
where: short stacking energy: -314.518
Base-Backbone interact. energy: -0.903
local terms energy: -357.799887
where:
bonds (distance) C4'-P energy: -57.359
bonds (distance) P-C4' energy: -68.382
flat angles C4'-P-C4' energy: -80.675
flat angles P-C4'-P energy: -56.220
tors. eta vs tors. theta energy: -95.164
Dist. restrs. and SS energy: 0.956 (S_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: 307
Temperature: 1.150000
Total energy: -1159.157085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.157085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.001559 (E_RNA)
where:
Base-Base interactions energy: -821.443
where: short stacking energy: -329.151
Base-Backbone interact. energy: -0.469
local terms energy: -339.148542
where:
bonds (distance) C4'-P energy: -62.122
bonds (distance) P-C4' energy: -61.262
flat angles C4'-P-C4' energy: -67.897
flat angles P-C4'-P energy: -47.333
tors. eta vs tors. theta energy: -100.535
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -1078.641338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.641338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.384841 (E_RNA)
where:
Base-Base interactions energy: -770.812
where: short stacking energy: -301.025
Base-Backbone interact. energy: 2.621
local terms energy: -311.193900
where:
bonds (distance) C4'-P energy: -67.657
bonds (distance) P-C4' energy: -45.978
flat angles C4'-P-C4' energy: -73.062
flat angles P-C4'-P energy: -36.626
tors. eta vs tors. theta energy: -87.870
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: 4
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -1092.329511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.329511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.340098 (E_RNA)
where:
Base-Base interactions energy: -786.312
where: short stacking energy: -306.208
Base-Backbone interact. energy: -0.790
local terms energy: -309.256480
where:
bonds (distance) C4'-P energy: -48.127
bonds (distance) P-C4' energy: -55.255
flat angles C4'-P-C4' energy: -65.041
flat angles P-C4'-P energy: -45.406
tors. eta vs tors. theta energy: -95.427
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.018 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 307
Temperature: 1.300000
Total energy: -971.904435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.904435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.296352 (E_RNA)
where:
Base-Base interactions energy: -698.143
where: short stacking energy: -279.997
Base-Backbone interact. energy: -0.994
local terms energy: -278.159861
where:
bonds (distance) C4'-P energy: -46.697
bonds (distance) P-C4' energy: -47.462
flat angles C4'-P-C4' energy: -63.306
flat angles P-C4'-P energy: -41.620
tors. eta vs tors. theta energy: -79.076
Dist. restrs. and SS energy: 5.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -1004.148792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.148792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.052930 (E_RNA)
where:
Base-Base interactions energy: -725.206
where: short stacking energy: -279.097
Base-Backbone interact. energy: -0.356
local terms energy: -279.490343
where:
bonds (distance) C4'-P energy: -54.339
bonds (distance) P-C4' energy: -54.256
flat angles C4'-P-C4' energy: -60.428
flat angles P-C4'-P energy: -27.060
tors. eta vs tors. theta energy: -83.407
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: 1, replica: 8
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -1312.530879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.530879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.530803 (E_RNA)
where:
Base-Base interactions energy: -939.818
where: short stacking energy: -389.091
Base-Backbone interact. energy: -0.877
local terms energy: -372.836036
where:
bonds (distance) C4'-P energy: -60.527
bonds (distance) P-C4' energy: -65.800
flat angles C4'-P-C4' energy: -73.904
flat angles P-C4'-P energy: -59.048
tors. eta vs tors. theta energy: -113.556
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: 2, replica: 2
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -1273.897694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.897694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.039945 (E_RNA)
where:
Base-Base interactions energy: -884.425
where: short stacking energy: -360.199
Base-Backbone interact. energy: -0.648
local terms energy: -389.967029
where:
bonds (distance) C4'-P energy: -64.174
bonds (distance) P-C4' energy: -69.751
flat angles C4'-P-C4' energy: -78.618
flat angles P-C4'-P energy: -61.060
tors. eta vs tors. theta energy: -116.364
Dist. restrs. and SS energy: 1.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -1255.507085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.507085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.161077 (E_RNA)
where:
Base-Base interactions energy: -887.514
where: short stacking energy: -361.365
Base-Backbone interact. energy: 0.659
local terms energy: -369.306432
where:
bonds (distance) C4'-P energy: -61.529
bonds (distance) P-C4' energy: -66.465
flat angles C4'-P-C4' energy: -80.444
flat angles P-C4'-P energy: -56.144
tors. eta vs tors. theta energy: -104.726
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: 4, replica: 7
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -1211.152421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.152421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.625112 (E_RNA)
where:
Base-Base interactions energy: -854.062
where: short stacking energy: -341.372
Base-Backbone interact. energy: -1.043
local terms energy: -356.520241
where:
bonds (distance) C4'-P energy: -57.014
bonds (distance) P-C4' energy: -72.201
flat angles C4'-P-C4' energy: -71.864
flat angles P-C4'-P energy: -46.786
tors. eta vs tors. theta energy: -108.655
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: 5, replica: 6
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -1153.494461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.494461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.453161 (E_RNA)
where:
Base-Base interactions energy: -828.638
where: short stacking energy: -326.982
Base-Backbone interact. energy: -0.975
local terms energy: -324.839891
where:
bonds (distance) C4'-P energy: -56.608
bonds (distance) P-C4' energy: -57.736
flat angles C4'-P-C4' energy: -66.363
flat angles P-C4'-P energy: -43.318
tors. eta vs tors. theta energy: -100.814
Dist. restrs. and SS energy: 0.959 (S_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: 308
Temperature: 1.150000
Total energy: -1151.878975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.878975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.652451 (E_RNA)
where:
Base-Base interactions energy: -814.907
where: short stacking energy: -320.042
Base-Backbone interact. energy: -0.874
local terms energy: -337.871094
where:
bonds (distance) C4'-P energy: -50.927
bonds (distance) P-C4' energy: -58.704
flat angles C4'-P-C4' energy: -72.641
flat angles P-C4'-P energy: -47.460
tors. eta vs tors. theta energy: -108.138
Dist. restrs. and SS energy: 1.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -1090.094548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.094548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.986414 (E_RNA)
where:
Base-Base interactions energy: -772.989
where: short stacking energy: -297.432
Base-Backbone interact. energy: -0.143
local terms energy: -317.854597
where:
bonds (distance) C4'-P energy: -60.802
bonds (distance) P-C4' energy: -65.273
flat angles C4'-P-C4' energy: -68.469
flat angles P-C4'-P energy: -40.332
tors. eta vs tors. theta energy: -82.979
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -1051.765119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.765119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.714028 (E_RNA)
where:
Base-Base interactions energy: -768.372
where: short stacking energy: -304.641
Base-Backbone interact. energy: -0.390
local terms energy: -285.132388
where:
bonds (distance) C4'-P energy: -44.768
bonds (distance) P-C4' energy: -47.244
flat angles C4'-P-C4' energy: -63.241
flat angles P-C4'-P energy: -42.293
tors. eta vs tors. theta energy: -87.586
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -1027.194089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.194089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.377123 (E_RNA)
where:
Base-Base interactions energy: -731.889
where: short stacking energy: -284.142
Base-Backbone interact. energy: -2.281
local terms energy: -296.207375
where:
bonds (distance) C4'-P energy: -53.265
bonds (distance) P-C4' energy: -59.166
flat angles C4'-P-C4' energy: -58.357
flat angles P-C4'-P energy: -45.769
tors. eta vs tors. theta energy: -79.651
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: 10, replica: 3
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -929.878727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.878727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.362825 (E_RNA)
where:
Base-Base interactions energy: -672.600
where: short stacking energy: -247.043
Base-Backbone interact. energy: -0.130
local terms energy: -263.632523
where:
bonds (distance) C4'-P energy: -64.518
bonds (distance) P-C4' energy: -52.129
flat angles C4'-P-C4' energy: -60.081
flat angles P-C4'-P energy: -27.757
tors. eta vs tors. theta energy: -59.146
Dist. restrs. and SS energy: 6.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -1297.313032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.313032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.290885 (E_RNA)
where:
Base-Base interactions energy: -905.204
where: short stacking energy: -374.370
Base-Backbone interact. energy: -2.321
local terms energy: -390.766487
where:
bonds (distance) C4'-P energy: -63.357
bonds (distance) P-C4' energy: -68.064
flat angles C4'-P-C4' energy: -84.950
flat angles P-C4'-P energy: -56.139
tors. eta vs tors. theta energy: -118.257
Dist. restrs. and SS energy: 0.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -1291.736607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.736607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.179420 (E_RNA)
where:
Base-Base interactions energy: -918.854
where: short stacking energy: -373.974
Base-Backbone interact. energy: -0.318
local terms energy: -373.007411
where:
bonds (distance) C4'-P energy: -62.956
bonds (distance) P-C4' energy: -66.561
flat angles C4'-P-C4' energy: -78.976
flat angles P-C4'-P energy: -51.905
tors. eta vs tors. theta energy: -112.609
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: 3, replica: 2
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -1262.045061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.045061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.616363 (E_RNA)
where:
Base-Base interactions energy: -897.140
where: short stacking energy: -371.112
Base-Backbone interact. energy: -0.884
local terms energy: -364.591490
where:
bonds (distance) C4'-P energy: -61.100
bonds (distance) P-C4' energy: -57.361
flat angles C4'-P-C4' energy: -76.626
flat angles P-C4'-P energy: -54.122
tors. eta vs tors. theta energy: -115.382
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: 6
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -1187.849325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.849325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.583137 (E_RNA)
where:
Base-Base interactions energy: -846.850
where: short stacking energy: -344.551
Base-Backbone interact. energy: -1.829
local terms energy: -339.904166
where:
bonds (distance) C4'-P energy: -50.681
bonds (distance) P-C4' energy: -61.883
flat angles C4'-P-C4' energy: -73.239
flat angles P-C4'-P energy: -49.375
tors. eta vs tors. theta energy: -104.727
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -1182.047111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.047111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.777544 (E_RNA)
where:
Base-Base interactions energy: -842.325
where: short stacking energy: -323.724
Base-Backbone interact. energy: 0.281
local terms energy: -340.734162
where:
bonds (distance) C4'-P energy: -52.262
bonds (distance) P-C4' energy: -64.114
flat angles C4'-P-C4' energy: -72.640
flat angles P-C4'-P energy: -43.896
tors. eta vs tors. theta energy: -107.821
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: 6, replica: 9
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -1150.682317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.682317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.023113 (E_RNA)
where:
Base-Base interactions energy: -825.638
where: short stacking energy: -330.565
Base-Backbone interact. energy: -1.266
local terms energy: -325.900573
where:
bonds (distance) C4'-P energy: -62.467
bonds (distance) P-C4' energy: -49.400
flat angles C4'-P-C4' energy: -66.711
flat angles P-C4'-P energy: -43.838
tors. eta vs tors. theta energy: -103.486
Dist. restrs. and SS energy: 1.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -1115.310741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.310741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.173374 (E_RNA)
where:
Base-Base interactions energy: -783.687
where: short stacking energy: -310.266
Base-Backbone interact. energy: -1.356
local terms energy: -331.130094
where:
bonds (distance) C4'-P energy: -54.570
bonds (distance) P-C4' energy: -67.121
flat angles C4'-P-C4' energy: -73.952
flat angles P-C4'-P energy: -42.069
tors. eta vs tors. theta energy: -93.418
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: 4
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -1082.426123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.426123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.495077 (E_RNA)
where:
Base-Base interactions energy: -756.344
where: short stacking energy: -297.457
Base-Backbone interact. energy: -0.851
local terms energy: -327.299829
where:
bonds (distance) C4'-P energy: -64.471
bonds (distance) P-C4' energy: -68.530
flat angles C4'-P-C4' energy: -63.528
flat angles P-C4'-P energy: -36.308
tors. eta vs tors. theta energy: -94.462
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: 10
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -1052.539043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.539043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.790931 (E_RNA)
where:
Base-Base interactions energy: -731.729
where: short stacking energy: -284.504
Base-Backbone interact. energy: -0.165
local terms energy: -323.896804
where:
bonds (distance) C4'-P energy: -59.404
bonds (distance) P-C4' energy: -54.068
flat angles C4'-P-C4' energy: -70.171
flat angles P-C4'-P energy: -48.731
tors. eta vs tors. theta energy: -91.523
Dist. restrs. and SS energy: 3.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -942.743500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.743500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.701118 (E_RNA)
where:
Base-Base interactions energy: -696.501
where: short stacking energy: -259.162
Base-Backbone interact. energy: 4.262
local terms energy: -254.462292
where:
bonds (distance) C4'-P energy: -54.822
bonds (distance) P-C4' energy: -50.519
flat angles C4'-P-C4' energy: -54.847
flat angles P-C4'-P energy: -30.996
tors. eta vs tors. theta energy: -63.280
Dist. restrs. and SS energy: 3.958 (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: 1
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -1309.484566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.484566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.108949 (E_RNA)
where:
Base-Base interactions energy: -913.622
where: short stacking energy: -377.426
Base-Backbone interact. energy: -0.609
local terms energy: -395.878386
where:
bonds (distance) C4'-P energy: -67.484
bonds (distance) P-C4' energy: -66.591
flat angles C4'-P-C4' energy: -81.996
flat angles P-C4'-P energy: -60.453
tors. eta vs tors. theta energy: -119.354
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: 2, replica: 8
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -1276.903863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.903863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.430860 (E_RNA)
where:
Base-Base interactions energy: -903.126
where: short stacking energy: -369.476
Base-Backbone interact. energy: -0.473
local terms energy: -373.832343
where:
bonds (distance) C4'-P energy: -52.298
bonds (distance) P-C4' energy: -72.421
flat angles C4'-P-C4' energy: -80.544
flat angles P-C4'-P energy: -52.610
tors. eta vs tors. theta energy: -115.959
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: 3, replica: 6
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -1214.195557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.195557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.572311 (E_RNA)
where:
Base-Base interactions energy: -853.958
where: short stacking energy: -347.766
Base-Backbone interact. energy: -1.092
local terms energy: -360.521818
where:
bonds (distance) C4'-P energy: -65.812
bonds (distance) P-C4' energy: -65.034
flat angles C4'-P-C4' energy: -76.319
flat angles P-C4'-P energy: -51.191
tors. eta vs tors. theta energy: -102.166
Dist. restrs. and SS energy: 1.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -1236.048231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.048231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.715957 (E_RNA)
where:
Base-Base interactions energy: -884.662
where: short stacking energy: -359.997
Base-Backbone interact. energy: -1.704
local terms energy: -350.349768
where:
bonds (distance) C4'-P energy: -57.812
bonds (distance) P-C4' energy: -53.658
flat angles C4'-P-C4' energy: -71.140
flat angles P-C4'-P energy: -56.163
tors. eta vs tors. theta energy: -111.576
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: 5, replica: 9
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -1182.088958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.088958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.797763 (E_RNA)
where:
Base-Base interactions energy: -839.108
where: short stacking energy: -351.650
Base-Backbone interact. energy: -0.618
local terms energy: -344.071794
where:
bonds (distance) C4'-P energy: -50.344
bonds (distance) P-C4' energy: -65.089
flat angles C4'-P-C4' energy: -76.660
flat angles P-C4'-P energy: -46.872
tors. eta vs tors. theta energy: -105.106
Dist. restrs. and SS energy: 1.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -1182.624001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.624001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.475066 (E_RNA)
where:
Base-Base interactions energy: -863.796
where: short stacking energy: -353.867
Base-Backbone interact. energy: -1.702
local terms energy: -317.976734
where:
bonds (distance) C4'-P energy: -38.915
bonds (distance) P-C4' energy: -46.798
flat angles C4'-P-C4' energy: -68.921
flat angles P-C4'-P energy: -60.496
tors. eta vs tors. theta energy: -102.847
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: 7, replica: 4
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -1079.138819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.138819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.033534 (E_RNA)
where:
Base-Base interactions energy: -793.984
where: short stacking energy: -305.221
Base-Backbone interact. energy: -0.154
local terms energy: -288.895636
where:
bonds (distance) C4'-P energy: -39.573
bonds (distance) P-C4' energy: -49.030
flat angles C4'-P-C4' energy: -69.382
flat angles P-C4'-P energy: -39.096
tors. eta vs tors. theta energy: -91.815
Dist. restrs. and SS energy: 3.895 (S_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: 310
Temperature: 1.250000
Total energy: -1069.257636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.257636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.496257 (E_RNA)
where:
Base-Base interactions energy: -757.305
where: short stacking energy: -297.790
Base-Backbone interact. energy: 2.403
local terms energy: -316.594070
where:
bonds (distance) C4'-P energy: -58.188
bonds (distance) P-C4' energy: -60.483
flat angles C4'-P-C4' energy: -65.471
flat angles P-C4'-P energy: -39.832
tors. eta vs tors. theta energy: -92.621
Dist. restrs. and SS energy: 2.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -1018.181486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.181486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.663901 (E_RNA)
where:
Base-Base interactions energy: -729.026
where: short stacking energy: -292.290
Base-Backbone interact. energy: -0.703
local terms energy: -289.934405
where:
bonds (distance) C4'-P energy: -45.389
bonds (distance) P-C4' energy: -55.728
flat angles C4'-P-C4' energy: -69.310
flat angles P-C4'-P energy: -37.954
tors. eta vs tors. theta energy: -81.553
Dist. restrs. and SS energy: 1.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -968.695040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.695040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.789361 (E_RNA)
where:
Base-Base interactions energy: -689.892
where: short stacking energy: -280.201
Base-Backbone interact. energy: -1.231
local terms energy: -284.666467
where:
bonds (distance) C4'-P energy: -60.194
bonds (distance) P-C4' energy: -55.973
flat angles C4'-P-C4' energy: -50.601
flat angles P-C4'-P energy: -40.502
tors. eta vs tors. theta energy: -77.396
Dist. restrs. and SS energy: 7.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -1305.222425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.222425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.959639 (E_RNA)
where:
Base-Base interactions energy: -925.519
where: short stacking energy: -388.447
Base-Backbone interact. energy: -0.197
local terms energy: -380.243864
where:
bonds (distance) C4'-P energy: -62.871
bonds (distance) P-C4' energy: -64.992
flat angles C4'-P-C4' energy: -81.950
flat angles P-C4'-P energy: -54.354
tors. eta vs tors. theta energy: -116.076
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: 2, replica: 8
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -1290.225521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.225521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.300075 (E_RNA)
where:
Base-Base interactions energy: -908.669
where: short stacking energy: -368.561
Base-Backbone interact. energy: 1.063
local terms energy: -383.694161
where:
bonds (distance) C4'-P energy: -55.190
bonds (distance) P-C4' energy: -78.509
flat angles C4'-P-C4' energy: -79.576
flat angles P-C4'-P energy: -56.259
tors. eta vs tors. theta energy: -114.162
Dist. restrs. and SS energy: 1.075 (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: 6
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -1222.517090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.517090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.515763 (E_RNA)
where:
Base-Base interactions energy: -871.105
where: short stacking energy: -366.638
Base-Backbone interact. energy: -3.353
local terms energy: -349.697504
where:
bonds (distance) C4'-P energy: -59.495
bonds (distance) P-C4' energy: -49.272
flat angles C4'-P-C4' energy: -77.284
flat angles P-C4'-P energy: -48.469
tors. eta vs tors. theta energy: -115.177
Dist. restrs. and SS energy: 0.999 (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: 2
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -1241.266419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.266419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.485129 (E_RNA)
where:
Base-Base interactions energy: -881.857
where: short stacking energy: -334.675
Base-Backbone interact. energy: -1.058
local terms energy: -359.570144
where:
bonds (distance) C4'-P energy: -62.688
bonds (distance) P-C4' energy: -63.142
flat angles C4'-P-C4' energy: -77.989
flat angles P-C4'-P energy: -52.982
tors. eta vs tors. theta energy: -102.770
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: 5, replica: 9
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -1164.392365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.392365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.046787 (E_RNA)
where:
Base-Base interactions energy: -828.387
where: short stacking energy: -330.040
Base-Backbone interact. energy: -0.492
local terms energy: -336.167554
where:
bonds (distance) C4'-P energy: -46.819
bonds (distance) P-C4' energy: -68.282
flat angles C4'-P-C4' energy: -67.220
flat angles P-C4'-P energy: -52.147
tors. eta vs tors. theta energy: -101.700
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: 6, replica: 7
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -1176.500313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.500313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.663023 (E_RNA)
where:
Base-Base interactions energy: -823.381
where: short stacking energy: -333.830
Base-Backbone interact. energy: -2.417
local terms energy: -351.864800
where:
bonds (distance) C4'-P energy: -56.982
bonds (distance) P-C4' energy: -64.016
flat angles C4'-P-C4' energy: -76.196
flat angles P-C4'-P energy: -48.730
tors. eta vs tors. theta energy: -105.941
Dist. restrs. and SS energy: 1.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -1075.263979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.263979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.804951 (E_RNA)
where:
Base-Base interactions energy: -756.305
where: short stacking energy: -295.096
Base-Backbone interact. energy: -1.296
local terms energy: -319.204179
where:
bonds (distance) C4'-P energy: -60.693
bonds (distance) P-C4' energy: -57.099
flat angles C4'-P-C4' energy: -69.755
flat angles P-C4'-P energy: -42.417
tors. eta vs tors. theta energy: -89.241
Dist. restrs. and SS energy: 1.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -1049.930687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.930687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.506185 (E_RNA)
where:
Base-Base interactions energy: -747.395
where: short stacking energy: -292.448
Base-Backbone interact. energy: 1.104
local terms energy: -307.214781
where:
bonds (distance) C4'-P energy: -53.758
bonds (distance) P-C4' energy: -56.227
flat angles C4'-P-C4' energy: -64.260
flat angles P-C4'-P energy: -50.270
tors. eta vs tors. theta energy: -82.699
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: 9, replica: 10
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -1048.655988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.655988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.884288 (E_RNA)
where:
Base-Base interactions energy: -749.033
where: short stacking energy: -302.618
Base-Backbone interact. energy: -0.732
local terms energy: -300.119892
where:
bonds (distance) C4'-P energy: -50.600
bonds (distance) P-C4' energy: -60.916
flat angles C4'-P-C4' energy: -59.157
flat angles P-C4'-P energy: -44.946
tors. eta vs tors. theta energy: -84.500
Dist. restrs. and SS energy: 1.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -934.460578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.460578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.225140 (E_RNA)
where:
Base-Base interactions energy: -671.522
where: short stacking energy: -258.134
Base-Backbone interact. energy: -1.766
local terms energy: -264.937498
where:
bonds (distance) C4'-P energy: -52.830
bonds (distance) P-C4' energy: -55.912
flat angles C4'-P-C4' energy: -57.289
flat angles P-C4'-P energy: -19.774
tors. eta vs tors. theta energy: -79.132
Dist. restrs. and SS energy: 3.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -1297.492421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.492421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.843066 (E_RNA)
where:
Base-Base interactions energy: -918.976
where: short stacking energy: -363.650
Base-Backbone interact. energy: -1.377
local terms energy: -377.489798
where:
bonds (distance) C4'-P energy: -64.084
bonds (distance) P-C4' energy: -64.742
flat angles C4'-P-C4' energy: -80.608
flat angles P-C4'-P energy: -54.139
tors. eta vs tors. theta energy: -113.916
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: 1
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -1292.890024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.890024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.357158 (E_RNA)
where:
Base-Base interactions energy: -910.937
where: short stacking energy: -364.518
Base-Backbone interact. energy: 0.608
local terms energy: -383.027994
where:
bonds (distance) C4'-P energy: -64.354
bonds (distance) P-C4' energy: -75.193
flat angles C4'-P-C4' energy: -79.785
flat angles P-C4'-P energy: -46.559
tors. eta vs tors. theta energy: -117.137
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: 312
Temperature: 1.000000
Total energy: -1265.727080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.727080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.729585 (E_RNA)
where:
Base-Base interactions energy: -898.580
where: short stacking energy: -365.094
Base-Backbone interact. energy: 0.156
local terms energy: -368.306113
where:
bonds (distance) C4'-P energy: -59.130
bonds (distance) P-C4' energy: -74.475
flat angles C4'-P-C4' energy: -72.307
flat angles P-C4'-P energy: -51.512
tors. eta vs tors. theta energy: -110.882
Dist. restrs. and SS energy: 1.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -1216.147037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.147037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.804368 (E_RNA)
where:
Base-Base interactions energy: -854.005
where: short stacking energy: -345.012
Base-Backbone interact. energy: -1.222
local terms energy: -361.577745
where:
bonds (distance) C4'-P energy: -58.476
bonds (distance) P-C4' energy: -52.210
flat angles C4'-P-C4' energy: -74.634
flat angles P-C4'-P energy: -66.164
tors. eta vs tors. theta energy: -110.095
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: 5, replica: 7
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -1190.078424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.078424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.620209 (E_RNA)
where:
Base-Base interactions energy: -836.407
where: short stacking energy: -339.450
Base-Backbone interact. energy: -1.943
local terms energy: -353.270003
where:
bonds (distance) C4'-P energy: -58.903
bonds (distance) P-C4' energy: -63.801
flat angles C4'-P-C4' energy: -77.328
flat angles P-C4'-P energy: -47.076
tors. eta vs tors. theta energy: -106.163
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: 6, replica: 9
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -1133.102887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.102887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.167002 (E_RNA)
where:
Base-Base interactions energy: -788.454
where: short stacking energy: -325.508
Base-Backbone interact. energy: -0.665
local terms energy: -345.047864
where:
bonds (distance) C4'-P energy: -59.768
bonds (distance) P-C4' energy: -72.453
flat angles C4'-P-C4' energy: -61.174
flat angles P-C4'-P energy: -48.769
tors. eta vs tors. theta energy: -102.884
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: 7, replica: 4
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -1080.325260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.325260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.999835 (E_RNA)
where:
Base-Base interactions energy: -799.154
where: short stacking energy: -322.819
Base-Backbone interact. energy: -0.285
local terms energy: -281.560048
where:
bonds (distance) C4'-P energy: -43.947
bonds (distance) P-C4' energy: -44.771
flat angles C4'-P-C4' energy: -58.600
flat angles P-C4'-P energy: -43.658
tors. eta vs tors. theta energy: -90.584
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: 5
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -1049.495025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.495025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.483652 (E_RNA)
where:
Base-Base interactions energy: -773.319
where: short stacking energy: -293.309
Base-Backbone interact. energy: -0.672
local terms energy: -277.492698
where:
bonds (distance) C4'-P energy: -44.137
bonds (distance) P-C4' energy: -52.928
flat angles C4'-P-C4' energy: -56.180
flat angles P-C4'-P energy: -39.983
tors. eta vs tors. theta energy: -84.265
Dist. restrs. and SS energy: 1.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -1045.432150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.432150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.565733 (E_RNA)
where:
Base-Base interactions energy: -739.930
where: short stacking energy: -293.648
Base-Backbone interact. energy: -0.774
local terms energy: -306.861486
where:
bonds (distance) C4'-P energy: -46.775
bonds (distance) P-C4' energy: -60.670
flat angles C4'-P-C4' energy: -54.884
flat angles P-C4'-P energy: -50.195
tors. eta vs tors. theta energy: -94.338
Dist. restrs. and SS energy: 2.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -942.637522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.637522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.097315 (E_RNA)
where:
Base-Base interactions energy: -707.724
where: short stacking energy: -269.174
Base-Backbone interact. energy: -0.423
local terms energy: -236.949960
where:
bonds (distance) C4'-P energy: -25.381
bonds (distance) P-C4' energy: -52.837
flat angles C4'-P-C4' energy: -53.507
flat angles P-C4'-P energy: -35.243
tors. eta vs tors. theta energy: -69.982
Dist. restrs. and SS energy: 2.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -1296.572947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.572947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.861359 (E_RNA)
where:
Base-Base interactions energy: -917.804
where: short stacking energy: -371.390
Base-Backbone interact. energy: -1.251
local terms energy: -377.805961
where:
bonds (distance) C4'-P energy: -65.664
bonds (distance) P-C4' energy: -63.642
flat angles C4'-P-C4' energy: -79.782
flat angles P-C4'-P energy: -56.394
tors. eta vs tors. theta energy: -112.324
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: 1
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -1262.364064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.364064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.027363 (E_RNA)
where:
Base-Base interactions energy: -898.528
where: short stacking energy: -374.734
Base-Backbone interact. energy: -0.675
local terms energy: -363.824470
where:
bonds (distance) C4'-P energy: -52.032
bonds (distance) P-C4' energy: -63.912
flat angles C4'-P-C4' energy: -78.454
flat angles P-C4'-P energy: -58.155
tors. eta vs tors. theta energy: -111.272
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: 3, replica: 2
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -1277.416759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.416759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.077282 (E_RNA)
where:
Base-Base interactions energy: -909.310
where: short stacking energy: -384.091
Base-Backbone interact. energy: -0.477
local terms energy: -369.290934
where:
bonds (distance) C4'-P energy: -57.222
bonds (distance) P-C4' energy: -56.628
flat angles C4'-P-C4' energy: -83.836
flat angles P-C4'-P energy: -52.508
tors. eta vs tors. theta energy: -119.097
Dist. restrs. and SS energy: 1.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -1220.418603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.418603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.648135 (E_RNA)
where:
Base-Base interactions energy: -871.363
where: short stacking energy: -346.495
Base-Backbone interact. energy: -0.928
local terms energy: -349.356515
where:
bonds (distance) C4'-P energy: -58.149
bonds (distance) P-C4' energy: -70.258
flat angles C4'-P-C4' energy: -67.889
flat angles P-C4'-P energy: -47.172
tors. eta vs tors. theta energy: -105.888
Dist. restrs. and SS energy: 1.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -1177.094581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.094581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.781320 (E_RNA)
where:
Base-Base interactions energy: -830.954
where: short stacking energy: -337.959
Base-Backbone interact. energy: -2.241
local terms energy: -344.864550
where:
bonds (distance) C4'-P energy: -62.820
bonds (distance) P-C4' energy: -46.447
flat angles C4'-P-C4' energy: -74.239
flat angles P-C4'-P energy: -58.019
tors. eta vs tors. theta energy: -103.340
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -1080.684993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.684993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.272667 (E_RNA)
where:
Base-Base interactions energy: -771.858
where: short stacking energy: -299.401
Base-Backbone interact. energy: -0.250
local terms energy: -313.257280
where:
bonds (distance) C4'-P energy: -57.970
bonds (distance) P-C4' energy: -58.484
flat angles C4'-P-C4' energy: -67.645
flat angles P-C4'-P energy: -43.172
tors. eta vs tors. theta energy: -85.985
Dist. restrs. and SS energy: 3.588 (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: 9
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -1116.795637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.795637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.312746 (E_RNA)
where:
Base-Base interactions energy: -794.181
where: short stacking energy: -313.612
Base-Backbone interact. energy: -1.375
local terms energy: -323.607292
where:
bonds (distance) C4'-P energy: -62.998
bonds (distance) P-C4' energy: -56.350
flat angles C4'-P-C4' energy: -68.404
flat angles P-C4'-P energy: -44.282
tors. eta vs tors. theta energy: -91.573
Dist. restrs. and SS energy: 1.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -1080.279744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.279744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.060864 (E_RNA)
where:
Base-Base interactions energy: -769.897
where: short stacking energy: -315.238
Base-Backbone interact. energy: 1.483
local terms energy: -313.647121
where:
bonds (distance) C4'-P energy: -55.715
bonds (distance) P-C4' energy: -49.066
flat angles C4'-P-C4' energy: -63.982
flat angles P-C4'-P energy: -51.230
tors. eta vs tors. theta energy: -93.654
Dist. restrs. and SS energy: 1.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -1030.119344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.119344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.438769 (E_RNA)
where:
Base-Base interactions energy: -735.699
where: short stacking energy: -292.127
Base-Backbone interact. energy: -1.365
local terms energy: -294.375091
where:
bonds (distance) C4'-P energy: -56.522
bonds (distance) P-C4' energy: -48.217
flat angles C4'-P-C4' energy: -72.089
flat angles P-C4'-P energy: -32.881
tors. eta vs tors. theta energy: -84.666
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: 3
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -911.038552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.038552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.252812 (E_RNA)
where:
Base-Base interactions energy: -665.406
where: short stacking energy: -254.756
Base-Backbone interact. energy: -0.824
local terms energy: -249.022236
where:
bonds (distance) C4'-P energy: -49.159
bonds (distance) P-C4' energy: -50.959
flat angles C4'-P-C4' energy: -43.560
flat angles P-C4'-P energy: -37.438
tors. eta vs tors. theta energy: -67.906
Dist. restrs. and SS energy: 4.214 (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: 314
Temperature: 0.900000
Total energy: -1289.013148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.013148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.351440 (E_RNA)
where:
Base-Base interactions energy: -891.994
where: short stacking energy: -361.911
Base-Backbone interact. energy: -0.462
local terms energy: -396.895621
where:
bonds (distance) C4'-P energy: -73.418
bonds (distance) P-C4' energy: -75.360
flat angles C4'-P-C4' energy: -80.018
flat angles P-C4'-P energy: -52.034
tors. eta vs tors. theta energy: -116.066
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: 1
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -1252.816777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.816777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.833903 (E_RNA)
where:
Base-Base interactions energy: -891.717
where: short stacking energy: -370.583
Base-Backbone interact. energy: -1.099
local terms energy: -363.018344
where:
bonds (distance) C4'-P energy: -57.703
bonds (distance) P-C4' energy: -57.458
flat angles C4'-P-C4' energy: -78.619
flat angles P-C4'-P energy: -53.461
tors. eta vs tors. theta energy: -115.778
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: 3, replica: 7
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -1258.528460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.528460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.597386 (E_RNA)
where:
Base-Base interactions energy: -893.606
where: short stacking energy: -366.917
Base-Backbone interact. energy: 1.126
local terms energy: -367.116522
where:
bonds (distance) C4'-P energy: -49.080
bonds (distance) P-C4' energy: -64.766
flat angles C4'-P-C4' energy: -75.363
flat angles P-C4'-P energy: -60.295
tors. eta vs tors. theta energy: -117.612
Dist. restrs. and SS energy: 1.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -1234.361611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.361611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.782602 (E_RNA)
where:
Base-Base interactions energy: -865.903
where: short stacking energy: -348.853
Base-Backbone interact. energy: -0.508
local terms energy: -368.372492
where:
bonds (distance) C4'-P energy: -63.135
bonds (distance) P-C4' energy: -62.054
flat angles C4'-P-C4' energy: -73.582
flat angles P-C4'-P energy: -54.488
tors. eta vs tors. theta energy: -115.113
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: 5, replica: 6
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -1152.755650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.755650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.217856 (E_RNA)
where:
Base-Base interactions energy: -809.597
where: short stacking energy: -333.615
Base-Backbone interact. energy: -1.629
local terms energy: -344.076412
where:
bonds (distance) C4'-P energy: -62.270
bonds (distance) P-C4' energy: -64.135
flat angles C4'-P-C4' energy: -64.818
flat angles P-C4'-P energy: -47.997
tors. eta vs tors. theta energy: -104.857
Dist. restrs. and SS energy: 1.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -1112.623844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.623844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.272672 (E_RNA)
where:
Base-Base interactions energy: -801.433
where: short stacking energy: -319.540
Base-Backbone interact. energy: -1.161
local terms energy: -313.386567
where:
bonds (distance) C4'-P energy: -43.303
bonds (distance) P-C4' energy: -54.756
flat angles C4'-P-C4' energy: -70.189
flat angles P-C4'-P energy: -55.035
tors. eta vs tors. theta energy: -90.104
Dist. restrs. and SS energy: 1.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.708 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -1133.700764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.700764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.621237 (E_RNA)
where:
Base-Base interactions energy: -799.543
where: short stacking energy: -314.240
Base-Backbone interact. energy: 0.000
local terms energy: -335.078440
where:
bonds (distance) C4'-P energy: -56.653
bonds (distance) P-C4' energy: -56.214
flat angles C4'-P-C4' energy: -73.215
flat angles P-C4'-P energy: -45.818
tors. eta vs tors. theta energy: -103.179
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: 5
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -1077.766018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.766018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.862995 (E_RNA)
where:
Base-Base interactions energy: -757.849
where: short stacking energy: -302.885
Base-Backbone interact. energy: -0.738
local terms energy: -321.276587
where:
bonds (distance) C4'-P energy: -63.980
bonds (distance) P-C4' energy: -67.508
flat angles C4'-P-C4' energy: -53.437
flat angles P-C4'-P energy: -51.838
tors. eta vs tors. theta energy: -84.514
Dist. restrs. and SS energy: 2.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -978.507262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.507262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.858322 (E_RNA)
where:
Base-Base interactions energy: -709.747
where: short stacking energy: -261.245
Base-Backbone interact. energy: 4.072
local terms energy: -276.183635
where:
bonds (distance) C4'-P energy: -47.035
bonds (distance) P-C4' energy: -55.517
flat angles C4'-P-C4' energy: -59.409
flat angles P-C4'-P energy: -40.228
tors. eta vs tors. theta energy: -73.995
Dist. restrs. and SS energy: 3.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -1002.473295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.473295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.578879 (E_RNA)
where:
Base-Base interactions energy: -734.877
where: short stacking energy: -279.490
Base-Backbone interact. energy: -1.434
local terms energy: -269.267561
where:
bonds (distance) C4'-P energy: -42.742
bonds (distance) P-C4' energy: -59.583
flat angles C4'-P-C4' energy: -60.635
flat angles P-C4'-P energy: -22.316
tors. eta vs tors. theta energy: -83.992
Dist. restrs. and SS energy: 3.106 (S_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: -1297.937492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.937492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.996515 (E_RNA)
where:
Base-Base interactions energy: -899.551
where: short stacking energy: -362.687
Base-Backbone interact. energy: -1.287
local terms energy: -398.158572
where:
bonds (distance) C4'-P energy: -73.150
bonds (distance) P-C4' energy: -77.798
flat angles C4'-P-C4' energy: -77.126
flat angles P-C4'-P energy: -57.127
tors. eta vs tors. theta energy: -112.957
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: 2, replica: 1
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -1276.583297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.583297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.248231 (E_RNA)
where:
Base-Base interactions energy: -897.403
where: short stacking energy: -371.792
Base-Backbone interact. energy: 0.143
local terms energy: -380.987965
where:
bonds (distance) C4'-P energy: -69.727
bonds (distance) P-C4' energy: -70.608
flat angles C4'-P-C4' energy: -82.637
flat angles P-C4'-P energy: -57.299
tors. eta vs tors. theta energy: -100.718
Dist. restrs. and SS energy: 1.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -1243.474465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.474465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.548678 (E_RNA)
where:
Base-Base interactions energy: -861.969
where: short stacking energy: -365.422
Base-Backbone interact. energy: 0.144
local terms energy: -382.723847
where:
bonds (distance) C4'-P energy: -67.245
bonds (distance) P-C4' energy: -63.707
flat angles C4'-P-C4' energy: -79.125
flat angles P-C4'-P energy: -54.922
tors. eta vs tors. theta energy: -117.724
Dist. restrs. and SS energy: 1.074 (S_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: 315
Temperature: 1.050000
Total energy: -1247.632149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.632149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.012063 (E_RNA)
where:
Base-Base interactions energy: -877.871
where: short stacking energy: -375.676
Base-Backbone interact. energy: -0.439
local terms energy: -370.701600
where:
bonds (distance) C4'-P energy: -66.622
bonds (distance) P-C4' energy: -59.212
flat angles C4'-P-C4' energy: -75.053
flat angles P-C4'-P energy: -56.949
tors. eta vs tors. theta energy: -112.865
Dist. restrs. and SS energy: 1.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -1165.912351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.912351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.821388 (E_RNA)
where:
Base-Base interactions energy: -816.159
where: short stacking energy: -326.440
Base-Backbone interact. energy: -0.142
local terms energy: -351.149181
where:
bonds (distance) C4'-P energy: -69.911
bonds (distance) P-C4' energy: -55.708
flat angles C4'-P-C4' energy: -75.438
flat angles P-C4'-P energy: -52.018
tors. eta vs tors. theta energy: -98.074
Dist. restrs. and SS energy: 0.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -1151.746780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.746780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.775463 (E_RNA)
where:
Base-Base interactions energy: -803.950
where: short stacking energy: -332.303
Base-Backbone interact. energy: -0.512
local terms energy: -348.313759
where:
bonds (distance) C4'-P energy: -63.651
bonds (distance) P-C4' energy: -60.365
flat angles C4'-P-C4' energy: -73.446
flat angles P-C4'-P energy: -44.100
tors. eta vs tors. theta energy: -106.751
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: 7, replica: 4
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -1077.355944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.355944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.306817 (E_RNA)
where:
Base-Base interactions energy: -771.916
where: short stacking energy: -299.270
Base-Backbone interact. energy: -1.482
local terms energy: -305.202652
where:
bonds (distance) C4'-P energy: -60.097
bonds (distance) P-C4' energy: -51.213
flat angles C4'-P-C4' energy: -68.527
flat angles P-C4'-P energy: -36.121
tors. eta vs tors. theta energy: -89.245
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -1080.141235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.141235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.167245 (E_RNA)
where:
Base-Base interactions energy: -778.655
where: short stacking energy: -298.330
Base-Backbone interact. energy: -0.301
local terms energy: -302.211118
where:
bonds (distance) C4'-P energy: -49.437
bonds (distance) P-C4' energy: -44.770
flat angles C4'-P-C4' energy: -71.212
flat angles P-C4'-P energy: -51.641
tors. eta vs tors. theta energy: -85.152
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: 3
=====================================
Write number: 315
Temperature: 1.300000
Total energy: -960.578316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.578316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.946265 (E_RNA)
where:
Base-Base interactions energy: -692.458
where: short stacking energy: -266.603
Base-Backbone interact. energy: -1.441
local terms energy: -269.046543
where:
bonds (distance) C4'-P energy: -37.992
bonds (distance) P-C4' energy: -59.365
flat angles C4'-P-C4' energy: -57.600
flat angles P-C4'-P energy: -43.862
tors. eta vs tors. theta energy: -70.227
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: 10, replica: 10
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -993.545794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.545794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.452480 (E_RNA)
where:
Base-Base interactions energy: -696.214
where: short stacking energy: -270.101
Base-Backbone interact. energy: -0.260
local terms energy: -298.978627
where:
bonds (distance) C4'-P energy: -54.405
bonds (distance) P-C4' energy: -60.042
flat angles C4'-P-C4' energy: -58.678
flat angles P-C4'-P energy: -48.344
tors. eta vs tors. theta energy: -77.511
Dist. restrs. and SS energy: 1.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -1298.791920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.791920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.199381 (E_RNA)
where:
Base-Base interactions energy: -914.424
where: short stacking energy: -365.175
Base-Backbone interact. energy: -0.426
local terms energy: -385.348926
where:
bonds (distance) C4'-P energy: -68.619
bonds (distance) P-C4' energy: -71.500
flat angles C4'-P-C4' energy: -76.317
flat angles P-C4'-P energy: -58.166
tors. eta vs tors. theta energy: -110.746
Dist. restrs. and SS energy: 1.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -1267.193392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.193392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.522959 (E_RNA)
where:
Base-Base interactions energy: -907.146
where: short stacking energy: -375.380
Base-Backbone interact. energy: -1.478
local terms energy: -359.899489
where:
bonds (distance) C4'-P energy: -59.588
bonds (distance) P-C4' energy: -66.093
flat angles C4'-P-C4' energy: -76.444
flat angles P-C4'-P energy: -48.974
tors. eta vs tors. theta energy: -108.800
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: 3, replica: 7
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -1247.839490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.839490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.387986 (E_RNA)
where:
Base-Base interactions energy: -870.925
where: short stacking energy: -370.939
Base-Backbone interact. energy: 1.151
local terms energy: -378.614474
where:
bonds (distance) C4'-P energy: -71.321
bonds (distance) P-C4' energy: -61.067
flat angles C4'-P-C4' energy: -71.136
flat angles P-C4'-P energy: -57.607
tors. eta vs tors. theta energy: -117.484
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: 4, replica: 2
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -1230.104549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.104549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.002659 (E_RNA)
where:
Base-Base interactions energy: -868.693
where: short stacking energy: -352.785
Base-Backbone interact. energy: -0.780
local terms energy: -361.529980
where:
bonds (distance) C4'-P energy: -61.474
bonds (distance) P-C4' energy: -66.646
flat angles C4'-P-C4' energy: -77.767
flat angles P-C4'-P energy: -50.638
tors. eta vs tors. theta energy: -105.004
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: 5, replica: 9
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -1186.906473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.906473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.986601 (E_RNA)
where:
Base-Base interactions energy: -858.001
where: short stacking energy: -333.215
Base-Backbone interact. energy: -0.507
local terms energy: -329.478563
where:
bonds (distance) C4'-P energy: -67.453
bonds (distance) P-C4' energy: -51.380
flat angles C4'-P-C4' energy: -70.564
flat angles P-C4'-P energy: -46.309
tors. eta vs tors. theta energy: -93.773
Dist. restrs. and SS energy: 1.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -1124.773621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.773621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.091865 (E_RNA)
where:
Base-Base interactions energy: -814.342
where: short stacking energy: -323.905
Base-Backbone interact. energy: -0.657
local terms energy: -312.147723
where:
bonds (distance) C4'-P energy: -60.415
bonds (distance) P-C4' energy: -39.653
flat angles C4'-P-C4' energy: -70.319
flat angles P-C4'-P energy: -45.398
tors. eta vs tors. theta energy: -96.363
Dist. restrs. and SS energy: 1.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -1092.978637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.978637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.326315 (E_RNA)
where:
Base-Base interactions energy: -775.743
where: short stacking energy: -312.312
Base-Backbone interact. energy: 0.833
local terms energy: -321.169809
where:
bonds (distance) C4'-P energy: -73.563
bonds (distance) P-C4' energy: -66.857
flat angles C4'-P-C4' energy: -57.212
flat angles P-C4'-P energy: -41.286
tors. eta vs tors. theta energy: -82.253
Dist. restrs. and SS energy: 2.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -1035.558438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.558438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.721871 (E_RNA)
where:
Base-Base interactions energy: -759.439
where: short stacking energy: -306.460
Base-Backbone interact. energy: -0.049
local terms energy: -278.233985
where:
bonds (distance) C4'-P energy: -59.813
bonds (distance) P-C4' energy: -22.609
flat angles C4'-P-C4' energy: -70.930
flat angles P-C4'-P energy: -44.897
tors. eta vs tors. theta energy: -79.984
Dist. restrs. and SS energy: 2.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -1028.835330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.835330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.525791 (E_RNA)
where:
Base-Base interactions energy: -742.217
where: short stacking energy: -290.547
Base-Backbone interact. energy: -2.213
local terms energy: -286.095273
where:
bonds (distance) C4'-P energy: -47.780
bonds (distance) P-C4' energy: -56.317
flat angles C4'-P-C4' energy: -64.168
flat angles P-C4'-P energy: -35.527
tors. eta vs tors. theta energy: -82.305
Dist. restrs. and SS energy: 1.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -946.558611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.558611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.820365 (E_RNA)
where:
Base-Base interactions energy: -682.825
where: short stacking energy: -269.247
Base-Backbone interact. energy: 0.377
local terms energy: -270.372740
where:
bonds (distance) C4'-P energy: -52.245
bonds (distance) P-C4' energy: -44.510
flat angles C4'-P-C4' energy: -53.914
flat angles P-C4'-P energy: -37.484
tors. eta vs tors. theta energy: -82.219
Dist. restrs. and SS energy: 6.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -1308.360053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.360053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.795911 (E_RNA)
where:
Base-Base interactions energy: -911.388
where: short stacking energy: -388.444
Base-Backbone interact. energy: 1.223
local terms energy: -398.630801
where:
bonds (distance) C4'-P energy: -65.631
bonds (distance) P-C4' energy: -66.197
flat angles C4'-P-C4' energy: -81.614
flat angles P-C4'-P energy: -62.037
tors. eta vs tors. theta energy: -123.152
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: 2, replica: 1
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -1275.790285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.790285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.762595 (E_RNA)
where:
Base-Base interactions energy: -905.296
where: short stacking energy: -373.688
Base-Backbone interact. energy: -0.575
local terms energy: -370.890869
where:
bonds (distance) C4'-P energy: -65.912
bonds (distance) P-C4' energy: -68.460
flat angles C4'-P-C4' energy: -73.721
flat angles P-C4'-P energy: -49.252
tors. eta vs tors. theta energy: -113.546
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: 3, replica: 7
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -1245.894326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.894326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.203516 (E_RNA)
where:
Base-Base interactions energy: -864.544
where: short stacking energy: -353.545
Base-Backbone interact. energy: -0.322
local terms energy: -382.337197
where:
bonds (distance) C4'-P energy: -72.801
bonds (distance) P-C4' energy: -63.162
flat angles C4'-P-C4' energy: -79.156
flat angles P-C4'-P energy: -52.157
tors. eta vs tors. theta energy: -115.062
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: 4, replica: 2
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -1224.808529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.808529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.877700 (E_RNA)
where:
Base-Base interactions energy: -865.960
where: short stacking energy: -335.299
Base-Backbone interact. energy: 0.709
local terms energy: -360.626663
where:
bonds (distance) C4'-P energy: -62.548
bonds (distance) P-C4' energy: -68.566
flat angles C4'-P-C4' energy: -80.143
flat angles P-C4'-P energy: -52.136
tors. eta vs tors. theta energy: -97.235
Dist. restrs. and SS energy: 1.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -1192.531985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.531985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.201934 (E_RNA)
where:
Base-Base interactions energy: -855.623
where: short stacking energy: -337.590
Base-Backbone interact. energy: 2.040
local terms energy: -340.619291
where:
bonds (distance) C4'-P energy: -56.088
bonds (distance) P-C4' energy: -67.251
flat angles C4'-P-C4' energy: -70.029
flat angles P-C4'-P energy: -41.767
tors. eta vs tors. theta energy: -105.483
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: 6, replica: 6
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -1165.751658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.751658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.113708 (E_RNA)
where:
Base-Base interactions energy: -837.028
where: short stacking energy: -335.722
Base-Backbone interact. energy: 1.594
local terms energy: -331.156856
where:
bonds (distance) C4'-P energy: -64.788
bonds (distance) P-C4' energy: -45.828
flat angles C4'-P-C4' energy: -71.276
flat angles P-C4'-P energy: -44.188
tors. eta vs tors. theta energy: -105.077
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -1097.386306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.386306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.116314 (E_RNA)
where:
Base-Base interactions energy: -791.238
where: short stacking energy: -307.670
Base-Backbone interact. energy: -1.004
local terms energy: -306.874607
where:
bonds (distance) C4'-P energy: -50.044
bonds (distance) P-C4' energy: -57.593
flat angles C4'-P-C4' energy: -60.056
flat angles P-C4'-P energy: -49.723
tors. eta vs tors. theta energy: -89.458
Dist. restrs. and SS energy: 1.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -1042.428282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.428282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.603564 (E_RNA)
where:
Base-Base interactions energy: -767.469
where: short stacking energy: -292.435
Base-Backbone interact. energy: 0.624
local terms energy: -276.757887
where:
bonds (distance) C4'-P energy: -52.975
bonds (distance) P-C4' energy: -44.397
flat angles C4'-P-C4' energy: -70.079
flat angles P-C4'-P energy: -34.210
tors. eta vs tors. theta energy: -75.096
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: 9, replica: 5
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -1011.331479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.331479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.546983 (E_RNA)
where:
Base-Base interactions energy: -724.322
where: short stacking energy: -272.129
Base-Backbone interact. energy: 1.134
local terms energy: -289.358898
where:
bonds (distance) C4'-P energy: -51.863
bonds (distance) P-C4' energy: -64.404
flat angles C4'-P-C4' energy: -57.090
flat angles P-C4'-P energy: -40.845
tors. eta vs tors. theta energy: -75.157
Dist. restrs. and SS energy: 1.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -919.091426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.091426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.293717 (E_RNA)
where:
Base-Base interactions energy: -672.954
where: short stacking energy: -240.265
Base-Backbone interact. energy: -0.762
local terms energy: -251.578048
where:
bonds (distance) C4'-P energy: -42.923
bonds (distance) P-C4' energy: -46.213
flat angles C4'-P-C4' energy: -59.967
flat angles P-C4'-P energy: -40.519
tors. eta vs tors. theta energy: -61.957
Dist. restrs. and SS energy: 6.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -1284.016912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.016912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.895444 (E_RNA)
where:
Base-Base interactions energy: -908.101
where: short stacking energy: -365.182
Base-Backbone interact. energy: 0.978
local terms energy: -377.773237
where:
bonds (distance) C4'-P energy: -69.309
bonds (distance) P-C4' energy: -65.388
flat angles C4'-P-C4' energy: -80.522
flat angles P-C4'-P energy: -52.815
tors. eta vs tors. theta energy: -109.739
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: 2, replica: 8
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -1290.141735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.141735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.755569 (E_RNA)
where:
Base-Base interactions energy: -912.990
where: short stacking energy: -375.083
Base-Backbone interact. energy: -1.527
local terms energy: -376.463584
where:
bonds (distance) C4'-P energy: -60.527
bonds (distance) P-C4' energy: -62.524
flat angles C4'-P-C4' energy: -80.460
flat angles P-C4'-P energy: -55.029
tors. eta vs tors. theta energy: -117.924
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -1251.523776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.523776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.564147 (E_RNA)
where:
Base-Base interactions energy: -878.125
where: short stacking energy: -376.052
Base-Backbone interact. energy: 2.187
local terms energy: -376.626549
where:
bonds (distance) C4'-P energy: -71.613
bonds (distance) P-C4' energy: -63.812
flat angles C4'-P-C4' energy: -77.749
flat angles P-C4'-P energy: -56.012
tors. eta vs tors. theta energy: -107.440
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: 4, replica: 2
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -1240.224116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.224116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.619209 (E_RNA)
where:
Base-Base interactions energy: -880.901
where: short stacking energy: -361.801
Base-Backbone interact. energy: -0.760
local terms energy: -358.957708
where:
bonds (distance) C4'-P energy: -54.784
bonds (distance) P-C4' energy: -62.771
flat angles C4'-P-C4' energy: -74.756
flat angles P-C4'-P energy: -51.227
tors. eta vs tors. theta energy: -115.420
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: 5, replica: 9
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -1210.069603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.069603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.078821 (E_RNA)
where:
Base-Base interactions energy: -854.114
where: short stacking energy: -347.919
Base-Backbone interact. energy: -0.211
local terms energy: -357.010515
where:
bonds (distance) C4'-P energy: -61.061
bonds (distance) P-C4' energy: -66.578
flat angles C4'-P-C4' energy: -71.815
flat angles P-C4'-P energy: -52.032
tors. eta vs tors. theta energy: -105.524
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -1131.092001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.092001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.769771 (E_RNA)
where:
Base-Base interactions energy: -798.248
where: short stacking energy: -320.974
Base-Backbone interact. energy: -0.891
local terms energy: -333.631073
where:
bonds (distance) C4'-P energy: -63.898
bonds (distance) P-C4' energy: -56.121
flat angles C4'-P-C4' energy: -69.245
flat angles P-C4'-P energy: -45.384
tors. eta vs tors. theta energy: -98.983
Dist. restrs. and SS energy: 1.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -1133.996270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.996270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.908656 (E_RNA)
where:
Base-Base interactions energy: -827.393
where: short stacking energy: -322.677
Base-Backbone interact. energy: -1.503
local terms energy: -308.145744
where:
bonds (distance) C4'-P energy: -42.753
bonds (distance) P-C4' energy: -54.561
flat angles C4'-P-C4' energy: -71.624
flat angles P-C4'-P energy: -39.898
tors. eta vs tors. theta energy: -99.310
Dist. restrs. and SS energy: 0.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.133 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -1064.975117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.975117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.073827 (E_RNA)
where:
Base-Base interactions energy: -767.765
where: short stacking energy: -307.474
Base-Backbone interact. energy: 0.237
local terms energy: -298.545706
where:
bonds (distance) C4'-P energy: -55.944
bonds (distance) P-C4' energy: -52.596
flat angles C4'-P-C4' energy: -69.347
flat angles P-C4'-P energy: -37.540
tors. eta vs tors. theta energy: -83.119
Dist. restrs. and SS energy: 1.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -1019.765800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.765800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.392992 (E_RNA)
where:
Base-Base interactions energy: -721.943
where: short stacking energy: -270.376
Base-Backbone interact. energy: -2.211
local terms energy: -297.238666
where:
bonds (distance) C4'-P energy: -51.255
bonds (distance) P-C4' energy: -56.502
flat angles C4'-P-C4' energy: -61.726
flat angles P-C4'-P energy: -50.010
tors. eta vs tors. theta energy: -77.745
Dist. restrs. and SS energy: 1.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -940.230490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.230490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.639623 (E_RNA)
where:
Base-Base interactions energy: -674.266
where: short stacking energy: -258.494
Base-Backbone interact. energy: 2.084
local terms energy: -276.456821
where:
bonds (distance) C4'-P energy: -53.472
bonds (distance) P-C4' energy: -66.207
flat angles C4'-P-C4' energy: -49.498
flat angles P-C4'-P energy: -39.059
tors. eta vs tors. theta energy: -68.221
Dist. restrs. and SS energy: 8.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -1286.086793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.086793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.720646 (E_RNA)
where:
Base-Base interactions energy: -917.761
where: short stacking energy: -377.800
Base-Backbone interact. energy: -0.128
local terms energy: -369.832204
where:
bonds (distance) C4'-P energy: -62.024
bonds (distance) P-C4' energy: -70.404
flat angles C4'-P-C4' energy: -75.329
flat angles P-C4'-P energy: -52.587
tors. eta vs tors. theta energy: -109.489
Dist. restrs. and SS energy: 1.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -1276.762277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.762277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.918122 (E_RNA)
where:
Base-Base interactions energy: -908.043
where: short stacking energy: -378.143
Base-Backbone interact. energy: -0.781
local terms energy: -368.094254
where:
bonds (distance) C4'-P energy: -56.495
bonds (distance) P-C4' energy: -71.327
flat angles C4'-P-C4' energy: -77.041
flat angles P-C4'-P energy: -53.182
tors. eta vs tors. theta energy: -110.050
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: 319
Temperature: 1.000000
Total energy: -1253.910385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.910385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.509526 (E_RNA)
where:
Base-Base interactions energy: -902.775
where: short stacking energy: -363.818
Base-Backbone interact. energy: -0.461
local terms energy: -351.274417
where:
bonds (distance) C4'-P energy: -59.136
bonds (distance) P-C4' energy: -57.963
flat angles C4'-P-C4' energy: -79.061
flat angles P-C4'-P energy: -43.986
tors. eta vs tors. theta energy: -111.128
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: 4, replica: 2
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -1236.099691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.099691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.677493 (E_RNA)
where:
Base-Base interactions energy: -885.210
where: short stacking energy: -370.491
Base-Backbone interact. energy: -0.755
local terms energy: -350.712289
where:
bonds (distance) C4'-P energy: -43.787
bonds (distance) P-C4' energy: -62.774
flat angles C4'-P-C4' energy: -81.390
flat angles P-C4'-P energy: -54.596
tors. eta vs tors. theta energy: -108.166
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: 5, replica: 9
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -1178.854983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.854983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.046055 (E_RNA)
where:
Base-Base interactions energy: -851.536
where: short stacking energy: -349.854
Base-Backbone interact. energy: -0.456
local terms energy: -328.054347
where:
bonds (distance) C4'-P energy: -63.431
bonds (distance) P-C4' energy: -52.793
flat angles C4'-P-C4' energy: -68.232
flat angles P-C4'-P energy: -45.755
tors. eta vs tors. theta energy: -97.843
Dist. restrs. and SS energy: 1.191 (S_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: 319
Temperature: 1.150000
Total energy: -1116.766048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.766048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.077876 (E_RNA)
where:
Base-Base interactions energy: -806.130
where: short stacking energy: -320.782
Base-Backbone interact. energy: -0.596
local terms energy: -312.339746
where:
bonds (distance) C4'-P energy: -44.499
bonds (distance) P-C4' energy: -58.137
flat angles C4'-P-C4' energy: -65.560
flat angles P-C4'-P energy: -42.296
tors. eta vs tors. theta energy: -101.848
Dist. restrs. and SS energy: 1.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -1109.250270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.250270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.769634 (E_RNA)
where:
Base-Base interactions energy: -797.090
where: short stacking energy: -300.097
Base-Backbone interact. energy: 1.413
local terms energy: -314.092545
where:
bonds (distance) C4'-P energy: -56.654
bonds (distance) P-C4' energy: -57.062
flat angles C4'-P-C4' energy: -61.708
flat angles P-C4'-P energy: -52.542
tors. eta vs tors. theta energy: -86.127
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: 10
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -1082.227430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.227430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.993781 (E_RNA)
where:
Base-Base interactions energy: -766.561
where: short stacking energy: -302.664
Base-Backbone interact. energy: -1.265
local terms energy: -315.167360
where:
bonds (distance) C4'-P energy: -51.336
bonds (distance) P-C4' energy: -63.434
flat angles C4'-P-C4' energy: -71.248
flat angles P-C4'-P energy: -42.244
tors. eta vs tors. theta energy: -86.905
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: 5
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -1014.665457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.665457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.634778 (E_RNA)
where:
Base-Base interactions energy: -740.549
where: short stacking energy: -279.011
Base-Backbone interact. energy: 0.227
local terms energy: -276.312609
where:
bonds (distance) C4'-P energy: -52.323
bonds (distance) P-C4' energy: -46.849
flat angles C4'-P-C4' energy: -56.132
flat angles P-C4'-P energy: -37.673
tors. eta vs tors. theta energy: -83.335
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: 10, replica: 3
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -916.017960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.017960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.513954 (E_RNA)
where:
Base-Base interactions energy: -653.249
where: short stacking energy: -241.883
Base-Backbone interact. energy: -1.208
local terms energy: -270.057705
where:
bonds (distance) C4'-P energy: -60.682
bonds (distance) P-C4' energy: -40.369
flat angles C4'-P-C4' energy: -67.417
flat angles P-C4'-P energy: -35.554
tors. eta vs tors. theta energy: -66.036
Dist. restrs. and SS energy: 8.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -1290.934570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.934570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.573808 (E_RNA)
where:
Base-Base interactions energy: -902.571
where: short stacking energy: -367.921
Base-Backbone interact. energy: -0.281
local terms energy: -388.721611
where:
bonds (distance) C4'-P energy: -68.149
bonds (distance) P-C4' energy: -69.286
flat angles C4'-P-C4' energy: -80.800
flat angles P-C4'-P energy: -57.779
tors. eta vs tors. theta energy: -112.707
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: 2, replica: 1
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -1268.555457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.555457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.866534 (E_RNA)
where:
Base-Base interactions energy: -900.562
where: short stacking energy: -370.273
Base-Backbone interact. energy: -0.585
local terms energy: -367.719484
where:
bonds (distance) C4'-P energy: -70.225
bonds (distance) P-C4' energy: -61.549
flat angles C4'-P-C4' energy: -76.399
flat angles P-C4'-P energy: -48.796
tors. eta vs tors. theta energy: -110.751
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: 8
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -1270.334914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.334914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.155925 (E_RNA)
where:
Base-Base interactions energy: -893.377
where: short stacking energy: -370.461
Base-Backbone interact. energy: -0.862
local terms energy: -376.917125
where:
bonds (distance) C4'-P energy: -60.270
bonds (distance) P-C4' energy: -71.194
flat angles C4'-P-C4' energy: -78.204
flat angles P-C4'-P energy: -54.205
tors. eta vs tors. theta energy: -113.044
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: 4, replica: 2
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -1249.474662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.474662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.769986 (E_RNA)
where:
Base-Base interactions energy: -888.565
where: short stacking energy: -366.019
Base-Backbone interact. energy: 0.542
local terms energy: -362.747106
where:
bonds (distance) C4'-P energy: -64.264
bonds (distance) P-C4' energy: -59.377
flat angles C4'-P-C4' energy: -72.158
flat angles P-C4'-P energy: -56.440
tors. eta vs tors. theta energy: -110.508
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: 5, replica: 9
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -1156.062320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.062320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.109759 (E_RNA)
where:
Base-Base interactions energy: -812.552
where: short stacking energy: -326.442
Base-Backbone interact. energy: -0.283
local terms energy: -344.274972
where:
bonds (distance) C4'-P energy: -50.243
bonds (distance) P-C4' energy: -65.824
flat angles C4'-P-C4' energy: -70.881
flat angles P-C4'-P energy: -58.541
tors. eta vs tors. theta energy: -98.786
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: 6, replica: 4
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -1166.303157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.303157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.726081 (E_RNA)
where:
Base-Base interactions energy: -847.639
where: short stacking energy: -337.107
Base-Backbone interact. energy: -0.367
local terms energy: -320.419274
where:
bonds (distance) C4'-P energy: -45.462
bonds (distance) P-C4' energy: -49.098
flat angles C4'-P-C4' energy: -69.803
flat angles P-C4'-P energy: -58.416
tors. eta vs tors. theta energy: -97.640
Dist. restrs. and SS energy: 1.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -1118.431369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.431369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.211493 (E_RNA)
where:
Base-Base interactions energy: -798.882
where: short stacking energy: -337.478
Base-Backbone interact. energy: -0.246
local terms energy: -321.309965
where:
bonds (distance) C4'-P energy: -61.222
bonds (distance) P-C4' energy: -52.712
flat angles C4'-P-C4' energy: -72.964
flat angles P-C4'-P energy: -39.879
tors. eta vs tors. theta energy: -94.533
Dist. restrs. and SS energy: 1.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -1071.143807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.143807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.940760 (E_RNA)
where:
Base-Base interactions energy: -761.128
where: short stacking energy: -279.523
Base-Backbone interact. energy: -0.885
local terms energy: -309.927880
where:
bonds (distance) C4'-P energy: -54.766
bonds (distance) P-C4' energy: -58.480
flat angles C4'-P-C4' energy: -60.514
flat angles P-C4'-P energy: -45.274
tors. eta vs tors. theta energy: -90.893
Dist. restrs. and SS energy: 0.797 (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: 5
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -995.658149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.658149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.731048 (E_RNA)
where:
Base-Base interactions energy: -729.235
where: short stacking energy: -285.866
Base-Backbone interact. energy: -0.175
local terms energy: -269.320815
where:
bonds (distance) C4'-P energy: -42.756
bonds (distance) P-C4' energy: -45.557
flat angles C4'-P-C4' energy: -62.746
flat angles P-C4'-P energy: -37.022
tors. eta vs tors. theta energy: -81.239
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: 3
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -923.703166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.703166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.128964 (E_RNA)
where:
Base-Base interactions energy: -687.604
where: short stacking energy: -251.297
Base-Backbone interact. energy: -1.220
local terms energy: -241.304740
where:
bonds (distance) C4'-P energy: -54.917
bonds (distance) P-C4' energy: -41.478
flat angles C4'-P-C4' energy: -49.612
flat angles P-C4'-P energy: -33.736
tors. eta vs tors. theta energy: -61.561
Dist. restrs. and SS energy: 6.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -1287.587659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.587659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.566387 (E_RNA)
where:
Base-Base interactions energy: -911.090
where: short stacking energy: -379.363
Base-Backbone interact. energy: -0.269
local terms energy: -377.206522
where:
bonds (distance) C4'-P energy: -60.933
bonds (distance) P-C4' energy: -67.871
flat angles C4'-P-C4' energy: -75.004
flat angles P-C4'-P energy: -55.315
tors. eta vs tors. theta energy: -118.083
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: 2, replica: 1
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -1269.091603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.091603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.849395 (E_RNA)
where:
Base-Base interactions energy: -902.668
where: short stacking energy: -373.819
Base-Backbone interact. energy: -1.126
local terms energy: -366.055284
where:
bonds (distance) C4'-P energy: -70.032
bonds (distance) P-C4' energy: -58.252
flat angles C4'-P-C4' energy: -76.520
flat angles P-C4'-P energy: -49.473
tors. eta vs tors. theta energy: -111.777
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: 3, replica: 8
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -1271.435183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.435183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.955231 (E_RNA)
where:
Base-Base interactions energy: -900.061
where: short stacking energy: -382.430
Base-Backbone interact. energy: 0.232
local terms energy: -372.126299
where:
bonds (distance) C4'-P energy: -74.892
bonds (distance) P-C4' energy: -60.066
flat angles C4'-P-C4' energy: -73.305
flat angles P-C4'-P energy: -50.327
tors. eta vs tors. theta energy: -113.536
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: 4, replica: 2
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -1216.646868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.646868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.390695 (E_RNA)
where:
Base-Base interactions energy: -854.429
where: short stacking energy: -366.029
Base-Backbone interact. energy: -0.459
local terms energy: -362.502781
where:
bonds (distance) C4'-P energy: -68.128
bonds (distance) P-C4' energy: -56.473
flat angles C4'-P-C4' energy: -79.438
flat angles P-C4'-P energy: -49.904
tors. eta vs tors. theta energy: -108.560
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: 5, replica: 9
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -1157.016807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.016807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.270263 (E_RNA)
where:
Base-Base interactions energy: -827.757
where: short stacking energy: -337.491
Base-Backbone interact. energy: -0.316
local terms energy: -330.197136
where:
bonds (distance) C4'-P energy: -54.859
bonds (distance) P-C4' energy: -62.114
flat angles C4'-P-C4' energy: -69.938
flat angles P-C4'-P energy: -44.055
tors. eta vs tors. theta energy: -99.230
Dist. restrs. and SS energy: 1.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -1164.979331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.979331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.980980 (E_RNA)
where:
Base-Base interactions energy: -832.825
where: short stacking energy: -320.736
Base-Backbone interact. energy: -0.936
local terms energy: -332.220557
where:
bonds (distance) C4'-P energy: -59.142
bonds (distance) P-C4' energy: -58.181
flat angles C4'-P-C4' energy: -66.199
flat angles P-C4'-P energy: -52.493
tors. eta vs tors. theta energy: -96.205
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: 7, replica: 6
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -1112.228413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.228413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.305044 (E_RNA)
where:
Base-Base interactions energy: -788.942
where: short stacking energy: -326.332
Base-Backbone interact. energy: -0.863
local terms energy: -324.705508
where:
bonds (distance) C4'-P energy: -58.599
bonds (distance) P-C4' energy: -65.756
flat angles C4'-P-C4' energy: -66.169
flat angles P-C4'-P energy: -38.990
tors. eta vs tors. theta energy: -95.191
Dist. restrs. and SS energy: 1.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -1077.796851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.796851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.181215 (E_RNA)
where:
Base-Base interactions energy: -780.344
where: short stacking energy: -310.668
Base-Backbone interact. energy: -0.163
local terms energy: -299.673744
where:
bonds (distance) C4'-P energy: -58.555
bonds (distance) P-C4' energy: -47.722
flat angles C4'-P-C4' energy: -65.698
flat angles P-C4'-P energy: -37.307
tors. eta vs tors. theta energy: -90.392
Dist. restrs. and SS energy: 2.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -1049.557069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.557069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.766696 (E_RNA)
where:
Base-Base interactions energy: -740.043
where: short stacking energy: -297.494
Base-Backbone interact. energy: 0.477
local terms energy: -312.200717
where:
bonds (distance) C4'-P energy: -46.765
bonds (distance) P-C4' energy: -51.539
flat angles C4'-P-C4' energy: -69.094
flat angles P-C4'-P energy: -51.474
tors. eta vs tors. theta energy: -93.329
Dist. restrs. and SS energy: 2.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -950.782319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.782319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.866888 (E_RNA)
where:
Base-Base interactions energy: -687.472
where: short stacking energy: -255.525
Base-Backbone interact. energy: -0.328
local terms energy: -266.066750
where:
bonds (distance) C4'-P energy: -44.906
bonds (distance) P-C4' energy: -56.084
flat angles C4'-P-C4' energy: -59.613
flat angles P-C4'-P energy: -31.614
tors. eta vs tors. theta energy: -73.850
Dist. restrs. and SS energy: 3.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -1286.987311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.987311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.823821 (E_RNA)
where:
Base-Base interactions energy: -916.115
where: short stacking energy: -381.617
Base-Backbone interact. energy: -1.040
local terms energy: -370.669393
where:
bonds (distance) C4'-P energy: -63.497
bonds (distance) P-C4' energy: -69.401
flat angles C4'-P-C4' energy: -72.132
flat angles P-C4'-P energy: -51.981
tors. eta vs tors. theta energy: -113.658
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: 2, replica: 7
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -1271.568218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.568218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.772433 (E_RNA)
where:
Base-Base interactions energy: -909.473
where: short stacking energy: -369.328
Base-Backbone interact. energy: -0.163
local terms energy: -363.136323
where:
bonds (distance) C4'-P energy: -57.597
bonds (distance) P-C4' energy: -59.890
flat angles C4'-P-C4' energy: -75.141
flat angles P-C4'-P energy: -59.219
tors. eta vs tors. theta energy: -111.289
Dist. restrs. and SS energy: 1.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -1246.204251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.204251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.896955 (E_RNA)
where:
Base-Base interactions energy: -891.038
where: short stacking energy: -354.370
Base-Backbone interact. energy: -0.313
local terms energy: -356.195605
where:
bonds (distance) C4'-P energy: -61.162
bonds (distance) P-C4' energy: -53.986
flat angles C4'-P-C4' energy: -79.932
flat angles P-C4'-P energy: -53.742
tors. eta vs tors. theta energy: -107.374
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -1215.473137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.473137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.576308 (E_RNA)
where:
Base-Base interactions energy: -863.312
where: short stacking energy: -358.580
Base-Backbone interact. energy: -0.118
local terms energy: -353.147174
where:
bonds (distance) C4'-P energy: -61.758
bonds (distance) P-C4' energy: -74.226
flat angles C4'-P-C4' energy: -65.787
flat angles P-C4'-P energy: -43.834
tors. eta vs tors. theta energy: -107.542
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: 5, replica: 4
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -1175.606035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.606035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.761419 (E_RNA)
where:
Base-Base interactions energy: -850.556
where: short stacking energy: -346.818
Base-Backbone interact. energy: 1.452
local terms energy: -327.657187
where:
bonds (distance) C4'-P energy: -58.612
bonds (distance) P-C4' energy: -51.597
flat angles C4'-P-C4' energy: -73.233
flat angles P-C4'-P energy: -43.716
tors. eta vs tors. theta energy: -100.500
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: 6, replica: 9
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -1152.369138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.369138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.143692 (E_RNA)
where:
Base-Base interactions energy: -816.581
where: short stacking energy: -323.177
Base-Backbone interact. energy: -2.133
local terms energy: -334.430032
where:
bonds (distance) C4'-P energy: -54.326
bonds (distance) P-C4' energy: -58.808
flat angles C4'-P-C4' energy: -68.919
flat angles P-C4'-P energy: -57.124
tors. eta vs tors. theta energy: -95.253
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: 7, replica: 5
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -1075.221847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.221847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.949704 (E_RNA)
where:
Base-Base interactions energy: -766.966
where: short stacking energy: -319.654
Base-Backbone interact. energy: -0.587
local terms energy: -309.396668
where:
bonds (distance) C4'-P energy: -49.591
bonds (distance) P-C4' energy: -57.542
flat angles C4'-P-C4' energy: -62.232
flat angles P-C4'-P energy: -52.383
tors. eta vs tors. theta energy: -87.648
Dist. restrs. and SS energy: 1.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -1077.459193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.459193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.699420 (E_RNA)
where:
Base-Base interactions energy: -784.723
where: short stacking energy: -306.320
Base-Backbone interact. energy: -0.504
local terms energy: -301.632637
where:
bonds (distance) C4'-P energy: -49.747
bonds (distance) P-C4' energy: -61.106
flat angles C4'-P-C4' energy: -65.523
flat angles P-C4'-P energy: -38.501
tors. eta vs tors. theta energy: -86.756
Dist. restrs. and SS energy: 1.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 8.161 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -1033.752705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.752705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.021767 (E_RNA)
where:
Base-Base interactions energy: -765.550
where: short stacking energy: -297.816
Base-Backbone interact. energy: -0.292
local terms energy: -273.179978
where:
bonds (distance) C4'-P energy: -45.698
bonds (distance) P-C4' energy: -46.074
flat angles C4'-P-C4' energy: -58.710
flat angles P-C4'-P energy: -42.734
tors. eta vs tors. theta energy: -79.965
Dist. restrs. and SS energy: 5.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -931.349522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.349522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.871075 (E_RNA)
where:
Base-Base interactions energy: -644.077
where: short stacking energy: -240.211
Base-Backbone interact. energy: 1.400
local terms energy: -295.193795
where:
bonds (distance) C4'-P energy: -69.727
bonds (distance) P-C4' energy: -56.741
flat angles C4'-P-C4' energy: -55.817
flat angles P-C4'-P energy: -40.734
tors. eta vs tors. theta energy: -72.174
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: 1
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -1306.781081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.781081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.975381 (E_RNA)
where:
Base-Base interactions energy: -924.194
where: short stacking energy: -380.558
Base-Backbone interact. energy: 0.854
local terms energy: -383.635454
where:
bonds (distance) C4'-P energy: -68.875
bonds (distance) P-C4' energy: -67.767
flat angles C4'-P-C4' energy: -73.925
flat angles P-C4'-P energy: -61.013
tors. eta vs tors. theta energy: -112.056
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: 7
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -1274.874262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.874262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.453031 (E_RNA)
where:
Base-Base interactions energy: -893.590
where: short stacking energy: -372.853
Base-Backbone interact. energy: -0.129
local terms energy: -381.733428
where:
bonds (distance) C4'-P energy: -63.918
bonds (distance) P-C4' energy: -67.728
flat angles C4'-P-C4' energy: -75.029
flat angles P-C4'-P energy: -55.176
tors. eta vs tors. theta energy: -119.883
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: 3, replica: 8
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -1242.556609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.556609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.456494 (E_RNA)
where:
Base-Base interactions energy: -895.039
where: short stacking energy: -362.316
Base-Backbone interact. energy: -1.793
local terms energy: -347.195032
where:
bonds (distance) C4'-P energy: -59.173
bonds (distance) P-C4' energy: -54.268
flat angles C4'-P-C4' energy: -70.920
flat angles P-C4'-P energy: -53.533
tors. eta vs tors. theta energy: -109.302
Dist. restrs. and SS energy: 0.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -1226.342813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.342813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.586433 (E_RNA)
where:
Base-Base interactions energy: -862.100
where: short stacking energy: -346.182
Base-Backbone interact. energy: -0.215
local terms energy: -365.813638
where:
bonds (distance) C4'-P energy: -63.294
bonds (distance) P-C4' energy: -65.740
flat angles C4'-P-C4' energy: -77.373
flat angles P-C4'-P energy: -56.365
tors. eta vs tors. theta energy: -103.042
Dist. restrs. and SS energy: 1.244 (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: 2
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -1206.253185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.253185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.811213 (E_RNA)
where:
Base-Base interactions energy: -858.087
where: short stacking energy: -349.428
Base-Backbone interact. energy: 0.755
local terms energy: -349.478766
where:
bonds (distance) C4'-P energy: -62.722
bonds (distance) P-C4' energy: -58.827
flat angles C4'-P-C4' energy: -73.357
flat angles P-C4'-P energy: -50.007
tors. eta vs tors. theta energy: -104.566
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: 9
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -1127.213132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.213132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.191378 (E_RNA)
where:
Base-Base interactions energy: -801.392
where: short stacking energy: -302.502
Base-Backbone interact. energy: -1.407
local terms energy: -325.392309
where:
bonds (distance) C4'-P energy: -53.795
bonds (distance) P-C4' energy: -63.256
flat angles C4'-P-C4' energy: -65.574
flat angles P-C4'-P energy: -46.359
tors. eta vs tors. theta energy: -96.407
Dist. restrs. and SS energy: 0.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -1083.557407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.557407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.893213 (E_RNA)
where:
Base-Base interactions energy: -764.910
where: short stacking energy: -306.080
Base-Backbone interact. energy: -0.421
local terms energy: -320.561579
where:
bonds (distance) C4'-P energy: -61.970
bonds (distance) P-C4' energy: -52.019
flat angles C4'-P-C4' energy: -74.006
flat angles P-C4'-P energy: -35.795
tors. eta vs tors. theta energy: -96.772
Dist. restrs. and SS energy: 2.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -1054.731432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.731432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.507602 (E_RNA)
where:
Base-Base interactions energy: -770.928
where: short stacking energy: -294.065
Base-Backbone interact. energy: 0.005
local terms energy: -285.584599
where:
bonds (distance) C4'-P energy: -49.963
bonds (distance) P-C4' energy: -59.337
flat angles C4'-P-C4' energy: -60.166
flat angles P-C4'-P energy: -32.230
tors. eta vs tors. theta energy: -83.889
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: 9, replica: 6
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -1033.803120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.803120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.945713 (E_RNA)
where:
Base-Base interactions energy: -742.429
where: short stacking energy: -311.509
Base-Backbone interact. energy: -1.434
local terms energy: -293.624032
where:
bonds (distance) C4'-P energy: -58.376
bonds (distance) P-C4' energy: -44.347
flat angles C4'-P-C4' energy: -55.920
flat angles P-C4'-P energy: -44.487
tors. eta vs tors. theta energy: -90.495
Dist. restrs. and SS energy: 3.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -954.727594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.727594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.752572 (E_RNA)
where:
Base-Base interactions energy: -680.262
where: short stacking energy: -251.014
Base-Backbone interact. energy: 4.236
local terms energy: -284.726460
where:
bonds (distance) C4'-P energy: -69.549
bonds (distance) P-C4' energy: -53.635
flat angles C4'-P-C4' energy: -51.042
flat angles P-C4'-P energy: -42.172
tors. eta vs tors. theta energy: -68.328
Dist. restrs. and SS energy: 6.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -1293.018513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.018513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.652398 (E_RNA)
where:
Base-Base interactions energy: -908.626
where: short stacking energy: -376.953
Base-Backbone interact. energy: -0.600
local terms energy: -384.425985
where:
bonds (distance) C4'-P energy: -65.993
bonds (distance) P-C4' energy: -66.193
flat angles C4'-P-C4' energy: -77.478
flat angles P-C4'-P energy: -57.161
tors. eta vs tors. theta energy: -117.601
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: 2, replica: 1
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -1286.265077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.265077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.894085 (E_RNA)
where:
Base-Base interactions energy: -899.369
where: short stacking energy: -376.175
Base-Backbone interact. energy: 0.795
local terms energy: -388.320354
where:
bonds (distance) C4'-P energy: -64.480
bonds (distance) P-C4' energy: -68.618
flat angles C4'-P-C4' energy: -84.305
flat angles P-C4'-P energy: -52.361
tors. eta vs tors. theta energy: -118.556
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: 3, replica: 4
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -1246.868085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.868085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.298210 (E_RNA)
where:
Base-Base interactions energy: -898.072
where: short stacking energy: -379.175
Base-Backbone interact. energy: -1.149
local terms energy: -349.077137
where:
bonds (distance) C4'-P energy: -47.202
bonds (distance) P-C4' energy: -58.123
flat angles C4'-P-C4' energy: -73.151
flat angles P-C4'-P energy: -61.821
tors. eta vs tors. theta energy: -108.780
Dist. restrs. and SS energy: 1.430 (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: 324
Temperature: 1.050000
Total energy: -1229.160379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.160379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.513789 (E_RNA)
where:
Base-Base interactions energy: -887.036
where: short stacking energy: -363.063
Base-Backbone interact. energy: -0.231
local terms energy: -342.317173
where:
bonds (distance) C4'-P energy: -53.512
bonds (distance) P-C4' energy: -61.610
flat angles C4'-P-C4' energy: -68.658
flat angles P-C4'-P energy: -50.061
tors. eta vs tors. theta energy: -108.476
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -1199.881063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.881063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.510037 (E_RNA)
where:
Base-Base interactions energy: -863.378
where: short stacking energy: -352.352
Base-Backbone interact. energy: -0.262
local terms energy: -337.870359
where:
bonds (distance) C4'-P energy: -52.711
bonds (distance) P-C4' energy: -66.210
flat angles C4'-P-C4' energy: -59.887
flat angles P-C4'-P energy: -54.919
tors. eta vs tors. theta energy: -104.144
Dist. restrs. and SS energy: 1.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -1146.423690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.423690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.040379 (E_RNA)
where:
Base-Base interactions energy: -809.339
where: short stacking energy: -323.640
Base-Backbone interact. energy: -2.624
local terms energy: -337.436691
where:
bonds (distance) C4'-P energy: -52.365
bonds (distance) P-C4' energy: -55.374
flat angles C4'-P-C4' energy: -80.987
flat angles P-C4'-P energy: -45.594
tors. eta vs tors. theta energy: -103.116
Dist. restrs. and SS energy: 1.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -1095.699963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.699963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.478027 (E_RNA)
where:
Base-Base interactions energy: -766.619
where: short stacking energy: -300.309
Base-Backbone interact. energy: -1.340
local terms energy: -328.518989
where:
bonds (distance) C4'-P energy: -62.849
bonds (distance) P-C4' energy: -55.253
flat angles C4'-P-C4' energy: -61.945
flat angles P-C4'-P energy: -50.786
tors. eta vs tors. theta energy: -97.686
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -1080.631574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.631574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.622766 (E_RNA)
where:
Base-Base interactions energy: -787.453
where: short stacking energy: -312.750
Base-Backbone interact. energy: -1.597
local terms energy: -292.572710
where:
bonds (distance) C4'-P energy: -63.366
bonds (distance) P-C4' energy: -55.543
flat angles C4'-P-C4' energy: -55.371
flat angles P-C4'-P energy: -37.191
tors. eta vs tors. theta energy: -81.101
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: 9, replica: 6
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -1031.775378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.775378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.826649 (E_RNA)
where:
Base-Base interactions energy: -750.570
where: short stacking energy: -294.151
Base-Backbone interact. energy: -0.684
local terms energy: -285.621780
where:
bonds (distance) C4'-P energy: -43.893
bonds (distance) P-C4' energy: -61.510
flat angles C4'-P-C4' energy: -58.012
flat angles P-C4'-P energy: -34.360
tors. eta vs tors. theta energy: -87.847
Dist. restrs. and SS energy: 2.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.049 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -955.025695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.025695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.288794 (E_RNA)
where:
Base-Base interactions energy: -682.507
where: short stacking energy: -267.319
Base-Backbone interact. energy: -0.904
local terms energy: -276.877788
where:
bonds (distance) C4'-P energy: -54.149
bonds (distance) P-C4' energy: -51.900
flat angles C4'-P-C4' energy: -57.011
flat angles P-C4'-P energy: -40.510
tors. eta vs tors. theta energy: -73.307
Dist. restrs. and SS energy: 5.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -1299.310821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.310821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.823101 (E_RNA)
where:
Base-Base interactions energy: -909.023
where: short stacking energy: -376.628
Base-Backbone interact. energy: -0.676
local terms energy: -390.123786
where:
bonds (distance) C4'-P energy: -67.967
bonds (distance) P-C4' energy: -60.211
flat angles C4'-P-C4' energy: -83.284
flat angles P-C4'-P energy: -60.225
tors. eta vs tors. theta energy: -118.437
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: 2, replica: 4
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -1248.300363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.300363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.333701 (E_RNA)
where:
Base-Base interactions energy: -870.216
where: short stacking energy: -340.687
Base-Backbone interact. energy: -1.437
local terms energy: -378.621849
where:
bonds (distance) C4'-P energy: -69.177
bonds (distance) P-C4' energy: -66.259
flat angles C4'-P-C4' energy: -79.965
flat angles P-C4'-P energy: -57.041
tors. eta vs tors. theta energy: -106.180
Dist. restrs. and SS energy: 1.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -1237.835676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.835676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.963423 (E_RNA)
where:
Base-Base interactions energy: -878.250
where: short stacking energy: -366.013
Base-Backbone interact. energy: -0.698
local terms energy: -361.014955
where:
bonds (distance) C4'-P energy: -59.895
bonds (distance) P-C4' energy: -61.649
flat angles C4'-P-C4' energy: -73.066
flat angles P-C4'-P energy: -63.616
tors. eta vs tors. theta energy: -102.790
Dist. restrs. and SS energy: 2.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -1219.971890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.971890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.226152 (E_RNA)
where:
Base-Base interactions energy: -869.709
where: short stacking energy: -360.886
Base-Backbone interact. energy: -0.453
local terms energy: -352.064840
where:
bonds (distance) C4'-P energy: -57.924
bonds (distance) P-C4' energy: -57.094
flat angles C4'-P-C4' energy: -73.613
flat angles P-C4'-P energy: -47.001
tors. eta vs tors. theta energy: -116.433
Dist. restrs. and SS energy: 2.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -1192.106037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.106037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.093199 (E_RNA)
where:
Base-Base interactions energy: -851.727
where: short stacking energy: -354.345
Base-Backbone interact. energy: -1.176
local terms energy: -341.190829
where:
bonds (distance) C4'-P energy: -53.511
bonds (distance) P-C4' energy: -63.173
flat angles C4'-P-C4' energy: -74.838
flat angles P-C4'-P energy: -43.032
tors. eta vs tors. theta energy: -106.637
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: 6, replica: 9
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -1147.463890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.463890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.931932 (E_RNA)
where:
Base-Base interactions energy: -833.124
where: short stacking energy: -331.172
Base-Backbone interact. energy: 0.366
local terms energy: -316.173555
where:
bonds (distance) C4'-P energy: -50.965
bonds (distance) P-C4' energy: -63.609
flat angles C4'-P-C4' energy: -62.056
flat angles P-C4'-P energy: -40.719
tors. eta vs tors. theta energy: -98.825
Dist. restrs. and SS energy: 1.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -1094.794633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.794633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.642571 (E_RNA)
where:
Base-Base interactions energy: -787.545
where: short stacking energy: -307.500
Base-Backbone interact. energy: -1.536
local terms energy: -307.562319
where:
bonds (distance) C4'-P energy: -48.218
bonds (distance) P-C4' energy: -51.402
flat angles C4'-P-C4' energy: -59.907
flat angles P-C4'-P energy: -52.480
tors. eta vs tors. theta energy: -95.556
Dist. restrs. and SS energy: 1.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -1080.130647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.130647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.470419 (E_RNA)
where:
Base-Base interactions energy: -777.418
where: short stacking energy: -298.656
Base-Backbone interact. energy: 0.193
local terms energy: -304.950498
where:
bonds (distance) C4'-P energy: -53.494
bonds (distance) P-C4' energy: -59.335
flat angles C4'-P-C4' energy: -67.882
flat angles P-C4'-P energy: -36.129
tors. eta vs tors. theta energy: -88.111
Dist. restrs. and SS energy: 1.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -1037.009642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.009642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.111291 (E_RNA)
where:
Base-Base interactions energy: -733.868
where: short stacking energy: -289.922
Base-Backbone interact. energy: -0.949
local terms energy: -304.293725
where:
bonds (distance) C4'-P energy: -54.889
bonds (distance) P-C4' energy: -61.251
flat angles C4'-P-C4' energy: -64.364
flat angles P-C4'-P energy: -37.431
tors. eta vs tors. theta energy: -86.358
Dist. restrs. and SS energy: 2.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -940.845407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.845407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.831151 (E_RNA)
where:
Base-Base interactions energy: -683.177
where: short stacking energy: -271.889
Base-Backbone interact. energy: 2.559
local terms energy: -265.212595
where:
bonds (distance) C4'-P energy: -47.731
bonds (distance) P-C4' energy: -38.650
flat angles C4'-P-C4' energy: -67.411
flat angles P-C4'-P energy: -34.920
tors. eta vs tors. theta energy: -76.500
Dist. restrs. and SS energy: 4.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -1306.315734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.315734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.702975 (E_RNA)
where:
Base-Base interactions energy: -915.570
where: short stacking energy: -383.777
Base-Backbone interact. energy: -0.378
local terms energy: -391.754764
where:
bonds (distance) C4'-P energy: -69.982
bonds (distance) P-C4' energy: -72.999
flat angles C4'-P-C4' energy: -77.103
flat angles P-C4'-P energy: -59.367
tors. eta vs tors. theta energy: -112.304
Dist. restrs. and SS energy: 1.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -1247.181822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.181822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.258928 (E_RNA)
where:
Base-Base interactions energy: -879.884
where: short stacking energy: -359.273
Base-Backbone interact. energy: -0.411
local terms energy: -367.963365
where:
bonds (distance) C4'-P energy: -75.228
bonds (distance) P-C4' energy: -70.554
flat angles C4'-P-C4' energy: -73.082
flat angles P-C4'-P energy: -46.091
tors. eta vs tors. theta energy: -103.009
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: 3, replica: 1
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -1267.923563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.923563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.426608 (E_RNA)
where:
Base-Base interactions energy: -901.326
where: short stacking energy: -364.469
Base-Backbone interact. energy: -0.576
local terms energy: -367.525173
where:
bonds (distance) C4'-P energy: -63.333
bonds (distance) P-C4' energy: -65.083
flat angles C4'-P-C4' energy: -73.988
flat angles P-C4'-P energy: -52.552
tors. eta vs tors. theta energy: -112.569
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: 4, replica: 8
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -1250.400017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.400017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.346948 (E_RNA)
where:
Base-Base interactions energy: -879.366
where: short stacking energy: -359.559
Base-Backbone interact. energy: -0.033
local terms energy: -371.947771
where:
bonds (distance) C4'-P energy: -60.090
bonds (distance) P-C4' energy: -57.840
flat angles C4'-P-C4' energy: -82.426
flat angles P-C4'-P energy: -55.047
tors. eta vs tors. theta energy: -116.546
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: 5, replica: 2
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -1217.139159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.139159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.187116 (E_RNA)
where:
Base-Base interactions energy: -863.233
where: short stacking energy: -350.076
Base-Backbone interact. energy: -1.540
local terms energy: -353.413738
where:
bonds (distance) C4'-P energy: -59.775
bonds (distance) P-C4' energy: -68.083
flat angles C4'-P-C4' energy: -74.525
flat angles P-C4'-P energy: -47.048
tors. eta vs tors. theta energy: -103.982
Dist. restrs. and SS energy: 1.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -1147.390332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.390332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.077339 (E_RNA)
where:
Base-Base interactions energy: -821.045
where: short stacking energy: -317.395
Base-Backbone interact. energy: 1.150
local terms energy: -328.443462
where:
bonds (distance) C4'-P energy: -50.101
bonds (distance) P-C4' energy: -66.097
flat angles C4'-P-C4' energy: -67.338
flat angles P-C4'-P energy: -49.294
tors. eta vs tors. theta energy: -95.613
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -1095.178950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.178950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.016579 (E_RNA)
where:
Base-Base interactions energy: -789.461
where: short stacking energy: -327.803
Base-Backbone interact. energy: -0.872
local terms energy: -306.683566
where:
bonds (distance) C4'-P energy: -46.373
bonds (distance) P-C4' energy: -56.743
flat angles C4'-P-C4' energy: -67.212
flat angles P-C4'-P energy: -42.314
tors. eta vs tors. theta energy: -94.042
Dist. restrs. and SS energy: 1.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -1071.432130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.432130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.469340 (E_RNA)
where:
Base-Base interactions energy: -775.589
where: short stacking energy: -304.993
Base-Backbone interact. energy: -0.354
local terms energy: -296.651602
where:
bonds (distance) C4'-P energy: -52.160
bonds (distance) P-C4' energy: -57.921
flat angles C4'-P-C4' energy: -57.534
flat angles P-C4'-P energy: -39.131
tors. eta vs tors. theta energy: -89.906
Dist. restrs. and SS energy: 1.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -1024.104601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.104601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.608722 (E_RNA)
where:
Base-Base interactions energy: -739.192
where: short stacking energy: -289.489
Base-Backbone interact. energy: -0.618
local terms energy: -294.799150
where:
bonds (distance) C4'-P energy: -41.526
bonds (distance) P-C4' energy: -61.827
flat angles C4'-P-C4' energy: -61.707
flat angles P-C4'-P energy: -46.606
tors. eta vs tors. theta energy: -83.133
Dist. restrs. and SS energy: 10.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -947.602454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.602454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.393433 (E_RNA)
where:
Base-Base interactions energy: -682.817
where: short stacking energy: -255.746
Base-Backbone interact. energy: 3.338
local terms energy: -276.913790
where:
bonds (distance) C4'-P energy: -47.713
bonds (distance) P-C4' energy: -51.420
flat angles C4'-P-C4' energy: -64.504
flat angles P-C4'-P energy: -48.581
tors. eta vs tors. theta energy: -64.697
Dist. restrs. and SS energy: 8.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -1306.256580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.256580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.786253 (E_RNA)
where:
Base-Base interactions energy: -902.448
where: short stacking energy: -382.437
Base-Backbone interact. energy: -0.705
local terms energy: -403.633147
where:
bonds (distance) C4'-P energy: -71.036
bonds (distance) P-C4' energy: -76.771
flat angles C4'-P-C4' energy: -84.775
flat angles P-C4'-P energy: -54.798
tors. eta vs tors. theta energy: -116.252
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: 2, replica: 1
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -1281.976800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.976800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.811198 (E_RNA)
where:
Base-Base interactions energy: -911.873
where: short stacking energy: -362.933
Base-Backbone interact. energy: -1.679
local terms energy: -369.259344
where:
bonds (distance) C4'-P energy: -61.739
bonds (distance) P-C4' energy: -66.593
flat angles C4'-P-C4' energy: -77.273
flat angles P-C4'-P energy: -54.446
tors. eta vs tors. theta energy: -109.208
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: 3, replica: 4
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -1205.635154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.635154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.249532 (E_RNA)
where:
Base-Base interactions energy: -870.241
where: short stacking energy: -351.975
Base-Backbone interact. energy: -0.456
local terms energy: -335.552374
where:
bonds (distance) C4'-P energy: -48.167
bonds (distance) P-C4' energy: -59.331
flat angles C4'-P-C4' energy: -73.117
flat angles P-C4'-P energy: -56.247
tors. eta vs tors. theta energy: -98.690
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: 4, replica: 8
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -1233.038526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.038526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.438362 (E_RNA)
where:
Base-Base interactions energy: -870.619
where: short stacking energy: -350.682
Base-Backbone interact. energy: -0.904
local terms energy: -362.915376
where:
bonds (distance) C4'-P energy: -69.053
bonds (distance) P-C4' energy: -64.710
flat angles C4'-P-C4' energy: -72.277
flat angles P-C4'-P energy: -49.736
tors. eta vs tors. theta energy: -107.140
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: 5, replica: 2
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -1196.163762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.163762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.912405 (E_RNA)
where:
Base-Base interactions energy: -835.707
where: short stacking energy: -332.450
Base-Backbone interact. energy: -0.352
local terms energy: -360.853602
where:
bonds (distance) C4'-P energy: -57.056
bonds (distance) P-C4' energy: -71.651
flat angles C4'-P-C4' energy: -78.366
flat angles P-C4'-P energy: -51.966
tors. eta vs tors. theta energy: -101.815
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: 6, replica: 9
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -1120.627038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.627038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.846368 (E_RNA)
where:
Base-Base interactions energy: -804.098
where: short stacking energy: -317.414
Base-Backbone interact. energy: 0.789
local terms energy: -318.536889
where:
bonds (distance) C4'-P energy: -46.816
bonds (distance) P-C4' energy: -65.363
flat angles C4'-P-C4' energy: -70.276
flat angles P-C4'-P energy: -40.761
tors. eta vs tors. theta energy: -95.321
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: 10
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -1075.815872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.815872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.635466 (E_RNA)
where:
Base-Base interactions energy: -763.931
where: short stacking energy: -304.233
Base-Backbone interact. energy: -1.360
local terms energy: -312.344250
where:
bonds (distance) C4'-P energy: -65.666
bonds (distance) P-C4' energy: -54.009
flat angles C4'-P-C4' energy: -68.285
flat angles P-C4'-P energy: -39.701
tors. eta vs tors. theta energy: -84.683
Dist. restrs. and SS energy: 1.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -1111.515878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.515878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.040550 (E_RNA)
where:
Base-Base interactions energy: -784.961
where: short stacking energy: -316.951
Base-Backbone interact. energy: -0.395
local terms energy: -328.684821
where:
bonds (distance) C4'-P energy: -58.379
bonds (distance) P-C4' energy: -61.464
flat angles C4'-P-C4' energy: -64.012
flat angles P-C4'-P energy: -45.278
tors. eta vs tors. theta energy: -99.551
Dist. restrs. and SS energy: 2.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -1029.180373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.180373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.427272 (E_RNA)
where:
Base-Base interactions energy: -744.468
where: short stacking energy: -280.568
Base-Backbone interact. energy: -1.095
local terms energy: -284.863687
where:
bonds (distance) C4'-P energy: -49.289
bonds (distance) P-C4' energy: -64.881
flat angles C4'-P-C4' energy: -57.948
flat angles P-C4'-P energy: -35.233
tors. eta vs tors. theta energy: -77.513
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: 10, replica: 3
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -942.554939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.554939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.210114 (E_RNA)
where:
Base-Base interactions energy: -669.163
where: short stacking energy: -255.376
Base-Backbone interact. energy: 6.834
local terms energy: -285.881541
where:
bonds (distance) C4'-P energy: -52.077
bonds (distance) P-C4' energy: -57.517
flat angles C4'-P-C4' energy: -61.690
flat angles P-C4'-P energy: -51.839
tors. eta vs tors. theta energy: -62.759
Dist. restrs. and SS energy: 5.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -1300.075821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.075821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.395251 (E_RNA)
where:
Base-Base interactions energy: -913.532
where: short stacking energy: -385.755
Base-Backbone interact. energy: -1.053
local terms energy: -385.810459
where:
bonds (distance) C4'-P energy: -69.857
bonds (distance) P-C4' energy: -68.547
flat angles C4'-P-C4' energy: -79.179
flat angles P-C4'-P energy: -51.640
tors. eta vs tors. theta energy: -116.588
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: 328
Temperature: 0.950000
Total energy: -1309.970263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.970263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.836717 (E_RNA)
where:
Base-Base interactions energy: -922.312
where: short stacking energy: -368.700
Base-Backbone interact. energy: -0.603
local terms energy: -387.922058
where:
bonds (distance) C4'-P energy: -63.282
bonds (distance) P-C4' energy: -68.444
flat angles C4'-P-C4' energy: -82.188
flat angles P-C4'-P energy: -53.611
tors. eta vs tors. theta energy: -120.397
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: 3, replica: 4
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -1220.427737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.427737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.683248 (E_RNA)
where:
Base-Base interactions energy: -858.676
where: short stacking energy: -349.690
Base-Backbone interact. energy: -0.469
local terms energy: -363.150389
where:
bonds (distance) C4'-P energy: -62.297
bonds (distance) P-C4' energy: -64.917
flat angles C4'-P-C4' energy: -76.334
flat angles P-C4'-P energy: -54.964
tors. eta vs tors. theta energy: -104.639
Dist. restrs. and SS energy: 1.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -1228.949200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.949200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.001263 (E_RNA)
where:
Base-Base interactions energy: -869.592
where: short stacking energy: -358.905
Base-Backbone interact. energy: -0.450
local terms energy: -360.326656
where:
bonds (distance) C4'-P energy: -58.689
bonds (distance) P-C4' energy: -62.142
flat angles C4'-P-C4' energy: -73.800
flat angles P-C4'-P energy: -56.550
tors. eta vs tors. theta energy: -109.147
Dist. restrs. and SS energy: 1.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -1179.968135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.968135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.501263 (E_RNA)
where:
Base-Base interactions energy: -845.260
where: short stacking energy: -342.956
Base-Backbone interact. energy: -0.105
local terms energy: -336.135621
where:
bonds (distance) C4'-P energy: -65.272
bonds (distance) P-C4' energy: -52.750
flat angles C4'-P-C4' energy: -66.226
flat angles P-C4'-P energy: -49.687
tors. eta vs tors. theta energy: -102.201
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: 6, replica: 9
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -1108.446467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.446467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.343722 (E_RNA)
where:
Base-Base interactions energy: -796.522
where: short stacking energy: -299.761
Base-Backbone interact. energy: -2.057
local terms energy: -311.078265
where:
bonds (distance) C4'-P energy: -57.401
bonds (distance) P-C4' energy: -52.535
flat angles C4'-P-C4' energy: -66.846
flat angles P-C4'-P energy: -43.742
tors. eta vs tors. theta energy: -90.554
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -1124.717779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.717779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.376225 (E_RNA)
where:
Base-Base interactions energy: -802.923
where: short stacking energy: -302.805
Base-Backbone interact. energy: 0.122
local terms energy: -322.575318
where:
bonds (distance) C4'-P energy: -56.169
bonds (distance) P-C4' energy: -59.217
flat angles C4'-P-C4' energy: -71.029
flat angles P-C4'-P energy: -47.956
tors. eta vs tors. theta energy: -88.205
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: 8, replica: 5
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -1103.787147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.787147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.448807 (E_RNA)
where:
Base-Base interactions energy: -790.387
where: short stacking energy: -318.427
Base-Backbone interact. energy: -0.270
local terms energy: -316.792159
where:
bonds (distance) C4'-P energy: -42.197
bonds (distance) P-C4' energy: -64.867
flat angles C4'-P-C4' energy: -71.169
flat angles P-C4'-P energy: -44.951
tors. eta vs tors. theta energy: -93.607
Dist. restrs. and SS energy: 3.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -1023.815072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.815072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.378429 (E_RNA)
where:
Base-Base interactions energy: -745.682
where: short stacking energy: -281.772
Base-Backbone interact. energy: 1.508
local terms energy: -281.204307
where:
bonds (distance) C4'-P energy: -61.010
bonds (distance) P-C4' energy: -51.390
flat angles C4'-P-C4' energy: -48.826
flat angles P-C4'-P energy: -41.200
tors. eta vs tors. theta energy: -78.778
Dist. restrs. and SS energy: 1.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -954.920222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.920222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.478313 (E_RNA)
where:
Base-Base interactions energy: -685.933
where: short stacking energy: -269.277
Base-Backbone interact. energy: 0.426
local terms energy: -275.971623
where:
bonds (distance) C4'-P energy: -56.753
bonds (distance) P-C4' energy: -56.210
flat angles C4'-P-C4' energy: -54.017
flat angles P-C4'-P energy: -37.633
tors. eta vs tors. theta energy: -71.359
Dist. restrs. and SS energy: 6.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -1310.895027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.895027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.570393 (E_RNA)
where:
Base-Base interactions energy: -926.167
where: short stacking energy: -386.138
Base-Backbone interact. energy: -2.142
local terms energy: -383.261407
where:
bonds (distance) C4'-P energy: -58.354
bonds (distance) P-C4' energy: -65.048
flat angles C4'-P-C4' energy: -82.444
flat angles P-C4'-P energy: -53.861
tors. eta vs tors. theta energy: -123.554
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: 2, replica: 1
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -1294.321407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.321407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.913205 (E_RNA)
where:
Base-Base interactions energy: -910.234
where: short stacking energy: -367.378
Base-Backbone interact. energy: -0.730
local terms energy: -383.948704
where:
bonds (distance) C4'-P energy: -73.601
bonds (distance) P-C4' energy: -62.719
flat angles C4'-P-C4' energy: -78.648
flat angles P-C4'-P energy: -52.722
tors. eta vs tors. theta energy: -116.259
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: 3, replica: 4
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -1263.671576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.671576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.970595 (E_RNA)
where:
Base-Base interactions energy: -891.372
where: short stacking energy: -359.259
Base-Backbone interact. energy: -0.908
local terms energy: -371.689836
where:
bonds (distance) C4'-P energy: -71.763
bonds (distance) P-C4' energy: -62.952
flat angles C4'-P-C4' energy: -77.018
flat angles P-C4'-P energy: -50.738
tors. eta vs tors. theta energy: -109.218
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: 8
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -1211.401692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.401692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.429583 (E_RNA)
where:
Base-Base interactions energy: -869.631
where: short stacking energy: -347.710
Base-Backbone interact. energy: -0.359
local terms energy: -342.440285
where:
bonds (distance) C4'-P energy: -61.243
bonds (distance) P-C4' energy: -58.568
flat angles C4'-P-C4' energy: -73.334
flat angles P-C4'-P energy: -47.882
tors. eta vs tors. theta energy: -101.413
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: 5, replica: 2
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -1226.699430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.699430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.137512 (E_RNA)
where:
Base-Base interactions energy: -856.560
where: short stacking energy: -365.848
Base-Backbone interact. energy: -0.599
local terms energy: -369.978958
where:
bonds (distance) C4'-P energy: -61.886
bonds (distance) P-C4' energy: -67.798
flat angles C4'-P-C4' energy: -77.073
flat angles P-C4'-P energy: -50.848
tors. eta vs tors. theta energy: -112.374
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: 10
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -1103.414144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.414144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.106845 (E_RNA)
where:
Base-Base interactions energy: -790.481
where: short stacking energy: -326.667
Base-Backbone interact. energy: -1.217
local terms energy: -313.408648
where:
bonds (distance) C4'-P energy: -42.856
bonds (distance) P-C4' energy: -60.958
flat angles C4'-P-C4' energy: -66.001
flat angles P-C4'-P energy: -45.592
tors. eta vs tors. theta energy: -98.002
Dist. restrs. and SS energy: 1.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -1107.708965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.708965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.992889 (E_RNA)
where:
Base-Base interactions energy: -784.249
where: short stacking energy: -310.659
Base-Backbone interact. energy: -0.033
local terms energy: -324.710457
where:
bonds (distance) C4'-P energy: -53.981
bonds (distance) P-C4' energy: -55.102
flat angles C4'-P-C4' energy: -74.415
flat angles P-C4'-P energy: -45.637
tors. eta vs tors. theta energy: -95.576
Dist. restrs. and SS energy: 1.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -1119.940461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.940461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.623404 (E_RNA)
where:
Base-Base interactions energy: -810.080
where: short stacking energy: -328.953
Base-Backbone interact. energy: -0.482
local terms energy: -311.061032
where:
bonds (distance) C4'-P energy: -53.798
bonds (distance) P-C4' energy: -49.138
flat angles C4'-P-C4' energy: -68.493
flat angles P-C4'-P energy: -36.173
tors. eta vs tors. theta energy: -103.460
Dist. restrs. and SS energy: 1.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -970.873462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.873462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.047908 (E_RNA)
where:
Base-Base interactions energy: -725.976
where: short stacking energy: -280.546
Base-Backbone interact. energy: 0.202
local terms energy: -253.273834
where:
bonds (distance) C4'-P energy: -49.189
bonds (distance) P-C4' energy: -46.729
flat angles C4'-P-C4' energy: -55.786
flat angles P-C4'-P energy: -27.024
tors. eta vs tors. theta energy: -74.547
Dist. restrs. and SS energy: 8.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -940.176977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.176977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.401058 (E_RNA)
where:
Base-Base interactions energy: -685.210
where: short stacking energy: -255.552
Base-Backbone interact. energy: 0.502
local terms energy: -264.693104
where:
bonds (distance) C4'-P energy: -55.118
bonds (distance) P-C4' energy: -53.586
flat angles C4'-P-C4' energy: -50.245
flat angles P-C4'-P energy: -44.371
tors. eta vs tors. theta energy: -61.374
Dist. restrs. and SS energy: 9.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -1298.836984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.836984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.526919 (E_RNA)
where:
Base-Base interactions energy: -928.667
where: short stacking energy: -382.685
Base-Backbone interact. energy: -0.665
local terms energy: -370.195028
where:
bonds (distance) C4'-P energy: -62.239
bonds (distance) P-C4' energy: -63.070
flat angles C4'-P-C4' energy: -80.718
flat angles P-C4'-P energy: -51.422
tors. eta vs tors. theta energy: -112.746
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: 330
Temperature: 0.950000
Total energy: -1290.824052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.824052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.157284 (E_RNA)
where:
Base-Base interactions energy: -900.955
where: short stacking energy: -379.638
Base-Backbone interact. energy: 0.245
local terms energy: -390.447651
where:
bonds (distance) C4'-P energy: -74.468
bonds (distance) P-C4' energy: -68.575
flat angles C4'-P-C4' energy: -77.234
flat angles P-C4'-P energy: -54.030
tors. eta vs tors. theta energy: -116.140
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: 3, replica: 8
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -1229.986289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.986289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.815899 (E_RNA)
where:
Base-Base interactions energy: -902.851
where: short stacking energy: -357.616
Base-Backbone interact. energy: -0.969
local terms energy: -326.995742
where:
bonds (distance) C4'-P energy: -57.253
bonds (distance) P-C4' energy: -54.342
flat angles C4'-P-C4' energy: -68.523
flat angles P-C4'-P energy: -41.316
tors. eta vs tors. theta energy: -105.562
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: 4, replica: 4
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -1212.146574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.146574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.657702 (E_RNA)
where:
Base-Base interactions energy: -864.085
where: short stacking energy: -352.232
Base-Backbone interact. energy: -0.624
local terms energy: -347.948725
where:
bonds (distance) C4'-P energy: -56.775
bonds (distance) P-C4' energy: -63.119
flat angles C4'-P-C4' energy: -74.534
flat angles P-C4'-P energy: -51.338
tors. eta vs tors. theta energy: -102.182
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: 2
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -1175.103971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.103971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.195750 (E_RNA)
where:
Base-Base interactions energy: -840.558
where: short stacking energy: -333.605
Base-Backbone interact. energy: -1.061
local terms energy: -334.577029
where:
bonds (distance) C4'-P energy: -59.108
bonds (distance) P-C4' energy: -56.973
flat angles C4'-P-C4' energy: -73.270
flat angles P-C4'-P energy: -45.449
tors. eta vs tors. theta energy: -99.777
Dist. restrs. and SS energy: 1.092 (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: 10
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -1099.947863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.947863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.345428 (E_RNA)
where:
Base-Base interactions energy: -789.280
where: short stacking energy: -302.906
Base-Backbone interact. energy: -0.792
local terms energy: -311.273337
where:
bonds (distance) C4'-P energy: -60.336
bonds (distance) P-C4' energy: -52.141
flat angles C4'-P-C4' energy: -69.416
flat angles P-C4'-P energy: -38.072
tors. eta vs tors. theta energy: -91.307
Dist. restrs. and SS energy: 1.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -1107.275636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.275636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.955608 (E_RNA)
where:
Base-Base interactions energy: -779.126
where: short stacking energy: -308.604
Base-Backbone interact. energy: -1.461
local terms energy: -327.368603
where:
bonds (distance) C4'-P energy: -63.060
bonds (distance) P-C4' energy: -56.597
flat angles C4'-P-C4' energy: -71.032
flat angles P-C4'-P energy: -53.160
tors. eta vs tors. theta energy: -83.521
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -1114.393651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.393651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.331246 (E_RNA)
where:
Base-Base interactions energy: -797.085
where: short stacking energy: -321.019
Base-Backbone interact. energy: -0.324
local terms energy: -320.922978
where:
bonds (distance) C4'-P energy: -50.814
bonds (distance) P-C4' energy: -54.350
flat angles C4'-P-C4' energy: -69.121
flat angles P-C4'-P energy: -47.129
tors. eta vs tors. theta energy: -99.510
Dist. restrs. and SS energy: 3.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -1000.249190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.249190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.659998 (E_RNA)
where:
Base-Base interactions energy: -720.074
where: short stacking energy: -279.059
Base-Backbone interact. energy: 2.273
local terms energy: -285.858752
where:
bonds (distance) C4'-P energy: -54.486
bonds (distance) P-C4' energy: -53.270
flat angles C4'-P-C4' energy: -61.466
flat angles P-C4'-P energy: -35.246
tors. eta vs tors. theta energy: -81.390
Dist. restrs. and SS energy: 3.411 (S_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: 330
Temperature: 1.350000
Total energy: -922.356423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.356423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.361248 (E_RNA)
where:
Base-Base interactions energy: -648.463
where: short stacking energy: -244.828
Base-Backbone interact. energy: 0.964
local terms energy: -280.862190
where:
bonds (distance) C4'-P energy: -59.229
bonds (distance) P-C4' energy: -65.648
flat angles C4'-P-C4' energy: -66.668
flat angles P-C4'-P energy: -28.856
tors. eta vs tors. theta energy: -60.461
Dist. restrs. and SS energy: 6.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -1325.400005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.400005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.297484 (E_RNA)
where:
Base-Base interactions energy: -931.111
where: short stacking energy: -390.383
Base-Backbone interact. energy: -0.959
local terms energy: -394.227135
where:
bonds (distance) C4'-P energy: -65.101
bonds (distance) P-C4' energy: -69.898
flat angles C4'-P-C4' energy: -84.155
flat angles P-C4'-P energy: -60.237
tors. eta vs tors. theta energy: -114.836
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: 2, replica: 7
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -1292.904325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.904325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.933497 (E_RNA)
where:
Base-Base interactions energy: -909.145
where: short stacking energy: -373.506
Base-Backbone interact. energy: -1.393
local terms energy: -383.396330
where:
bonds (distance) C4'-P energy: -74.292
bonds (distance) P-C4' energy: -61.179
flat angles C4'-P-C4' energy: -76.206
flat angles P-C4'-P energy: -53.544
tors. eta vs tors. theta energy: -118.175
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: 3, replica: 8
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -1243.141637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.141637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.910391 (E_RNA)
where:
Base-Base interactions energy: -877.477
where: short stacking energy: -363.425
Base-Backbone interact. energy: -0.641
local terms energy: -365.791943
where:
bonds (distance) C4'-P energy: -65.373
bonds (distance) P-C4' energy: -65.234
flat angles C4'-P-C4' energy: -75.212
flat angles P-C4'-P energy: -49.900
tors. eta vs tors. theta energy: -110.072
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: 4, replica: 2
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -1224.417708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.417708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.314060 (E_RNA)
where:
Base-Base interactions energy: -858.390
where: short stacking energy: -355.400
Base-Backbone interact. energy: -0.148
local terms energy: -366.776126
where:
bonds (distance) C4'-P energy: -60.524
bonds (distance) P-C4' energy: -58.034
flat angles C4'-P-C4' energy: -84.505
flat angles P-C4'-P energy: -55.967
tors. eta vs tors. theta energy: -107.746
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: 5, replica: 4
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -1186.290326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.290326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.833025 (E_RNA)
where:
Base-Base interactions energy: -854.930
where: short stacking energy: -339.430
Base-Backbone interact. energy: -1.337
local terms energy: -331.685599
where:
bonds (distance) C4'-P energy: -47.192
bonds (distance) P-C4' energy: -57.045
flat angles C4'-P-C4' energy: -73.881
flat angles P-C4'-P energy: -55.949
tors. eta vs tors. theta energy: -97.618
Dist. restrs. and SS energy: 1.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -1143.599386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.599386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.273462 (E_RNA)
where:
Base-Base interactions energy: -816.557
where: short stacking energy: -321.593
Base-Backbone interact. energy: -1.381
local terms energy: -326.335609
where:
bonds (distance) C4'-P energy: -52.510
bonds (distance) P-C4' energy: -64.550
flat angles C4'-P-C4' energy: -72.444
flat angles P-C4'-P energy: -41.640
tors. eta vs tors. theta energy: -95.191
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -1085.251655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.251655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.626537 (E_RNA)
where:
Base-Base interactions energy: -770.182
where: short stacking energy: -297.664
Base-Backbone interact. energy: -0.666
local terms energy: -316.778359
where:
bonds (distance) C4'-P energy: -59.302
bonds (distance) P-C4' energy: -51.638
flat angles C4'-P-C4' energy: -76.285
flat angles P-C4'-P energy: -40.959
tors. eta vs tors. theta energy: -88.594
Dist. restrs. and SS energy: 2.375 (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: 5
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -1072.481923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.481923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.095790 (E_RNA)
where:
Base-Base interactions energy: -772.667
where: short stacking energy: -314.368
Base-Backbone interact. energy: -0.476
local terms energy: -300.952830
where:
bonds (distance) C4'-P energy: -49.325
bonds (distance) P-C4' energy: -56.906
flat angles C4'-P-C4' energy: -60.226
flat angles P-C4'-P energy: -36.940
tors. eta vs tors. theta energy: -97.556
Dist. restrs. and SS energy: 1.614 (S_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: 331
Temperature: 1.300000
Total energy: -1016.190705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.190705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.935115 (E_RNA)
where:
Base-Base interactions energy: -737.319
where: short stacking energy: -301.214
Base-Backbone interact. energy: 0.109
local terms energy: -282.663220
where:
bonds (distance) C4'-P energy: -45.839
bonds (distance) P-C4' energy: -55.270
flat angles C4'-P-C4' energy: -68.515
flat angles P-C4'-P energy: -34.702
tors. eta vs tors. theta energy: -78.337
Dist. restrs. and SS energy: 2.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -915.166569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.166569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.085647 (E_RNA)
where:
Base-Base interactions energy: -665.026
where: short stacking energy: -253.894
Base-Backbone interact. energy: -0.646
local terms energy: -255.412862
where:
bonds (distance) C4'-P energy: -49.877
bonds (distance) P-C4' energy: -51.374
flat angles C4'-P-C4' energy: -49.790
flat angles P-C4'-P energy: -35.650
tors. eta vs tors. theta energy: -68.722
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: 7
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -1303.218950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.218950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.016982 (E_RNA)
where:
Base-Base interactions energy: -919.876
where: short stacking energy: -389.618
Base-Backbone interact. energy: -0.439
local terms energy: -384.456895
where:
bonds (distance) C4'-P energy: -60.540
bonds (distance) P-C4' energy: -72.140
flat angles C4'-P-C4' energy: -76.608
flat angles P-C4'-P energy: -56.621
tors. eta vs tors. theta energy: -118.548
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -1285.530354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.530354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.588624 (E_RNA)
where:
Base-Base interactions energy: -914.550
where: short stacking energy: -379.714
Base-Backbone interact. energy: -1.315
local terms energy: -370.723960
where:
bonds (distance) C4'-P energy: -56.769
bonds (distance) P-C4' energy: -61.591
flat angles C4'-P-C4' energy: -79.004
flat angles P-C4'-P energy: -58.123
tors. eta vs tors. theta energy: -115.237
Dist. restrs. and SS energy: 1.058 (S_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: 332
Temperature: 1.000000
Total energy: -1247.513370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.513370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.302663 (E_RNA)
where:
Base-Base interactions energy: -885.472
where: short stacking energy: -352.407
Base-Backbone interact. energy: -1.949
local terms energy: -360.881505
where:
bonds (distance) C4'-P energy: -71.097
bonds (distance) P-C4' energy: -50.301
flat angles C4'-P-C4' energy: -77.744
flat angles P-C4'-P energy: -49.001
tors. eta vs tors. theta energy: -112.738
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -1231.685183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.685183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.537743 (E_RNA)
where:
Base-Base interactions energy: -880.560
where: short stacking energy: -365.136
Base-Backbone interact. energy: -0.620
local terms energy: -351.357629
where:
bonds (distance) C4'-P energy: -51.624
bonds (distance) P-C4' energy: -58.384
flat angles C4'-P-C4' energy: -75.390
flat angles P-C4'-P energy: -53.503
tors. eta vs tors. theta energy: -112.457
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: 5, replica: 9
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -1174.532134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.532134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.347470 (E_RNA)
where:
Base-Base interactions energy: -826.349
where: short stacking energy: -331.721
Base-Backbone interact. energy: 0.127
local terms energy: -349.124618
where:
bonds (distance) C4'-P energy: -60.139
bonds (distance) P-C4' energy: -55.230
flat angles C4'-P-C4' energy: -75.352
flat angles P-C4'-P energy: -57.927
tors. eta vs tors. theta energy: -100.478
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: 4
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -1139.230192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.230192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.155246 (E_RNA)
where:
Base-Base interactions energy: -826.353
where: short stacking energy: -329.568
Base-Backbone interact. energy: -0.704
local terms energy: -314.669859
where:
bonds (distance) C4'-P energy: -42.828
bonds (distance) P-C4' energy: -61.760
flat angles C4'-P-C4' energy: -61.250
flat angles P-C4'-P energy: -52.550
tors. eta vs tors. theta energy: -96.282
Dist. restrs. and SS energy: 1.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -1075.818964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.818964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.340140 (E_RNA)
where:
Base-Base interactions energy: -786.107
where: short stacking energy: -307.351
Base-Backbone interact. energy: -0.985
local terms energy: -291.248908
where:
bonds (distance) C4'-P energy: -44.245
bonds (distance) P-C4' energy: -64.102
flat angles C4'-P-C4' energy: -62.083
flat angles P-C4'-P energy: -34.834
tors. eta vs tors. theta energy: -85.985
Dist. restrs. and SS energy: 2.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -1071.511217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.511217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.415053 (E_RNA)
where:
Base-Base interactions energy: -767.960
where: short stacking energy: -306.057
Base-Backbone interact. energy: -0.929
local terms energy: -303.525981
where:
bonds (distance) C4'-P energy: -52.549
bonds (distance) P-C4' energy: -60.017
flat angles C4'-P-C4' energy: -58.026
flat angles P-C4'-P energy: -50.366
tors. eta vs tors. theta energy: -82.568
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: 332
Temperature: 1.300000
Total energy: -992.643954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.643954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.965539 (E_RNA)
where:
Base-Base interactions energy: -696.040
where: short stacking energy: -266.187
Base-Backbone interact. energy: -0.623
local terms energy: -305.171765
where:
bonds (distance) C4'-P energy: -65.735
bonds (distance) P-C4' energy: -57.040
flat angles C4'-P-C4' energy: -68.688
flat angles P-C4'-P energy: -41.135
tors. eta vs tors. theta energy: -72.574
Dist. restrs. and SS energy: 6.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.870 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -910.615193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.615193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.012847 (E_RNA)
where:
Base-Base interactions energy: -659.858
where: short stacking energy: -236.786
Base-Backbone interact. energy: 0.605
local terms energy: -262.759990
where:
bonds (distance) C4'-P energy: -56.839
bonds (distance) P-C4' energy: -50.086
flat angles C4'-P-C4' energy: -57.770
flat angles P-C4'-P energy: -38.621
tors. eta vs tors. theta energy: -59.444
Dist. restrs. and SS energy: 11.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -1284.681097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.681097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.738807 (E_RNA)
where:
Base-Base interactions energy: -906.940
where: short stacking energy: -383.783
Base-Backbone interact. energy: -0.769
local terms energy: -379.030027
where:
bonds (distance) C4'-P energy: -70.342
bonds (distance) P-C4' energy: -60.904
flat angles C4'-P-C4' energy: -75.595
flat angles P-C4'-P energy: -60.931
tors. eta vs tors. theta energy: -111.258
Dist. restrs. and SS energy: 2.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -1270.247217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.247217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.058347 (E_RNA)
where:
Base-Base interactions energy: -893.941
where: short stacking energy: -365.480
Base-Backbone interact. energy: -0.872
local terms energy: -376.244471
where:
bonds (distance) C4'-P energy: -68.690
bonds (distance) P-C4' energy: -69.759
flat angles C4'-P-C4' energy: -70.866
flat angles P-C4'-P energy: -51.947
tors. eta vs tors. theta energy: -114.983
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: 3, replica: 8
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -1254.056672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.056672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.544006 (E_RNA)
where:
Base-Base interactions energy: -890.837
where: short stacking energy: -358.424
Base-Backbone interact. energy: 1.170
local terms energy: -364.877134
where:
bonds (distance) C4'-P energy: -60.805
bonds (distance) P-C4' energy: -63.176
flat angles C4'-P-C4' energy: -73.071
flat angles P-C4'-P energy: -55.176
tors. eta vs tors. theta energy: -112.648
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: 4, replica: 2
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -1226.090572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.090572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.109136 (E_RNA)
where:
Base-Base interactions energy: -879.468
where: short stacking energy: -365.402
Base-Backbone interact. energy: 0.027
local terms energy: -347.667649
where:
bonds (distance) C4'-P energy: -46.397
bonds (distance) P-C4' energy: -62.827
flat angles C4'-P-C4' energy: -77.086
flat angles P-C4'-P energy: -55.566
tors. eta vs tors. theta energy: -105.792
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: 5, replica: 9
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -1150.029403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.029403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.177661 (E_RNA)
where:
Base-Base interactions energy: -817.703
where: short stacking energy: -323.571
Base-Backbone interact. energy: -0.065
local terms energy: -333.642274
where:
bonds (distance) C4'-P energy: -60.865
bonds (distance) P-C4' energy: -56.034
flat angles C4'-P-C4' energy: -75.662
flat angles P-C4'-P energy: -44.635
tors. eta vs tors. theta energy: -96.446
Dist. restrs. and SS energy: 1.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -1154.900711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.900711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.583250 (E_RNA)
where:
Base-Base interactions energy: -822.789
where: short stacking energy: -346.802
Base-Backbone interact. energy: 1.130
local terms energy: -334.124260
where:
bonds (distance) C4'-P energy: -53.345
bonds (distance) P-C4' energy: -63.334
flat angles C4'-P-C4' energy: -68.730
flat angles P-C4'-P energy: -42.163
tors. eta vs tors. theta energy: -106.553
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -1078.879213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.879213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.838774 (E_RNA)
where:
Base-Base interactions energy: -789.217
where: short stacking energy: -320.767
Base-Backbone interact. energy: -1.232
local terms energy: -292.390180
where:
bonds (distance) C4'-P energy: -43.048
bonds (distance) P-C4' energy: -45.165
flat angles C4'-P-C4' energy: -64.833
flat angles P-C4'-P energy: -49.941
tors. eta vs tors. theta energy: -89.405
Dist. restrs. and SS energy: 3.960 (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: 5
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -1078.214530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.214530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.802537 (E_RNA)
where:
Base-Base interactions energy: -764.853
where: short stacking energy: -312.145
Base-Backbone interact. energy: -1.037
local terms energy: -313.911610
where:
bonds (distance) C4'-P energy: -64.887
bonds (distance) P-C4' energy: -50.470
flat angles C4'-P-C4' energy: -65.075
flat angles P-C4'-P energy: -46.454
tors. eta vs tors. theta energy: -87.026
Dist. restrs. and SS energy: 1.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -1002.509901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.509901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.853735 (E_RNA)
where:
Base-Base interactions energy: -715.371
where: short stacking energy: -273.293
Base-Backbone interact. energy: 1.958
local terms energy: -293.869559
where:
bonds (distance) C4'-P energy: -50.640
bonds (distance) P-C4' energy: -64.702
flat angles C4'-P-C4' energy: -65.029
flat angles P-C4'-P energy: -31.478
tors. eta vs tors. theta energy: -82.021
Dist. restrs. and SS energy: 3.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.429 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -951.299188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.299188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.387469 (E_RNA)
where:
Base-Base interactions energy: -686.760
where: short stacking energy: -283.907
Base-Backbone interact. energy: -0.634
local terms energy: -275.992903
where:
bonds (distance) C4'-P energy: -38.283
bonds (distance) P-C4' energy: -62.733
flat angles C4'-P-C4' energy: -52.935
flat angles P-C4'-P energy: -48.810
tors. eta vs tors. theta energy: -73.232
Dist. restrs. and SS energy: 12.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -1296.994909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.994909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.516561 (E_RNA)
where:
Base-Base interactions energy: -907.074
where: short stacking energy: -378.670
Base-Backbone interact. energy: -0.296
local terms energy: -390.146188
where:
bonds (distance) C4'-P energy: -75.130
bonds (distance) P-C4' energy: -63.427
flat angles C4'-P-C4' energy: -76.161
flat angles P-C4'-P energy: -57.013
tors. eta vs tors. theta energy: -118.415
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: 2, replica: 1
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -1296.119360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.119360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.624173 (E_RNA)
where:
Base-Base interactions energy: -920.537
where: short stacking energy: -382.388
Base-Backbone interact. energy: -1.690
local terms energy: -374.397456
where:
bonds (distance) C4'-P energy: -58.916
bonds (distance) P-C4' energy: -69.577
flat angles C4'-P-C4' energy: -80.043
flat angles P-C4'-P energy: -54.902
tors. eta vs tors. theta energy: -110.959
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: 3, replica: 2
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -1264.683112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.683112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.930616 (E_RNA)
where:
Base-Base interactions energy: -899.227
where: short stacking energy: -369.235
Base-Backbone interact. energy: -0.794
local terms energy: -365.909555
where:
bonds (distance) C4'-P energy: -57.768
bonds (distance) P-C4' energy: -63.826
flat angles C4'-P-C4' energy: -79.587
flat angles P-C4'-P energy: -48.201
tors. eta vs tors. theta energy: -116.526
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: 4, replica: 8
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -1255.879932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.879932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.629747 (E_RNA)
where:
Base-Base interactions energy: -889.180
where: short stacking energy: -361.569
Base-Backbone interact. energy: -0.714
local terms energy: -368.265814
where:
bonds (distance) C4'-P energy: -61.923
bonds (distance) P-C4' energy: -70.243
flat angles C4'-P-C4' energy: -73.802
flat angles P-C4'-P energy: -51.701
tors. eta vs tors. theta energy: -110.597
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -1165.865927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.865927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.007877 (E_RNA)
where:
Base-Base interactions energy: -830.675
where: short stacking energy: -339.490
Base-Backbone interact. energy: -1.113
local terms energy: -335.219622
where:
bonds (distance) C4'-P energy: -58.717
bonds (distance) P-C4' energy: -66.949
flat angles C4'-P-C4' energy: -68.548
flat angles P-C4'-P energy: -51.103
tors. eta vs tors. theta energy: -89.903
Dist. restrs. and SS energy: 1.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -1139.881257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.881257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.730827 (E_RNA)
where:
Base-Base interactions energy: -809.802
where: short stacking energy: -316.444
Base-Backbone interact. energy: -0.558
local terms energy: -332.699448
where:
bonds (distance) C4'-P energy: -68.238
bonds (distance) P-C4' energy: -56.015
flat angles C4'-P-C4' energy: -66.435
flat angles P-C4'-P energy: -40.305
tors. eta vs tors. theta energy: -101.707
Dist. restrs. and SS energy: 1.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -1080.129041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.129041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.003848 (E_RNA)
where:
Base-Base interactions energy: -769.336
where: short stacking energy: -307.866
Base-Backbone interact. energy: -0.606
local terms energy: -312.062407
where:
bonds (distance) C4'-P energy: -41.163
bonds (distance) P-C4' energy: -70.173
flat angles C4'-P-C4' energy: -61.437
flat angles P-C4'-P energy: -41.268
tors. eta vs tors. theta energy: -98.021
Dist. restrs. and SS energy: 1.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -1066.992662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.992662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.602765 (E_RNA)
where:
Base-Base interactions energy: -767.111
where: short stacking energy: -313.369
Base-Backbone interact. energy: -1.062
local terms energy: -300.430350
where:
bonds (distance) C4'-P energy: -43.867
bonds (distance) P-C4' energy: -52.389
flat angles C4'-P-C4' energy: -69.820
flat angles P-C4'-P energy: -44.962
tors. eta vs tors. theta energy: -89.392
Dist. restrs. and SS energy: 1.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -937.904630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.904630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.294653 (E_RNA)
where:
Base-Base interactions energy: -672.343
where: short stacking energy: -248.129
Base-Backbone interact. energy: -0.964
local terms energy: -272.987120
where:
bonds (distance) C4'-P energy: -53.632
bonds (distance) P-C4' energy: -59.796
flat angles C4'-P-C4' energy: -57.242
flat angles P-C4'-P energy: -41.558
tors. eta vs tors. theta energy: -60.758
Dist. restrs. and SS energy: 8.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -938.070929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.070929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.671759 (E_RNA)
where:
Base-Base interactions energy: -663.568
where: short stacking energy: -243.575
Base-Backbone interact. energy: -1.335
local terms energy: -280.016910
where:
bonds (distance) C4'-P energy: -50.597
bonds (distance) P-C4' energy: -59.912
flat angles C4'-P-C4' energy: -60.545
flat angles P-C4'-P energy: -45.114
tors. eta vs tors. theta energy: -63.848
Dist. restrs. and SS energy: 6.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -1308.661514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.661514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.330147 (E_RNA)
where:
Base-Base interactions energy: -902.319
where: short stacking energy: -376.696
Base-Backbone interact. energy: -0.396
local terms energy: -406.615244
where:
bonds (distance) C4'-P energy: -75.892
bonds (distance) P-C4' energy: -67.795
flat angles C4'-P-C4' energy: -80.488
flat angles P-C4'-P energy: -61.606
tors. eta vs tors. theta energy: -120.834
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: 2, replica: 2
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -1271.854321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.854321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.262476 (E_RNA)
where:
Base-Base interactions energy: -887.562
where: short stacking energy: -365.676
Base-Backbone interact. energy: -1.078
local terms energy: -383.622186
where:
bonds (distance) C4'-P energy: -68.752
bonds (distance) P-C4' energy: -67.283
flat angles C4'-P-C4' energy: -79.318
flat angles P-C4'-P energy: -56.724
tors. eta vs tors. theta energy: -111.545
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: 3, replica: 1
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -1244.505579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.505579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.349772 (E_RNA)
where:
Base-Base interactions energy: -885.898
where: short stacking energy: -355.862
Base-Backbone interact. energy: -0.580
local terms energy: -358.872011
where:
bonds (distance) C4'-P energy: -60.441
bonds (distance) P-C4' energy: -64.936
flat angles C4'-P-C4' energy: -71.817
flat angles P-C4'-P energy: -53.892
tors. eta vs tors. theta energy: -107.786
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: 8
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -1236.534454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.534454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.563612 (E_RNA)
where:
Base-Base interactions energy: -864.748
where: short stacking energy: -368.753
Base-Backbone interact. energy: -1.418
local terms energy: -371.398051
where:
bonds (distance) C4'-P energy: -54.006
bonds (distance) P-C4' energy: -74.722
flat angles C4'-P-C4' energy: -70.151
flat angles P-C4'-P energy: -56.221
tors. eta vs tors. theta energy: -116.297
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: 5, replica: 9
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -1152.207984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.207984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.079665 (E_RNA)
where:
Base-Base interactions energy: -818.552
where: short stacking energy: -330.345
Base-Backbone interact. energy: 0.892
local terms energy: -335.419369
where:
bonds (distance) C4'-P energy: -66.541
bonds (distance) P-C4' energy: -58.911
flat angles C4'-P-C4' energy: -67.287
flat angles P-C4'-P energy: -47.850
tors. eta vs tors. theta energy: -94.830
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -1125.010248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.010248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.043606 (E_RNA)
where:
Base-Base interactions energy: -814.514
where: short stacking energy: -329.844
Base-Backbone interact. energy: -1.554
local terms energy: -311.974982
where:
bonds (distance) C4'-P energy: -53.386
bonds (distance) P-C4' energy: -53.892
flat angles C4'-P-C4' energy: -62.459
flat angles P-C4'-P energy: -45.498
tors. eta vs tors. theta energy: -96.740
Dist. restrs. and SS energy: 3.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -1096.166905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.166905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.486645 (E_RNA)
where:
Base-Base interactions energy: -811.127
where: short stacking energy: -318.929
Base-Backbone interact. energy: -0.118
local terms energy: -286.522787
where:
bonds (distance) C4'-P energy: -47.110
bonds (distance) P-C4' energy: -50.923
flat angles C4'-P-C4' energy: -58.667
flat angles P-C4'-P energy: -38.239
tors. eta vs tors. theta energy: -91.584
Dist. restrs. and SS energy: 1.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -1082.119535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.119535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.977649 (E_RNA)
where:
Base-Base interactions energy: -760.057
where: short stacking energy: -289.347
Base-Backbone interact. energy: -1.014
local terms energy: -321.906492
where:
bonds (distance) C4'-P energy: -61.022
bonds (distance) P-C4' energy: -69.560
flat angles C4'-P-C4' energy: -71.759
flat angles P-C4'-P energy: -38.322
tors. eta vs tors. theta energy: -81.244
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -951.557022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.557022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.812826 (E_RNA)
where:
Base-Base interactions energy: -702.271
where: short stacking energy: -274.235
Base-Backbone interact. energy: 1.056
local terms energy: -267.597880
where:
bonds (distance) C4'-P energy: -43.371
bonds (distance) P-C4' energy: -54.417
flat angles C4'-P-C4' energy: -53.967
flat angles P-C4'-P energy: -40.752
tors. eta vs tors. theta energy: -75.091
Dist. restrs. and SS energy: 17.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -968.881302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.881302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.629331 (E_RNA)
where:
Base-Base interactions energy: -708.898
where: short stacking energy: -266.063
Base-Backbone interact. energy: -2.249
local terms energy: -262.482479
where:
bonds (distance) C4'-P energy: -54.584
bonds (distance) P-C4' energy: -50.298
flat angles C4'-P-C4' energy: -49.891
flat angles P-C4'-P energy: -40.566
tors. eta vs tors. theta energy: -67.144
Dist. restrs. and SS energy: 4.748 (S_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: 336
Temperature: 0.900000
Total energy: -1294.308227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.308227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.324488 (E_RNA)
where:
Base-Base interactions energy: -918.532
where: short stacking energy: -379.366
Base-Backbone interact. energy: -0.921
local terms energy: -375.871007
where:
bonds (distance) C4'-P energy: -66.413
bonds (distance) P-C4' energy: -66.469
flat angles C4'-P-C4' energy: -71.838
flat angles P-C4'-P energy: -57.659
tors. eta vs tors. theta energy: -113.491
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: 2, replica: 7
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -1295.300096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.300096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.510222 (E_RNA)
where:
Base-Base interactions energy: -904.984
where: short stacking energy: -375.515
Base-Backbone interact. energy: 0.415
local terms energy: -391.941305
where:
bonds (distance) C4'-P energy: -67.579
bonds (distance) P-C4' energy: -70.747
flat angles C4'-P-C4' energy: -84.908
flat angles P-C4'-P energy: -51.650
tors. eta vs tors. theta energy: -117.056
Dist. restrs. and SS energy: 1.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -1251.488397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.488397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.449806 (E_RNA)
where:
Base-Base interactions energy: -888.675
where: short stacking energy: -376.133
Base-Backbone interact. energy: 2.511
local terms energy: -366.285426
where:
bonds (distance) C4'-P energy: -56.088
bonds (distance) P-C4' energy: -68.444
flat angles C4'-P-C4' energy: -80.159
flat angles P-C4'-P energy: -48.260
tors. eta vs tors. theta energy: -113.334
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: 4, replica: 8
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -1199.049681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.049681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.861289 (E_RNA)
where:
Base-Base interactions energy: -861.182
where: short stacking energy: -349.326
Base-Backbone interact. energy: -1.508
local terms energy: -337.171485
where:
bonds (distance) C4'-P energy: -47.052
bonds (distance) P-C4' energy: -72.268
flat angles C4'-P-C4' energy: -79.134
flat angles P-C4'-P energy: -42.510
tors. eta vs tors. theta energy: -96.207
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: 5, replica: 9
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -1156.651597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.651597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.786383 (E_RNA)
where:
Base-Base interactions energy: -826.068
where: short stacking energy: -331.946
Base-Backbone interact. energy: -0.849
local terms energy: -330.869327
where:
bonds (distance) C4'-P energy: -49.125
bonds (distance) P-C4' energy: -64.569
flat angles C4'-P-C4' energy: -71.073
flat angles P-C4'-P energy: -49.521
tors. eta vs tors. theta energy: -96.581
Dist. restrs. and SS energy: 1.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -1118.134275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.134275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.729386 (E_RNA)
where:
Base-Base interactions energy: -797.074
where: short stacking energy: -320.396
Base-Backbone interact. energy: -0.317
local terms energy: -322.337751
where:
bonds (distance) C4'-P energy: -42.761
bonds (distance) P-C4' energy: -60.325
flat angles C4'-P-C4' energy: -70.779
flat angles P-C4'-P energy: -53.468
tors. eta vs tors. theta energy: -95.004
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: 7, replica: 4
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -1120.507736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.507736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.473924 (E_RNA)
where:
Base-Base interactions energy: -807.177
where: short stacking energy: -316.621
Base-Backbone interact. energy: 0.684
local terms energy: -314.980885
where:
bonds (distance) C4'-P energy: -61.562
bonds (distance) P-C4' energy: -44.721
flat angles C4'-P-C4' energy: -66.787
flat angles P-C4'-P energy: -46.588
tors. eta vs tors. theta energy: -95.323
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: 8, replica: 5
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -1087.040975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.040975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.432532 (E_RNA)
where:
Base-Base interactions energy: -778.886
where: short stacking energy: -309.989
Base-Backbone interact. energy: -0.571
local terms energy: -308.974968
where:
bonds (distance) C4'-P energy: -51.321
bonds (distance) P-C4' energy: -43.047
flat angles C4'-P-C4' energy: -73.849
flat angles P-C4'-P energy: -47.110
tors. eta vs tors. theta energy: -93.648
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: 3
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -964.078410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.078410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.908199 (E_RNA)
where:
Base-Base interactions energy: -683.755
where: short stacking energy: -243.562
Base-Backbone interact. energy: 1.224
local terms energy: -287.376670
where:
bonds (distance) C4'-P energy: -58.440
bonds (distance) P-C4' energy: -57.014
flat angles C4'-P-C4' energy: -61.293
flat angles P-C4'-P energy: -45.295
tors. eta vs tors. theta energy: -65.335
Dist. restrs. and SS energy: 5.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -969.947417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.947417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.499188 (E_RNA)
where:
Base-Base interactions energy: -719.303
where: short stacking energy: -270.546
Base-Backbone interact. energy: 0.257
local terms energy: -260.483797
where:
bonds (distance) C4'-P energy: -40.664
bonds (distance) P-C4' energy: -48.960
flat angles C4'-P-C4' energy: -56.599
flat angles P-C4'-P energy: -38.476
tors. eta vs tors. theta energy: -75.784
Dist. restrs. and SS energy: 4.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.030 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -1291.174299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.174299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.528939 (E_RNA)
where:
Base-Base interactions energy: -920.855
where: short stacking energy: -381.977
Base-Backbone interact. energy: -0.283
local terms energy: -371.391095
where:
bonds (distance) C4'-P energy: -65.643
bonds (distance) P-C4' energy: -66.201
flat angles C4'-P-C4' energy: -72.360
flat angles P-C4'-P energy: -49.642
tors. eta vs tors. theta energy: -117.544
Dist. restrs. and SS energy: 1.355 (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: 7
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -1286.845620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.845620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.365784 (E_RNA)
where:
Base-Base interactions energy: -907.118
where: short stacking energy: -374.935
Base-Backbone interact. energy: 0.177
local terms energy: -380.424581
where:
bonds (distance) C4'-P energy: -76.132
bonds (distance) P-C4' energy: -63.022
flat angles C4'-P-C4' energy: -74.260
flat angles P-C4'-P energy: -57.159
tors. eta vs tors. theta energy: -109.851
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: 1
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -1234.313170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.313170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.851501 (E_RNA)
where:
Base-Base interactions energy: -890.022
where: short stacking energy: -360.668
Base-Backbone interact. energy: -0.728
local terms energy: -344.101087
where:
bonds (distance) C4'-P energy: -68.662
bonds (distance) P-C4' energy: -63.443
flat angles C4'-P-C4' energy: -63.673
flat angles P-C4'-P energy: -49.025
tors. eta vs tors. theta energy: -99.298
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: 337
Temperature: 1.050000
Total energy: -1234.135439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.135439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.269890 (E_RNA)
where:
Base-Base interactions energy: -870.660
where: short stacking energy: -355.683
Base-Backbone interact. energy: -0.746
local terms energy: -363.864808
where:
bonds (distance) C4'-P energy: -62.654
bonds (distance) P-C4' energy: -63.628
flat angles C4'-P-C4' energy: -76.179
flat angles P-C4'-P energy: -56.900
tors. eta vs tors. theta energy: -104.504
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: 5, replica: 9
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -1137.701654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.701654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.332047 (E_RNA)
where:
Base-Base interactions energy: -809.149
where: short stacking energy: -330.938
Base-Backbone interact. energy: -0.979
local terms energy: -328.203636
where:
bonds (distance) C4'-P energy: -61.988
bonds (distance) P-C4' energy: -62.556
flat angles C4'-P-C4' energy: -55.810
flat angles P-C4'-P energy: -46.458
tors. eta vs tors. theta energy: -101.392
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: 10
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -1117.485597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.485597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.468023 (E_RNA)
where:
Base-Base interactions energy: -818.448
where: short stacking energy: -329.217
Base-Backbone interact. energy: 0.444
local terms energy: -300.464854
where:
bonds (distance) C4'-P energy: -41.726
bonds (distance) P-C4' energy: -45.870
flat angles C4'-P-C4' energy: -63.492
flat angles P-C4'-P energy: -46.785
tors. eta vs tors. theta energy: -102.591
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: 7, replica: 4
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -1123.701082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.701082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.964250 (E_RNA)
where:
Base-Base interactions energy: -800.666
where: short stacking energy: -326.255
Base-Backbone interact. energy: 0.670
local terms energy: -324.968198
where:
bonds (distance) C4'-P energy: -54.024
bonds (distance) P-C4' energy: -64.964
flat angles C4'-P-C4' energy: -65.021
flat angles P-C4'-P energy: -42.354
tors. eta vs tors. theta energy: -98.605
Dist. restrs. and SS energy: 1.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -1072.002245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.002245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.400539 (E_RNA)
where:
Base-Base interactions energy: -771.682
where: short stacking energy: -306.746
Base-Backbone interact. energy: -0.048
local terms energy: -301.670754
where:
bonds (distance) C4'-P energy: -48.225
bonds (distance) P-C4' energy: -48.526
flat angles C4'-P-C4' energy: -60.847
flat angles P-C4'-P energy: -49.581
tors. eta vs tors. theta energy: -94.491
Dist. restrs. and SS energy: 1.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -937.549449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.549449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.398448 (E_RNA)
where:
Base-Base interactions energy: -658.432
where: short stacking energy: -250.265
Base-Backbone interact. energy: 3.021
local terms energy: -288.986585
where:
bonds (distance) C4'-P energy: -56.210
bonds (distance) P-C4' energy: -59.175
flat angles C4'-P-C4' energy: -63.000
flat angles P-C4'-P energy: -44.180
tors. eta vs tors. theta energy: -66.422
Dist. restrs. and SS energy: 6.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -951.761403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.761403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.216110 (E_RNA)
where:
Base-Base interactions energy: -698.779
where: short stacking energy: -269.457
Base-Backbone interact. energy: -1.039
local terms energy: -258.647808
where:
bonds (distance) C4'-P energy: -41.651
bonds (distance) P-C4' energy: -53.239
flat angles C4'-P-C4' energy: -64.779
flat angles P-C4'-P energy: -29.172
tors. eta vs tors. theta energy: -69.806
Dist. restrs. and SS energy: 6.455 (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: 7
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -1309.964653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.964653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.372313 (E_RNA)
where:
Base-Base interactions energy: -931.946
where: short stacking energy: -394.962
Base-Backbone interact. energy: -1.036
local terms energy: -377.390892
where:
bonds (distance) C4'-P energy: -59.558
bonds (distance) P-C4' energy: -60.809
flat angles C4'-P-C4' energy: -79.610
flat angles P-C4'-P energy: -59.130
tors. eta vs tors. theta energy: -118.285
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: 2
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -1291.187053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.187053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.383750 (E_RNA)
where:
Base-Base interactions energy: -902.597
where: short stacking energy: -384.875
Base-Backbone interact. energy: -0.570
local terms energy: -389.216629
where:
bonds (distance) C4'-P energy: -67.578
bonds (distance) P-C4' energy: -68.235
flat angles C4'-P-C4' energy: -81.505
flat angles P-C4'-P energy: -56.178
tors. eta vs tors. theta energy: -115.721
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: 3, replica: 8
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -1236.280406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.280406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.219313 (E_RNA)
where:
Base-Base interactions energy: -885.209
where: short stacking energy: -346.468
Base-Backbone interact. energy: -2.596
local terms energy: -349.413704
where:
bonds (distance) C4'-P energy: -61.955
bonds (distance) P-C4' energy: -59.197
flat angles C4'-P-C4' energy: -61.154
flat angles P-C4'-P energy: -62.192
tors. eta vs tors. theta energy: -104.916
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: 4, replica: 1
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -1225.077514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.077514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.725060 (E_RNA)
where:
Base-Base interactions energy: -882.923
where: short stacking energy: -359.817
Base-Backbone interact. energy: -1.012
local terms energy: -341.790119
where:
bonds (distance) C4'-P energy: -53.650
bonds (distance) P-C4' energy: -60.656
flat angles C4'-P-C4' energy: -70.983
flat angles P-C4'-P energy: -48.846
tors. eta vs tors. theta energy: -107.656
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: 5, replica: 9
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -1129.810727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.810727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.008357 (E_RNA)
where:
Base-Base interactions energy: -809.696
where: short stacking energy: -317.949
Base-Backbone interact. energy: -0.306
local terms energy: -321.005689
where:
bonds (distance) C4'-P energy: -58.721
bonds (distance) P-C4' energy: -57.868
flat angles C4'-P-C4' energy: -70.538
flat angles P-C4'-P energy: -42.175
tors. eta vs tors. theta energy: -91.704
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: 6, replica: 10
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -1130.793825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.793825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.886509 (E_RNA)
where:
Base-Base interactions energy: -809.102
where: short stacking energy: -333.320
Base-Backbone interact. energy: -0.639
local terms energy: -323.146163
where:
bonds (distance) C4'-P energy: -51.074
bonds (distance) P-C4' energy: -55.033
flat angles C4'-P-C4' energy: -70.212
flat angles P-C4'-P energy: -46.355
tors. eta vs tors. theta energy: -100.472
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: 7, replica: 4
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -1120.262631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.262631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.290068 (E_RNA)
where:
Base-Base interactions energy: -782.339
where: short stacking energy: -300.216
Base-Backbone interact. energy: -0.991
local terms energy: -337.960378
where:
bonds (distance) C4'-P energy: -48.699
bonds (distance) P-C4' energy: -80.430
flat angles C4'-P-C4' energy: -75.023
flat angles P-C4'-P energy: -48.413
tors. eta vs tors. theta energy: -85.395
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: 5
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -1063.674660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.674660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.440240 (E_RNA)
where:
Base-Base interactions energy: -777.958
where: short stacking energy: -304.050
Base-Backbone interact. energy: 3.650
local terms energy: -291.131770
where:
bonds (distance) C4'-P energy: -46.388
bonds (distance) P-C4' energy: -49.800
flat angles C4'-P-C4' energy: -58.333
flat angles P-C4'-P energy: -39.646
tors. eta vs tors. theta energy: -96.964
Dist. restrs. and SS energy: 1.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -963.585355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.585355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.459763 (E_RNA)
where:
Base-Base interactions energy: -697.692
where: short stacking energy: -263.986
Base-Backbone interact. energy: 1.563
local terms energy: -274.442074
where:
bonds (distance) C4'-P energy: -63.777
bonds (distance) P-C4' energy: -39.694
flat angles C4'-P-C4' energy: -68.632
flat angles P-C4'-P energy: -31.572
tors. eta vs tors. theta energy: -70.768
Dist. restrs. and SS energy: 6.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -906.972842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.972842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.061299 (E_RNA)
where:
Base-Base interactions energy: -640.486
where: short stacking energy: -260.244
Base-Backbone interact. energy: -0.259
local terms energy: -276.316161
where:
bonds (distance) C4'-P energy: -49.946
bonds (distance) P-C4' energy: -62.752
flat angles C4'-P-C4' energy: -61.026
flat angles P-C4'-P energy: -36.250
tors. eta vs tors. theta energy: -66.342
Dist. restrs. and SS energy: 10.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -1292.692746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.692746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.534204 (E_RNA)
where:
Base-Base interactions energy: -906.257
where: short stacking energy: -372.459
Base-Backbone interact. energy: -0.619
local terms energy: -386.657663
where:
bonds (distance) C4'-P energy: -67.894
bonds (distance) P-C4' energy: -70.914
flat angles C4'-P-C4' energy: -78.421
flat angles P-C4'-P energy: -56.494
tors. eta vs tors. theta energy: -112.934
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: 2, replica: 8
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -1286.544423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.544423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.668146 (E_RNA)
where:
Base-Base interactions energy: -913.612
where: short stacking energy: -383.639
Base-Backbone interact. energy: -1.040
local terms energy: -372.016313
where:
bonds (distance) C4'-P energy: -63.806
bonds (distance) P-C4' energy: -62.640
flat angles C4'-P-C4' energy: -79.754
flat angles P-C4'-P energy: -52.811
tors. eta vs tors. theta energy: -113.006
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: 2
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -1254.071820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.071820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.728710 (E_RNA)
where:
Base-Base interactions energy: -869.903
where: short stacking energy: -354.482
Base-Backbone interact. energy: -0.443
local terms energy: -384.382039
where:
bonds (distance) C4'-P energy: -60.684
bonds (distance) P-C4' energy: -71.097
flat angles C4'-P-C4' energy: -77.978
flat angles P-C4'-P energy: -54.614
tors. eta vs tors. theta energy: -120.009
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: 4, replica: 1
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -1257.176158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.176158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.685275 (E_RNA)
where:
Base-Base interactions energy: -893.950
where: short stacking energy: -362.950
Base-Backbone interact. energy: -1.411
local terms energy: -362.324372
where:
bonds (distance) C4'-P energy: -55.219
bonds (distance) P-C4' energy: -65.111
flat angles C4'-P-C4' energy: -72.824
flat angles P-C4'-P energy: -56.799
tors. eta vs tors. theta energy: -112.372
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: 5, replica: 9
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -1130.677733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.677733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.349663 (E_RNA)
where:
Base-Base interactions energy: -809.257
where: short stacking energy: -324.133
Base-Backbone interact. energy: 1.272
local terms energy: -323.364211
where:
bonds (distance) C4'-P energy: -51.371
bonds (distance) P-C4' energy: -62.914
flat angles C4'-P-C4' energy: -69.642
flat angles P-C4'-P energy: -49.986
tors. eta vs tors. theta energy: -89.450
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: 6, replica: 10
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -1138.262638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.262638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.494075 (E_RNA)
where:
Base-Base interactions energy: -821.769
where: short stacking energy: -333.010
Base-Backbone interact. energy: 0.139
local terms energy: -317.864942
where:
bonds (distance) C4'-P energy: -51.025
bonds (distance) P-C4' energy: -61.983
flat angles C4'-P-C4' energy: -51.892
flat angles P-C4'-P energy: -50.556
tors. eta vs tors. theta energy: -102.408
Dist. restrs. and SS energy: 1.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -1130.710518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.710518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.222820 (E_RNA)
where:
Base-Base interactions energy: -809.484
where: short stacking energy: -319.828
Base-Backbone interact. energy: 1.386
local terms energy: -324.125349
where:
bonds (distance) C4'-P energy: -52.277
bonds (distance) P-C4' energy: -55.332
flat angles C4'-P-C4' energy: -78.862
flat angles P-C4'-P energy: -43.929
tors. eta vs tors. theta energy: -93.725
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: 8, replica: 5
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -1118.272559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.272559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.213093 (E_RNA)
where:
Base-Base interactions energy: -807.410
where: short stacking energy: -304.283
Base-Backbone interact. energy: -0.773
local terms energy: -318.030070
where:
bonds (distance) C4'-P energy: -50.052
bonds (distance) P-C4' energy: -60.960
flat angles C4'-P-C4' energy: -68.592
flat angles P-C4'-P energy: -47.880
tors. eta vs tors. theta energy: -90.545
Dist. restrs. and SS energy: 7.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -974.929325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.929325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.536564 (E_RNA)
where:
Base-Base interactions energy: -692.464
where: short stacking energy: -278.704
Base-Backbone interact. energy: -0.718
local terms energy: -287.355097
where:
bonds (distance) C4'-P energy: -53.378
bonds (distance) P-C4' energy: -55.978
flat angles C4'-P-C4' energy: -57.378
flat angles P-C4'-P energy: -48.325
tors. eta vs tors. theta energy: -72.296
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: 10, replica: 3
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -902.310452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.310452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.824107 (E_RNA)
where:
Base-Base interactions energy: -646.517
where: short stacking energy: -248.254
Base-Backbone interact. energy: -1.271
local terms energy: -263.035816
where:
bonds (distance) C4'-P energy: -45.100
bonds (distance) P-C4' energy: -60.720
flat angles C4'-P-C4' energy: -61.608
flat angles P-C4'-P energy: -24.709
tors. eta vs tors. theta energy: -70.898
Dist. restrs. and SS energy: 8.514 (S_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: 340
Temperature: 0.900000
Total energy: -1283.323048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.323048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.812888 (E_RNA)
where:
Base-Base interactions energy: -902.192
where: short stacking energy: -372.334
Base-Backbone interact. energy: -0.545
local terms energy: -381.076594
where:
bonds (distance) C4'-P energy: -72.466
bonds (distance) P-C4' energy: -64.002
flat angles C4'-P-C4' energy: -76.038
flat angles P-C4'-P energy: -55.021
tors. eta vs tors. theta energy: -113.549
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: 2, replica: 8
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -1279.341963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.341963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.820458 (E_RNA)
where:
Base-Base interactions energy: -894.430
where: short stacking energy: -356.751
Base-Backbone interact. energy: -1.290
local terms energy: -384.101101
where:
bonds (distance) C4'-P energy: -70.697
bonds (distance) P-C4' energy: -72.041
flat angles C4'-P-C4' energy: -76.795
flat angles P-C4'-P energy: -53.878
tors. eta vs tors. theta energy: -110.690
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: 3, replica: 2
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -1251.193842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.193842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.705678 (E_RNA)
where:
Base-Base interactions energy: -894.511
where: short stacking energy: -369.369
Base-Backbone interact. energy: -0.209
local terms energy: -357.985267
where:
bonds (distance) C4'-P energy: -65.360
bonds (distance) P-C4' energy: -59.368
flat angles C4'-P-C4' energy: -78.142
flat angles P-C4'-P energy: -41.237
tors. eta vs tors. theta energy: -113.879
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: 4, replica: 1
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -1231.610494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.610494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.501029 (E_RNA)
where:
Base-Base interactions energy: -884.558
where: short stacking energy: -348.415
Base-Backbone interact. energy: 0.280
local terms energy: -348.223199
where:
bonds (distance) C4'-P energy: -54.271
bonds (distance) P-C4' energy: -61.910
flat angles C4'-P-C4' energy: -76.909
flat angles P-C4'-P energy: -52.317
tors. eta vs tors. theta energy: -102.817
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: 10
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -1147.369611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.369611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.036799 (E_RNA)
where:
Base-Base interactions energy: -820.596
where: short stacking energy: -330.546
Base-Backbone interact. energy: -0.076
local terms energy: -327.364514
where:
bonds (distance) C4'-P energy: -52.962
bonds (distance) P-C4' energy: -63.035
flat angles C4'-P-C4' energy: -65.681
flat angles P-C4'-P energy: -42.677
tors. eta vs tors. theta energy: -103.009
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: 6, replica: 9
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -1125.658688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.658688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.509027 (E_RNA)
where:
Base-Base interactions energy: -806.579
where: short stacking energy: -323.525
Base-Backbone interact. energy: -0.014
local terms energy: -319.916364
where:
bonds (distance) C4'-P energy: -65.126
bonds (distance) P-C4' energy: -54.596
flat angles C4'-P-C4' energy: -59.253
flat angles P-C4'-P energy: -45.880
tors. eta vs tors. theta energy: -95.060
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: 7, replica: 5
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -1112.253601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.253601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.309478 (E_RNA)
where:
Base-Base interactions energy: -795.810
where: short stacking energy: -315.121
Base-Backbone interact. energy: -1.067
local terms energy: -316.433062
where:
bonds (distance) C4'-P energy: -49.908
bonds (distance) P-C4' energy: -57.003
flat angles C4'-P-C4' energy: -64.337
flat angles P-C4'-P energy: -42.031
tors. eta vs tors. theta energy: -103.155
Dist. restrs. and SS energy: 1.056 (S_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: 340
Temperature: 1.250000
Total energy: -1086.336519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.336519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.332146 (E_RNA)
where:
Base-Base interactions energy: -766.824
where: short stacking energy: -294.271
Base-Backbone interact. energy: -1.185
local terms energy: -319.324015
where:
bonds (distance) C4'-P energy: -59.734
bonds (distance) P-C4' energy: -63.973
flat angles C4'-P-C4' energy: -65.429
flat angles P-C4'-P energy: -38.437
tors. eta vs tors. theta energy: -91.751
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: 9, replica: 6
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -994.491087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.491087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.037046 (E_RNA)
where:
Base-Base interactions energy: -725.677
where: short stacking energy: -281.821
Base-Backbone interact. energy: -0.730
local terms energy: -273.630144
where:
bonds (distance) C4'-P energy: -46.013
bonds (distance) P-C4' energy: -47.333
flat angles C4'-P-C4' energy: -56.376
flat angles P-C4'-P energy: -36.462
tors. eta vs tors. theta energy: -87.446
Dist. restrs. and SS energy: 5.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -896.646191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.646191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.222751 (E_RNA)
where:
Base-Base interactions energy: -666.021
where: short stacking energy: -248.409
Base-Backbone interact. energy: -0.601
local terms energy: -236.600865
where:
bonds (distance) C4'-P energy: -49.807
bonds (distance) P-C4' energy: -43.519
flat angles C4'-P-C4' energy: -40.349
flat angles P-C4'-P energy: -32.841
tors. eta vs tors. theta energy: -70.085
Dist. restrs. and SS energy: 6.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -1294.470296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.470296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.850507 (E_RNA)
where:
Base-Base interactions energy: -913.546
where: short stacking energy: -367.820
Base-Backbone interact. energy: -0.991
local terms energy: -380.313926
where:
bonds (distance) C4'-P energy: -69.873
bonds (distance) P-C4' energy: -69.785
flat angles C4'-P-C4' energy: -75.820
flat angles P-C4'-P energy: -53.841
tors. eta vs tors. theta energy: -110.996
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: 2, replica: 2
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -1275.270694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.270694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.392633 (E_RNA)
where:
Base-Base interactions energy: -919.849
where: short stacking energy: -371.325
Base-Backbone interact. energy: -0.814
local terms energy: -355.730024
where:
bonds (distance) C4'-P energy: -60.869
bonds (distance) P-C4' energy: -57.548
flat angles C4'-P-C4' energy: -82.689
flat angles P-C4'-P energy: -46.301
tors. eta vs tors. theta energy: -108.323
Dist. restrs. and SS energy: 1.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -1245.984373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.984373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.755375 (E_RNA)
where:
Base-Base interactions energy: -879.626
where: short stacking energy: -366.704
Base-Backbone interact. energy: -0.340
local terms energy: -366.789263
where:
bonds (distance) C4'-P energy: -61.404
bonds (distance) P-C4' energy: -63.517
flat angles C4'-P-C4' energy: -75.035
flat angles P-C4'-P energy: -54.615
tors. eta vs tors. theta energy: -112.217
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: 4, replica: 1
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -1199.992164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.992164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.152779 (E_RNA)
where:
Base-Base interactions energy: -859.647
where: short stacking energy: -354.641
Base-Backbone interact. energy: -0.594
local terms energy: -342.911256
where:
bonds (distance) C4'-P energy: -47.640
bonds (distance) P-C4' energy: -65.118
flat angles C4'-P-C4' energy: -74.606
flat angles P-C4'-P energy: -46.280
tors. eta vs tors. theta energy: -109.267
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: 5, replica: 10
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -1159.966575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.966575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.896372 (E_RNA)
where:
Base-Base interactions energy: -826.373
where: short stacking energy: -337.670
Base-Backbone interact. energy: -0.120
local terms energy: -334.403898
where:
bonds (distance) C4'-P energy: -50.750
bonds (distance) P-C4' energy: -57.073
flat angles C4'-P-C4' energy: -73.193
flat angles P-C4'-P energy: -42.137
tors. eta vs tors. theta energy: -111.251
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: 6, replica: 5
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -1177.030852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.030852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.522906 (E_RNA)
where:
Base-Base interactions energy: -835.067
where: short stacking energy: -340.500
Base-Backbone interact. energy: -0.486
local terms energy: -341.969814
where:
bonds (distance) C4'-P energy: -59.310
bonds (distance) P-C4' energy: -55.072
flat angles C4'-P-C4' energy: -68.246
flat angles P-C4'-P energy: -57.513
tors. eta vs tors. theta energy: -101.829
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -1086.891473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.891473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.832305 (E_RNA)
where:
Base-Base interactions energy: -793.212
where: short stacking energy: -325.959
Base-Backbone interact. energy: -0.184
local terms energy: -295.436181
where:
bonds (distance) C4'-P energy: -50.330
bonds (distance) P-C4' energy: -47.079
flat angles C4'-P-C4' energy: -65.578
flat angles P-C4'-P energy: -45.587
tors. eta vs tors. theta energy: -86.862
Dist. restrs. and SS energy: 1.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -1091.553743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.553743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.155100 (E_RNA)
where:
Base-Base interactions energy: -778.332
where: short stacking energy: -326.459
Base-Backbone interact. energy: 1.227
local terms energy: -316.049726
where:
bonds (distance) C4'-P energy: -42.874
bonds (distance) P-C4' energy: -60.214
flat angles C4'-P-C4' energy: -68.063
flat angles P-C4'-P energy: -45.484
tors. eta vs tors. theta energy: -99.414
Dist. restrs. and SS energy: 1.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -1009.419498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.419498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.686644 (E_RNA)
where:
Base-Base interactions energy: -726.087
where: short stacking energy: -282.379
Base-Backbone interact. energy: 0.764
local terms energy: -286.364057
where:
bonds (distance) C4'-P energy: -56.124
bonds (distance) P-C4' energy: -57.775
flat angles C4'-P-C4' energy: -55.081
flat angles P-C4'-P energy: -35.928
tors. eta vs tors. theta energy: -81.455
Dist. restrs. and SS energy: 2.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -872.171712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.171712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.065527 (E_RNA)
where:
Base-Base interactions energy: -647.030
where: short stacking energy: -239.266
Base-Backbone interact. energy: 1.563
local terms energy: -236.598616
where:
bonds (distance) C4'-P energy: -47.586
bonds (distance) P-C4' energy: -52.940
flat angles C4'-P-C4' energy: -48.967
flat angles P-C4'-P energy: -27.856
tors. eta vs tors. theta energy: -59.250
Dist. restrs. and SS energy: 9.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -1288.193347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.193347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.668704 (E_RNA)
where:
Base-Base interactions energy: -912.120
where: short stacking energy: -375.277
Base-Backbone interact. energy: -1.120
local terms energy: -375.428592
where:
bonds (distance) C4'-P energy: -71.723
bonds (distance) P-C4' energy: -65.844
flat angles C4'-P-C4' energy: -77.586
flat angles P-C4'-P energy: -52.349
tors. eta vs tors. theta energy: -107.926
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: 2
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -1279.700738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.700738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.568789 (E_RNA)
where:
Base-Base interactions energy: -900.573
where: short stacking energy: -372.926
Base-Backbone interact. energy: 0.191
local terms energy: -380.186832
where:
bonds (distance) C4'-P energy: -72.807
bonds (distance) P-C4' energy: -65.702
flat angles C4'-P-C4' energy: -78.330
flat angles P-C4'-P energy: -50.801
tors. eta vs tors. theta energy: -112.547
Dist. restrs. and SS energy: 0.868 (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: 8
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -1266.659349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.659349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.695751 (E_RNA)
where:
Base-Base interactions energy: -889.564
where: short stacking energy: -356.595
Base-Backbone interact. energy: -0.933
local terms energy: -377.198431
where:
bonds (distance) C4'-P energy: -58.599
bonds (distance) P-C4' energy: -66.044
flat angles C4'-P-C4' energy: -74.445
flat angles P-C4'-P energy: -63.558
tors. eta vs tors. theta energy: -114.553
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: 4, replica: 1
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -1199.422220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.422220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.391498 (E_RNA)
where:
Base-Base interactions energy: -839.500
where: short stacking energy: -333.779
Base-Backbone interact. energy: -2.235
local terms energy: -358.657310
where:
bonds (distance) C4'-P energy: -60.638
bonds (distance) P-C4' energy: -65.130
flat angles C4'-P-C4' energy: -68.751
flat angles P-C4'-P energy: -62.350
tors. eta vs tors. theta energy: -101.789
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: 5, replica: 5
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -1183.770174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.770174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.306349 (E_RNA)
where:
Base-Base interactions energy: -843.732
where: short stacking energy: -337.003
Base-Backbone interact. energy: -1.593
local terms energy: -339.981367
where:
bonds (distance) C4'-P energy: -61.925
bonds (distance) P-C4' energy: -47.959
flat angles C4'-P-C4' energy: -71.407
flat angles P-C4'-P energy: -53.925
tors. eta vs tors. theta energy: -104.766
Dist. restrs. and SS energy: 1.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -1136.944304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.944304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.964229 (E_RNA)
where:
Base-Base interactions energy: -826.430
where: short stacking energy: -323.324
Base-Backbone interact. energy: -0.794
local terms energy: -310.739656
where:
bonds (distance) C4'-P energy: -43.286
bonds (distance) P-C4' energy: -59.482
flat angles C4'-P-C4' energy: -66.680
flat angles P-C4'-P energy: -43.640
tors. eta vs tors. theta energy: -97.651
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: 7, replica: 4
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -1126.254501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.254501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.343444 (E_RNA)
where:
Base-Base interactions energy: -817.232
where: short stacking energy: -321.101
Base-Backbone interact. energy: -0.598
local terms energy: -309.513543
where:
bonds (distance) C4'-P energy: -57.184
bonds (distance) P-C4' energy: -49.040
flat angles C4'-P-C4' energy: -67.331
flat angles P-C4'-P energy: -41.975
tors. eta vs tors. theta energy: -93.985
Dist. restrs. and SS energy: 1.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -1064.426861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.426861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.861115 (E_RNA)
where:
Base-Base interactions energy: -749.759
where: short stacking energy: -285.871
Base-Backbone interact. energy: -0.477
local terms energy: -316.625258
where:
bonds (distance) C4'-P energy: -48.777
bonds (distance) P-C4' energy: -63.083
flat angles C4'-P-C4' energy: -69.245
flat angles P-C4'-P energy: -46.263
tors. eta vs tors. theta energy: -89.258
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: 6
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -994.415392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.415392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.649770 (E_RNA)
where:
Base-Base interactions energy: -706.692
where: short stacking energy: -253.247
Base-Backbone interact. energy: -0.510
local terms energy: -293.447319
where:
bonds (distance) C4'-P energy: -62.036
bonds (distance) P-C4' energy: -60.634
flat angles C4'-P-C4' energy: -57.726
flat angles P-C4'-P energy: -42.846
tors. eta vs tors. theta energy: -70.206
Dist. restrs. and SS energy: 6.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -899.131923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.131923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.587932 (E_RNA)
where:
Base-Base interactions energy: -645.579
where: short stacking energy: -262.098
Base-Backbone interact. energy: -0.737
local terms energy: -263.271783
where:
bonds (distance) C4'-P energy: -48.504
bonds (distance) P-C4' energy: -58.628
flat angles C4'-P-C4' energy: -55.778
flat angles P-C4'-P energy: -35.771
tors. eta vs tors. theta energy: -64.591
Dist. restrs. and SS energy: 10.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -1303.413498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.413498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.973487 (E_RNA)
where:
Base-Base interactions energy: -915.855
where: short stacking energy: -379.106
Base-Backbone interact. energy: -0.129
local terms energy: -387.989697
where:
bonds (distance) C4'-P energy: -70.544
bonds (distance) P-C4' energy: -67.401
flat angles C4'-P-C4' energy: -82.572
flat angles P-C4'-P energy: -59.464
tors. eta vs tors. theta energy: -108.009
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: 2, replica: 2
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -1286.904975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.904975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.510936 (E_RNA)
where:
Base-Base interactions energy: -915.251
where: short stacking energy: -373.317
Base-Backbone interact. energy: -1.562
local terms energy: -370.697410
where:
bonds (distance) C4'-P energy: -60.025
bonds (distance) P-C4' energy: -63.147
flat angles C4'-P-C4' energy: -71.348
flat angles P-C4'-P energy: -53.668
tors. eta vs tors. theta energy: -122.510
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: 3, replica: 8
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -1233.622497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.622497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.829313 (E_RNA)
where:
Base-Base interactions energy: -885.492
where: short stacking energy: -357.798
Base-Backbone interact. energy: -1.150
local terms energy: -348.187803
where:
bonds (distance) C4'-P energy: -53.407
bonds (distance) P-C4' energy: -59.216
flat angles C4'-P-C4' energy: -74.624
flat angles P-C4'-P energy: -49.611
tors. eta vs tors. theta energy: -111.329
Dist. restrs. and SS energy: 1.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -1210.680215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.680215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.598117 (E_RNA)
where:
Base-Base interactions energy: -874.588
where: short stacking energy: -361.850
Base-Backbone interact. energy: -0.192
local terms energy: -336.817767
where:
bonds (distance) C4'-P energy: -57.927
bonds (distance) P-C4' energy: -56.030
flat angles C4'-P-C4' energy: -70.761
flat angles P-C4'-P energy: -50.018
tors. eta vs tors. theta energy: -102.082
Dist. restrs. and SS energy: 0.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -1203.631030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.631030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.361607 (E_RNA)
where:
Base-Base interactions energy: -853.742
where: short stacking energy: -346.375
Base-Backbone interact. energy: -0.210
local terms energy: -351.409839
where:
bonds (distance) C4'-P energy: -66.386
bonds (distance) P-C4' energy: -57.450
flat angles C4'-P-C4' energy: -72.682
flat angles P-C4'-P energy: -46.123
tors. eta vs tors. theta energy: -108.770
Dist. restrs. and SS energy: 1.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -1149.837606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.837606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.901621 (E_RNA)
where:
Base-Base interactions energy: -833.590
where: short stacking energy: -332.467
Base-Backbone interact. energy: -0.585
local terms energy: -316.726603
where:
bonds (distance) C4'-P energy: -53.748
bonds (distance) P-C4' energy: -52.362
flat angles C4'-P-C4' energy: -72.211
flat angles P-C4'-P energy: -41.342
tors. eta vs tors. theta energy: -97.064
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: 7, replica: 10
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -1089.339199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.339199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.865981 (E_RNA)
where:
Base-Base interactions energy: -771.530
where: short stacking energy: -308.140
Base-Backbone interact. energy: 2.989
local terms energy: -323.324435
where:
bonds (distance) C4'-P energy: -62.890
bonds (distance) P-C4' energy: -53.270
flat angles C4'-P-C4' energy: -65.577
flat angles P-C4'-P energy: -44.859
tors. eta vs tors. theta energy: -96.729
Dist. restrs. and SS energy: 2.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -1071.783835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.783835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.884211 (E_RNA)
where:
Base-Base interactions energy: -774.326
where: short stacking energy: -314.869
Base-Backbone interact. energy: -0.463
local terms energy: -299.925218
where:
bonds (distance) C4'-P energy: -45.592
bonds (distance) P-C4' energy: -59.540
flat angles C4'-P-C4' energy: -63.274
flat angles P-C4'-P energy: -39.930
tors. eta vs tors. theta energy: -91.588
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.830 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -987.761050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.761050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.074825 (E_RNA)
where:
Base-Base interactions energy: -697.415
where: short stacking energy: -269.344
Base-Backbone interact. energy: -0.621
local terms energy: -294.038561
where:
bonds (distance) C4'-P energy: -44.597
bonds (distance) P-C4' energy: -54.118
flat angles C4'-P-C4' energy: -67.600
flat angles P-C4'-P energy: -48.002
tors. eta vs tors. theta energy: -79.720
Dist. restrs. and SS energy: 4.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -916.761251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.761251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.413513 (E_RNA)
where:
Base-Base interactions energy: -668.197
where: short stacking energy: -263.776
Base-Backbone interact. energy: -1.450
local terms energy: -257.766863
where:
bonds (distance) C4'-P energy: -67.606
bonds (distance) P-C4' energy: -42.783
flat angles C4'-P-C4' energy: -48.011
flat angles P-C4'-P energy: -36.523
tors. eta vs tors. theta energy: -62.844
Dist. restrs. and SS energy: 10.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -1284.869049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.869049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.827852 (E_RNA)
where:
Base-Base interactions energy: -903.796
where: short stacking energy: -377.473
Base-Backbone interact. energy: -0.694
local terms energy: -381.337883
where:
bonds (distance) C4'-P energy: -64.774
bonds (distance) P-C4' energy: -73.512
flat angles C4'-P-C4' energy: -70.699
flat angles P-C4'-P energy: -59.875
tors. eta vs tors. theta energy: -112.478
Dist. restrs. and SS energy: 0.959 (S_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: 344
Temperature: 0.950000
Total energy: -1289.279037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.279037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.344475 (E_RNA)
where:
Base-Base interactions energy: -914.281
where: short stacking energy: -364.287
Base-Backbone interact. energy: 0.201
local terms energy: -376.264795
where:
bonds (distance) C4'-P energy: -60.565
bonds (distance) P-C4' energy: -67.352
flat angles C4'-P-C4' energy: -80.469
flat angles P-C4'-P energy: -53.681
tors. eta vs tors. theta energy: -114.196
Dist. restrs. and SS energy: 1.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -1249.900515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.900515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.046311 (E_RNA)
where:
Base-Base interactions energy: -878.140
where: short stacking energy: -356.941
Base-Backbone interact. energy: -0.763
local terms energy: -372.143185
where:
bonds (distance) C4'-P energy: -64.337
bonds (distance) P-C4' energy: -67.030
flat angles C4'-P-C4' energy: -77.650
flat angles P-C4'-P energy: -55.007
tors. eta vs tors. theta energy: -108.120
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: 5
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -1219.105964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.105964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.590940 (E_RNA)
where:
Base-Base interactions energy: -846.872
where: short stacking energy: -359.486
Base-Backbone interact. energy: -0.846
local terms energy: -371.873723
where:
bonds (distance) C4'-P energy: -68.589
bonds (distance) P-C4' energy: -61.691
flat angles C4'-P-C4' energy: -75.611
flat angles P-C4'-P energy: -55.209
tors. eta vs tors. theta energy: -110.773
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: 5, replica: 1
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -1204.241304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.241304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.268062 (E_RNA)
where:
Base-Base interactions energy: -847.897
where: short stacking energy: -356.872
Base-Backbone interact. energy: 0.007
local terms energy: -357.377891
where:
bonds (distance) C4'-P energy: -55.193
bonds (distance) P-C4' energy: -56.956
flat angles C4'-P-C4' energy: -75.942
flat angles P-C4'-P energy: -54.894
tors. eta vs tors. theta energy: -114.393
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: 6, replica: 4
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -1155.655795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.655795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.524062 (E_RNA)
where:
Base-Base interactions energy: -839.035
where: short stacking energy: -331.269
Base-Backbone interact. energy: -0.178
local terms energy: -320.197859
where:
bonds (distance) C4'-P energy: -45.796
bonds (distance) P-C4' energy: -60.168
flat angles C4'-P-C4' energy: -71.542
flat angles P-C4'-P energy: -42.014
tors. eta vs tors. theta energy: -100.677
Dist. restrs. and SS energy: 0.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.886 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -1080.993030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.993030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.672444 (E_RNA)
where:
Base-Base interactions energy: -774.375
where: short stacking energy: -322.054
Base-Backbone interact. energy: -0.438
local terms energy: -308.771568
where:
bonds (distance) C4'-P energy: -48.759
bonds (distance) P-C4' energy: -50.917
flat angles C4'-P-C4' energy: -66.423
flat angles P-C4'-P energy: -45.721
tors. eta vs tors. theta energy: -96.951
Dist. restrs. and SS energy: 1.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -1111.909736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.909736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.897350 (E_RNA)
where:
Base-Base interactions energy: -788.575
where: short stacking energy: -321.765
Base-Backbone interact. energy: 1.919
local terms energy: -326.241823
where:
bonds (distance) C4'-P energy: -50.911
bonds (distance) P-C4' energy: -67.061
flat angles C4'-P-C4' energy: -65.050
flat angles P-C4'-P energy: -51.638
tors. eta vs tors. theta energy: -91.582
Dist. restrs. and SS energy: 0.988 (S_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: 344
Temperature: 1.300000
Total energy: -1007.602548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.602548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.515620 (E_RNA)
where:
Base-Base interactions energy: -740.749
where: short stacking energy: -305.359
Base-Backbone interact. energy: -0.211
local terms energy: -269.605750
where:
bonds (distance) C4'-P energy: -51.673
bonds (distance) P-C4' energy: -44.853
flat angles C4'-P-C4' energy: -60.004
flat angles P-C4'-P energy: -34.811
tors. eta vs tors. theta energy: -78.265
Dist. restrs. and SS energy: 2.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -899.910371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.910371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.857484 (E_RNA)
where:
Base-Base interactions energy: -634.616
where: short stacking energy: -226.940
Base-Backbone interact. energy: 1.040
local terms energy: -270.281620
where:
bonds (distance) C4'-P energy: -46.221
bonds (distance) P-C4' energy: -59.230
flat angles C4'-P-C4' energy: -56.625
flat angles P-C4'-P energy: -39.323
tors. eta vs tors. theta energy: -68.883
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: 2
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -1301.632805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.632805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.270570 (E_RNA)
where:
Base-Base interactions energy: -916.703
where: short stacking energy: -369.834
Base-Backbone interact. energy: -0.293
local terms energy: -385.274918
where:
bonds (distance) C4'-P energy: -63.671
bonds (distance) P-C4' energy: -71.213
flat angles C4'-P-C4' energy: -78.267
flat angles P-C4'-P energy: -55.475
tors. eta vs tors. theta energy: -116.650
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: 2, replica: 7
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -1261.292551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.292551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.946426 (E_RNA)
where:
Base-Base interactions energy: -893.585
where: short stacking energy: -368.567
Base-Backbone interact. energy: -0.179
local terms energy: -368.183247
where:
bonds (distance) C4'-P energy: -59.943
bonds (distance) P-C4' energy: -59.791
flat angles C4'-P-C4' energy: -82.418
flat angles P-C4'-P energy: -52.472
tors. eta vs tors. theta energy: -113.560
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -1254.661336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.661336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.270408 (E_RNA)
where:
Base-Base interactions energy: -881.656
where: short stacking energy: -361.298
Base-Backbone interact. energy: -0.622
local terms energy: -372.992440
where:
bonds (distance) C4'-P energy: -49.934
bonds (distance) P-C4' energy: -70.750
flat angles C4'-P-C4' energy: -74.620
flat angles P-C4'-P energy: -58.835
tors. eta vs tors. theta energy: -118.854
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: 5
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -1223.781117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.781117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.995755 (E_RNA)
where:
Base-Base interactions energy: -856.001
where: short stacking energy: -349.631
Base-Backbone interact. energy: -0.616
local terms energy: -368.378904
where:
bonds (distance) C4'-P energy: -59.833
bonds (distance) P-C4' energy: -67.653
flat angles C4'-P-C4' energy: -77.167
flat angles P-C4'-P energy: -59.214
tors. eta vs tors. theta energy: -104.512
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: 5, replica: 1
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -1208.430775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.430775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.186521 (E_RNA)
where:
Base-Base interactions energy: -853.110
where: short stacking energy: -346.112
Base-Backbone interact. energy: -1.457
local terms energy: -354.620296
where:
bonds (distance) C4'-P energy: -56.748
bonds (distance) P-C4' energy: -64.473
flat angles C4'-P-C4' energy: -67.106
flat angles P-C4'-P energy: -57.359
tors. eta vs tors. theta energy: -108.935
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: 6, replica: 4
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -1120.705039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.705039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.636853 (E_RNA)
where:
Base-Base interactions energy: -786.538
where: short stacking energy: -328.872
Base-Backbone interact. energy: -0.335
local terms energy: -335.764133
where:
bonds (distance) C4'-P energy: -52.857
bonds (distance) P-C4' energy: -70.858
flat angles C4'-P-C4' energy: -67.236
flat angles P-C4'-P energy: -44.708
tors. eta vs tors. theta energy: -100.104
Dist. restrs. and SS energy: 1.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -1080.505745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.505745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.412406 (E_RNA)
where:
Base-Base interactions energy: -794.449
where: short stacking energy: -323.393
Base-Backbone interact. energy: -1.655
local terms energy: -287.561206
where:
bonds (distance) C4'-P energy: -38.971
bonds (distance) P-C4' energy: -53.752
flat angles C4'-P-C4' energy: -68.295
flat angles P-C4'-P energy: -36.472
tors. eta vs tors. theta energy: -90.072
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.253 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -1080.623683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.623683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.557732 (E_RNA)
where:
Base-Base interactions energy: -769.660
where: short stacking energy: -301.258
Base-Backbone interact. energy: -1.540
local terms energy: -312.357395
where:
bonds (distance) C4'-P energy: -42.500
bonds (distance) P-C4' energy: -59.603
flat angles C4'-P-C4' energy: -70.432
flat angles P-C4'-P energy: -51.992
tors. eta vs tors. theta energy: -87.831
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: 6
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -1005.940879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.940879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.191903 (E_RNA)
where:
Base-Base interactions energy: -731.762
where: short stacking energy: -274.164
Base-Backbone interact. energy: 0.455
local terms energy: -276.884364
where:
bonds (distance) C4'-P energy: -47.194
bonds (distance) P-C4' energy: -63.997
flat angles C4'-P-C4' energy: -65.430
flat angles P-C4'-P energy: -30.470
tors. eta vs tors. theta energy: -69.794
Dist. restrs. and SS energy: 2.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -892.741120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.741120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.644982 (E_RNA)
where:
Base-Base interactions energy: -658.861
where: short stacking energy: -244.135
Base-Backbone interact. energy: -0.676
local terms energy: -240.108667
where:
bonds (distance) C4'-P energy: -54.908
bonds (distance) P-C4' energy: -40.310
flat angles C4'-P-C4' energy: -54.441
flat angles P-C4'-P energy: -34.020
tors. eta vs tors. theta energy: -56.429
Dist. restrs. and SS energy: 6.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -1286.288753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.288753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.184979 (E_RNA)
where:
Base-Base interactions energy: -904.233
where: short stacking energy: -369.077
Base-Backbone interact. energy: -0.423
local terms energy: -382.529177
where:
bonds (distance) C4'-P energy: -67.597
bonds (distance) P-C4' energy: -66.720
flat angles C4'-P-C4' energy: -79.788
flat angles P-C4'-P energy: -48.972
tors. eta vs tors. theta energy: -119.452
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: 2, replica: 7
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -1273.139926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.139926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.048203 (E_RNA)
where:
Base-Base interactions energy: -889.982
where: short stacking energy: -369.956
Base-Backbone interact. energy: -1.461
local terms energy: -382.605277
where:
bonds (distance) C4'-P energy: -53.039
bonds (distance) P-C4' energy: -75.675
flat angles C4'-P-C4' energy: -80.797
flat angles P-C4'-P energy: -61.340
tors. eta vs tors. theta energy: -111.754
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -1259.674017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.674017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.791003 (E_RNA)
where:
Base-Base interactions energy: -885.150
where: short stacking energy: -364.628
Base-Backbone interact. energy: -0.213
local terms energy: -375.428330
where:
bonds (distance) C4'-P energy: -50.122
bonds (distance) P-C4' energy: -66.774
flat angles C4'-P-C4' energy: -80.866
flat angles P-C4'-P energy: -59.602
tors. eta vs tors. theta energy: -118.063
Dist. restrs. and SS energy: 1.117 (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: 346
Temperature: 1.050000
Total energy: -1215.709598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.709598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.821246 (E_RNA)
where:
Base-Base interactions energy: -883.110
where: short stacking energy: -352.554
Base-Backbone interact. energy: 0.800
local terms energy: -335.511109
where:
bonds (distance) C4'-P energy: -46.345
bonds (distance) P-C4' energy: -54.715
flat angles C4'-P-C4' energy: -76.014
flat angles P-C4'-P energy: -54.124
tors. eta vs tors. theta energy: -104.312
Dist. restrs. and SS energy: 2.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -1196.896646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.896646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.001098 (E_RNA)
where:
Base-Base interactions energy: -864.563
where: short stacking energy: -356.453
Base-Backbone interact. energy: -1.979
local terms energy: -331.459035
where:
bonds (distance) C4'-P energy: -43.074
bonds (distance) P-C4' energy: -59.456
flat angles C4'-P-C4' energy: -68.736
flat angles P-C4'-P energy: -51.424
tors. eta vs tors. theta energy: -108.769
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: 6, replica: 4
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -1128.453678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.453678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.077019 (E_RNA)
where:
Base-Base interactions energy: -806.400
where: short stacking energy: -328.723
Base-Backbone interact. energy: 1.232
local terms energy: -324.908378
where:
bonds (distance) C4'-P energy: -53.516
bonds (distance) P-C4' energy: -38.229
flat angles C4'-P-C4' energy: -71.313
flat angles P-C4'-P energy: -54.615
tors. eta vs tors. theta energy: -107.236
Dist. restrs. and SS energy: 1.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -1099.834585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.834585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.975512 (E_RNA)
where:
Base-Base interactions energy: -790.510
where: short stacking energy: -318.080
Base-Backbone interact. energy: -0.392
local terms energy: -310.300298
where:
bonds (distance) C4'-P energy: -49.989
bonds (distance) P-C4' energy: -51.123
flat angles C4'-P-C4' energy: -67.081
flat angles P-C4'-P energy: -42.108
tors. eta vs tors. theta energy: -99.999
Dist. restrs. and SS energy: 1.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -1078.420625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.420625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.684349 (E_RNA)
where:
Base-Base interactions energy: -777.777
where: short stacking energy: -314.321
Base-Backbone interact. energy: -0.864
local terms energy: -301.043050
where:
bonds (distance) C4'-P energy: -47.579
bonds (distance) P-C4' energy: -62.595
flat angles C4'-P-C4' energy: -70.944
flat angles P-C4'-P energy: -31.713
tors. eta vs tors. theta energy: -88.211
Dist. restrs. and SS energy: 1.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -890.874612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.874612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.446235 (E_RNA)
where:
Base-Base interactions energy: -638.523
where: short stacking energy: -246.790
Base-Backbone interact. energy: -1.405
local terms energy: -263.517686
where:
bonds (distance) C4'-P energy: -46.552
bonds (distance) P-C4' energy: -53.213
flat angles C4'-P-C4' energy: -59.336
flat angles P-C4'-P energy: -37.868
tors. eta vs tors. theta energy: -66.549
Dist. restrs. and SS energy: 12.572 (S_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: 346
Temperature: 1.350000
Total energy: -979.228819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.228819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.474695 (E_RNA)
where:
Base-Base interactions energy: -722.015
where: short stacking energy: -275.531
Base-Backbone interact. energy: -1.241
local terms energy: -257.218793
where:
bonds (distance) C4'-P energy: -48.910
bonds (distance) P-C4' energy: -41.813
flat angles C4'-P-C4' energy: -61.516
flat angles P-C4'-P energy: -30.442
tors. eta vs tors. theta energy: -74.537
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: 1, replica: 2
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -1297.605060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.605060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.393359 (E_RNA)
where:
Base-Base interactions energy: -915.773
where: short stacking energy: -367.789
Base-Backbone interact. energy: -1.165
local terms energy: -381.455983
where:
bonds (distance) C4'-P energy: -51.155
bonds (distance) P-C4' energy: -71.332
flat angles C4'-P-C4' energy: -82.650
flat angles P-C4'-P energy: -59.470
tors. eta vs tors. theta energy: -116.849
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: 2, replica: 8
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -1262.358339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.358339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.622893 (E_RNA)
where:
Base-Base interactions energy: -888.989
where: short stacking energy: -367.076
Base-Backbone interact. energy: -0.820
local terms energy: -372.813401
where:
bonds (distance) C4'-P energy: -72.894
bonds (distance) P-C4' energy: -60.996
flat angles C4'-P-C4' energy: -81.191
flat angles P-C4'-P energy: -50.604
tors. eta vs tors. theta energy: -107.128
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: 3, replica: 7
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -1250.573104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.573104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.562647 (E_RNA)
where:
Base-Base interactions energy: -901.112
where: short stacking energy: -376.197
Base-Backbone interact. energy: 1.179
local terms energy: -351.628911
where:
bonds (distance) C4'-P energy: -56.774
bonds (distance) P-C4' energy: -56.954
flat angles C4'-P-C4' energy: -74.718
flat angles P-C4'-P energy: -53.900
tors. eta vs tors. theta energy: -109.283
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: 4, replica: 1
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -1216.460566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.460566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.663100 (E_RNA)
where:
Base-Base interactions energy: -863.965
where: short stacking energy: -350.944
Base-Backbone interact. energy: 0.310
local terms energy: -354.008279
where:
bonds (distance) C4'-P energy: -53.599
bonds (distance) P-C4' energy: -72.837
flat angles C4'-P-C4' energy: -77.545
flat angles P-C4'-P energy: -45.716
tors. eta vs tors. theta energy: -104.312
Dist. restrs. and SS energy: 1.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -1185.627646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.627646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.720800 (E_RNA)
where:
Base-Base interactions energy: -840.051
where: short stacking energy: -339.422
Base-Backbone interact. energy: -0.201
local terms energy: -346.468698
where:
bonds (distance) C4'-P energy: -67.195
bonds (distance) P-C4' energy: -54.951
flat angles C4'-P-C4' energy: -70.806
flat angles P-C4'-P energy: -55.086
tors. eta vs tors. theta energy: -98.432
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: 6, replica: 4
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -1157.037946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.037946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.287915 (E_RNA)
where:
Base-Base interactions energy: -806.004
where: short stacking energy: -325.093
Base-Backbone interact. energy: -0.958
local terms energy: -351.326244
where:
bonds (distance) C4'-P energy: -62.753
bonds (distance) P-C4' energy: -59.173
flat angles C4'-P-C4' energy: -71.408
flat angles P-C4'-P energy: -57.290
tors. eta vs tors. theta energy: -100.702
Dist. restrs. and SS energy: 1.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -1099.540804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.540804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.788223 (E_RNA)
where:
Base-Base interactions energy: -791.727
where: short stacking energy: -318.945
Base-Backbone interact. energy: -1.574
local terms energy: -307.529519
where:
bonds (distance) C4'-P energy: -50.250
bonds (distance) P-C4' energy: -68.727
flat angles C4'-P-C4' energy: -59.483
flat angles P-C4'-P energy: -44.781
tors. eta vs tors. theta energy: -84.288
Dist. restrs. and SS energy: 1.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -1066.435331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.435331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.032262 (E_RNA)
where:
Base-Base interactions energy: -765.709
where: short stacking energy: -301.544
Base-Backbone interact. energy: -0.322
local terms energy: -302.001106
where:
bonds (distance) C4'-P energy: -48.485
bonds (distance) P-C4' energy: -62.248
flat angles C4'-P-C4' energy: -65.952
flat angles P-C4'-P energy: -34.154
tors. eta vs tors. theta energy: -91.163
Dist. restrs. and SS energy: 1.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -913.684142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.684142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.931161 (E_RNA)
where:
Base-Base interactions energy: -663.960
where: short stacking energy: -249.789
Base-Backbone interact. energy: 0.958
local terms energy: -261.928913
where:
bonds (distance) C4'-P energy: -58.349
bonds (distance) P-C4' energy: -52.291
flat angles C4'-P-C4' energy: -58.524
flat angles P-C4'-P energy: -32.081
tors. eta vs tors. theta energy: -60.684
Dist. restrs. and SS energy: 11.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -1030.602639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.602639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.195056 (E_RNA)
where:
Base-Base interactions energy: -766.239
where: short stacking energy: -296.318
Base-Backbone interact. energy: 0.305
local terms energy: -270.633437
where:
bonds (distance) C4'-P energy: -44.429
bonds (distance) P-C4' energy: -44.270
flat angles C4'-P-C4' energy: -63.663
flat angles P-C4'-P energy: -27.574
tors. eta vs tors. theta energy: -90.698
Dist. restrs. and SS energy: 2.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.372 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -1296.494333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.494333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.561997 (E_RNA)
where:
Base-Base interactions energy: -908.907
where: short stacking energy: -382.278
Base-Backbone interact. energy: -2.143
local terms energy: -387.512259
where:
bonds (distance) C4'-P energy: -65.498
bonds (distance) P-C4' energy: -68.904
flat angles C4'-P-C4' energy: -82.026
flat angles P-C4'-P energy: -52.629
tors. eta vs tors. theta energy: -118.455
Dist. restrs. and SS energy: 2.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -1278.655459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.655459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.437591 (E_RNA)
where:
Base-Base interactions energy: -891.344
where: short stacking energy: -369.510
Base-Backbone interact. energy: 0.706
local terms energy: -388.799106
where:
bonds (distance) C4'-P energy: -71.174
bonds (distance) P-C4' energy: -69.643
flat angles C4'-P-C4' energy: -70.417
flat angles P-C4'-P energy: -55.373
tors. eta vs tors. theta energy: -122.192
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: 3, replica: 7
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -1249.619491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.619491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.950033 (E_RNA)
where:
Base-Base interactions energy: -887.290
where: short stacking energy: -355.007
Base-Backbone interact. energy: -1.156
local terms energy: -361.504623
where:
bonds (distance) C4'-P energy: -59.580
bonds (distance) P-C4' energy: -72.821
flat angles C4'-P-C4' energy: -64.749
flat angles P-C4'-P energy: -52.279
tors. eta vs tors. theta energy: -112.075
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: 4, replica: 1
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -1216.940102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.940102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.594254 (E_RNA)
where:
Base-Base interactions energy: -851.363
where: short stacking energy: -345.248
Base-Backbone interact. energy: -0.549
local terms energy: -365.682759
where:
bonds (distance) C4'-P energy: -61.998
bonds (distance) P-C4' energy: -64.563
flat angles C4'-P-C4' energy: -72.551
flat angles P-C4'-P energy: -55.359
tors. eta vs tors. theta energy: -111.212
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: 5, replica: 5
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -1175.643701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.643701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.372159 (E_RNA)
where:
Base-Base interactions energy: -838.790
where: short stacking energy: -333.117
Base-Backbone interact. energy: -0.735
local terms energy: -336.847754
where:
bonds (distance) C4'-P energy: -67.282
bonds (distance) P-C4' energy: -56.653
flat angles C4'-P-C4' energy: -61.264
flat angles P-C4'-P energy: -48.450
tors. eta vs tors. theta energy: -103.199
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: 6, replica: 4
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -1121.869276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.869276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.538147 (E_RNA)
where:
Base-Base interactions energy: -791.519
where: short stacking energy: -312.376
Base-Backbone interact. energy: -0.131
local terms energy: -333.086368
where:
bonds (distance) C4'-P energy: -56.284
bonds (distance) P-C4' energy: -64.920
flat angles C4'-P-C4' energy: -66.350
flat angles P-C4'-P energy: -49.508
tors. eta vs tors. theta energy: -96.025
Dist. restrs. and SS energy: 1.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -1077.276166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.276166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.803494 (E_RNA)
where:
Base-Base interactions energy: -770.996
where: short stacking energy: -301.071
Base-Backbone interact. energy: 1.744
local terms energy: -309.551035
where:
bonds (distance) C4'-P energy: -50.153
bonds (distance) P-C4' energy: -63.027
flat angles C4'-P-C4' energy: -60.769
flat angles P-C4'-P energy: -47.910
tors. eta vs tors. theta energy: -87.691
Dist. restrs. and SS energy: 1.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -1045.732590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.732590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.171869 (E_RNA)
where:
Base-Base interactions energy: -737.607
where: short stacking energy: -283.707
Base-Backbone interact. energy: -1.165
local terms energy: -309.399739
where:
bonds (distance) C4'-P energy: -67.511
bonds (distance) P-C4' energy: -53.420
flat angles C4'-P-C4' energy: -69.019
flat angles P-C4'-P energy: -36.881
tors. eta vs tors. theta energy: -82.568
Dist. restrs. and SS energy: 2.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -1040.080409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.080409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.255631 (E_RNA)
where:
Base-Base interactions energy: -740.096
where: short stacking energy: -289.474
Base-Backbone interact. energy: 1.119
local terms energy: -304.690053
where:
bonds (distance) C4'-P energy: -47.572
bonds (distance) P-C4' energy: -58.897
flat angles C4'-P-C4' energy: -69.335
flat angles P-C4'-P energy: -41.526
tors. eta vs tors. theta energy: -87.360
Dist. restrs. and SS energy: 3.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -889.875722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.875722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.748991 (E_RNA)
where:
Base-Base interactions energy: -645.952
where: short stacking energy: -240.555
Base-Backbone interact. energy: 0.546
local terms energy: -252.342550
where:
bonds (distance) C4'-P energy: -53.860
bonds (distance) P-C4' energy: -44.556
flat angles C4'-P-C4' energy: -60.282
flat angles P-C4'-P energy: -37.117
tors. eta vs tors. theta energy: -56.527
Dist. restrs. and SS energy: 7.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -1305.676279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.676279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.970785 (E_RNA)
where:
Base-Base interactions energy: -922.980
where: short stacking energy: -377.989
Base-Backbone interact. energy: -0.594
local terms energy: -383.396157
where:
bonds (distance) C4'-P energy: -75.324
bonds (distance) P-C4' energy: -66.266
flat angles C4'-P-C4' energy: -78.850
flat angles P-C4'-P energy: -50.762
tors. eta vs tors. theta energy: -112.194
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: 2, replica: 8
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -1283.742557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.742557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.069843 (E_RNA)
where:
Base-Base interactions energy: -894.999
where: short stacking energy: -373.115
Base-Backbone interact. energy: -0.437
local terms energy: -388.634568
where:
bonds (distance) C4'-P energy: -70.048
bonds (distance) P-C4' energy: -68.994
flat angles C4'-P-C4' energy: -74.987
flat angles P-C4'-P energy: -57.175
tors. eta vs tors. theta energy: -117.431
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: 7
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -1252.296998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.296998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.115858 (E_RNA)
where:
Base-Base interactions energy: -890.270
where: short stacking energy: -366.166
Base-Backbone interact. energy: -1.302
local terms energy: -361.543489
where:
bonds (distance) C4'-P energy: -58.486
bonds (distance) P-C4' energy: -57.724
flat angles C4'-P-C4' energy: -74.743
flat angles P-C4'-P energy: -53.765
tors. eta vs tors. theta energy: -116.824
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: 4, replica: 1
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -1202.381543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.381543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.325691 (E_RNA)
where:
Base-Base interactions energy: -851.903
where: short stacking energy: -335.103
Base-Backbone interact. energy: -0.447
local terms energy: -350.974869
where:
bonds (distance) C4'-P energy: -65.304
bonds (distance) P-C4' energy: -60.081
flat angles C4'-P-C4' energy: -68.806
flat angles P-C4'-P energy: -56.853
tors. eta vs tors. theta energy: -99.930
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: 5, replica: 5
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -1183.909427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.909427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.407207 (E_RNA)
where:
Base-Base interactions energy: -837.975
where: short stacking energy: -339.410
Base-Backbone interact. energy: -1.675
local terms energy: -344.757273
where:
bonds (distance) C4'-P energy: -57.771
bonds (distance) P-C4' energy: -58.049
flat angles C4'-P-C4' energy: -78.588
flat angles P-C4'-P energy: -42.744
tors. eta vs tors. theta energy: -107.605
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: 4
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -1168.365744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.365744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.905240 (E_RNA)
where:
Base-Base interactions energy: -821.491
where: short stacking energy: -322.206
Base-Backbone interact. energy: -1.404
local terms energy: -347.011178
where:
bonds (distance) C4'-P energy: -56.046
bonds (distance) P-C4' energy: -70.454
flat angles C4'-P-C4' energy: -66.065
flat angles P-C4'-P energy: -49.823
tors. eta vs tors. theta energy: -104.623
Dist. restrs. and SS energy: 1.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -1122.253206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.253206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.462466 (E_RNA)
where:
Base-Base interactions energy: -811.949
where: short stacking energy: -334.623
Base-Backbone interact. energy: -0.409
local terms energy: -311.104476
where:
bonds (distance) C4'-P energy: -57.251
bonds (distance) P-C4' energy: -37.201
flat angles C4'-P-C4' energy: -70.513
flat angles P-C4'-P energy: -45.686
tors. eta vs tors. theta energy: -100.454
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: 8, replica: 6
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -1095.265727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.265727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.497019 (E_RNA)
where:
Base-Base interactions energy: -797.228
where: short stacking energy: -319.772
Base-Backbone interact. energy: 0.293
local terms energy: -300.024736
where:
bonds (distance) C4'-P energy: -54.752
bonds (distance) P-C4' energy: -64.294
flat angles C4'-P-C4' energy: -63.023
flat angles P-C4'-P energy: -33.041
tors. eta vs tors. theta energy: -84.916
Dist. restrs. and SS energy: 1.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -1063.610274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.610274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.292543 (E_RNA)
where:
Base-Base interactions energy: -754.257
where: short stacking energy: -279.751
Base-Backbone interact. energy: -1.263
local terms energy: -308.773102
where:
bonds (distance) C4'-P energy: -58.449
bonds (distance) P-C4' energy: -51.694
flat angles C4'-P-C4' energy: -66.721
flat angles P-C4'-P energy: -41.302
tors. eta vs tors. theta energy: -90.607
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: 10, replica: 3
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -872.104853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.104853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.451638 (E_RNA)
where:
Base-Base interactions energy: -630.562
where: short stacking energy: -232.239
Base-Backbone interact. energy: -1.301
local terms energy: -248.588197
where:
bonds (distance) C4'-P energy: -40.489
bonds (distance) P-C4' energy: -61.166
flat angles C4'-P-C4' energy: -52.474
flat angles P-C4'-P energy: -39.590
tors. eta vs tors. theta energy: -54.868
Dist. restrs. and SS energy: 8.347 (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: 2
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -1281.502648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.502648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.393629 (E_RNA)
where:
Base-Base interactions energy: -902.491
where: short stacking energy: -364.589
Base-Backbone interact. energy: 0.583
local terms energy: -380.485715
where:
bonds (distance) C4'-P energy: -60.263
bonds (distance) P-C4' energy: -72.856
flat angles C4'-P-C4' energy: -76.996
flat angles P-C4'-P energy: -59.143
tors. eta vs tors. theta energy: -111.227
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: 2, replica: 8
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -1270.357145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.357145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.347310 (E_RNA)
where:
Base-Base interactions energy: -900.164
where: short stacking energy: -356.596
Base-Backbone interact. energy: 1.822
local terms energy: -373.005618
where:
bonds (distance) C4'-P energy: -72.489
bonds (distance) P-C4' energy: -63.849
flat angles C4'-P-C4' energy: -71.725
flat angles P-C4'-P energy: -50.427
tors. eta vs tors. theta energy: -114.515
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: 3, replica: 1
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -1230.714888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.714888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.264455 (E_RNA)
where:
Base-Base interactions energy: -880.325
where: short stacking energy: -366.767
Base-Backbone interact. energy: -0.236
local terms energy: -351.704114
where:
bonds (distance) C4'-P energy: -62.506
bonds (distance) P-C4' energy: -53.677
flat angles C4'-P-C4' energy: -74.005
flat angles P-C4'-P energy: -50.385
tors. eta vs tors. theta energy: -111.131
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: 4, replica: 7
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -1225.242743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.242743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.902786 (E_RNA)
where:
Base-Base interactions energy: -852.798
where: short stacking energy: -347.177
Base-Backbone interact. energy: -0.601
local terms energy: -372.503993
where:
bonds (distance) C4'-P energy: -70.679
bonds (distance) P-C4' energy: -62.274
flat angles C4'-P-C4' energy: -76.330
flat angles P-C4'-P energy: -52.178
tors. eta vs tors. theta energy: -111.043
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: 5, replica: 4
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -1190.795344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.795344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.025812 (E_RNA)
where:
Base-Base interactions energy: -841.026
where: short stacking energy: -339.288
Base-Backbone interact. energy: 0.285
local terms energy: -352.194997
where:
bonds (distance) C4'-P energy: -61.568
bonds (distance) P-C4' energy: -67.713
flat angles C4'-P-C4' energy: -72.460
flat angles P-C4'-P energy: -44.956
tors. eta vs tors. theta energy: -105.498
Dist. restrs. and SS energy: 1.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -1156.918732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.918732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.258823 (E_RNA)
where:
Base-Base interactions energy: -831.354
where: short stacking energy: -332.862
Base-Backbone interact. energy: 1.718
local terms energy: -328.622483
where:
bonds (distance) C4'-P energy: -60.758
bonds (distance) P-C4' energy: -55.389
flat angles C4'-P-C4' energy: -66.046
flat angles P-C4'-P energy: -46.870
tors. eta vs tors. theta energy: -99.559
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: 7, replica: 9
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -1099.353080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.353080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.466384 (E_RNA)
where:
Base-Base interactions energy: -781.128
where: short stacking energy: -309.001
Base-Backbone interact. energy: -0.886
local terms energy: -318.452634
where:
bonds (distance) C4'-P energy: -51.914
bonds (distance) P-C4' energy: -47.802
flat angles C4'-P-C4' energy: -71.091
flat angles P-C4'-P energy: -52.503
tors. eta vs tors. theta energy: -95.143
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: 8, replica: 6
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -1076.869579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.869579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.310125 (E_RNA)
where:
Base-Base interactions energy: -771.674
where: short stacking energy: -291.771
Base-Backbone interact. energy: -1.580
local terms energy: -305.056068
where:
bonds (distance) C4'-P energy: -55.193
bonds (distance) P-C4' energy: -68.674
flat angles C4'-P-C4' energy: -66.834
flat angles P-C4'-P energy: -29.655
tors. eta vs tors. theta energy: -84.701
Dist. restrs. and SS energy: 1.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -1053.307419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.307419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.344216 (E_RNA)
where:
Base-Base interactions energy: -765.360
where: short stacking energy: -297.657
Base-Backbone interact. energy: -0.778
local terms energy: -289.206387
where:
bonds (distance) C4'-P energy: -51.799
bonds (distance) P-C4' energy: -48.546
flat angles C4'-P-C4' energy: -60.974
flat angles P-C4'-P energy: -39.894
tors. eta vs tors. theta energy: -87.993
Dist. restrs. and SS energy: 2.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -892.436108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.436108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.535690 (E_RNA)
where:
Base-Base interactions energy: -641.608
where: short stacking energy: -251.209
Base-Backbone interact. energy: -1.009
local terms energy: -260.917836
where:
bonds (distance) C4'-P energy: -48.378
bonds (distance) P-C4' energy: -54.061
flat angles C4'-P-C4' energy: -55.938
flat angles P-C4'-P energy: -40.530
tors. eta vs tors. theta energy: -62.011
Dist. restrs. and SS energy: 11.100 (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: 2
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -1295.638088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.638088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.339449 (E_RNA)
where:
Base-Base interactions energy: -911.269
where: short stacking energy: -365.989
Base-Backbone interact. energy: -1.735
local terms energy: -384.334764
where:
bonds (distance) C4'-P energy: -63.760
bonds (distance) P-C4' energy: -71.906
flat angles C4'-P-C4' energy: -74.208
flat angles P-C4'-P energy: -62.808
tors. eta vs tors. theta energy: -111.654
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: 2, replica: 1
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -1273.539697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.539697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.809185 (E_RNA)
where:
Base-Base interactions energy: -890.771
where: short stacking energy: -368.193
Base-Backbone interact. energy: -0.979
local terms energy: -383.058270
where:
bonds (distance) C4'-P energy: -66.291
bonds (distance) P-C4' energy: -75.532
flat angles C4'-P-C4' energy: -79.436
flat angles P-C4'-P energy: -51.111
tors. eta vs tors. theta energy: -110.688
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: 3, replica: 8
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -1272.652444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.652444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.125620 (E_RNA)
where:
Base-Base interactions energy: -896.627
where: short stacking energy: -375.250
Base-Backbone interact. energy: 0.922
local terms energy: -377.420541
where:
bonds (distance) C4'-P energy: -56.518
bonds (distance) P-C4' energy: -70.705
flat angles C4'-P-C4' energy: -73.505
flat angles P-C4'-P energy: -59.796
tors. eta vs tors. theta energy: -116.896
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: 4, replica: 4
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -1201.466461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.466461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.156339 (E_RNA)
where:
Base-Base interactions energy: -837.810
where: short stacking energy: -342.459
Base-Backbone interact. energy: -1.837
local terms energy: -362.509332
where:
bonds (distance) C4'-P energy: -70.145
bonds (distance) P-C4' energy: -61.234
flat angles C4'-P-C4' energy: -74.434
flat angles P-C4'-P energy: -51.087
tors. eta vs tors. theta energy: -105.609
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: 5, replica: 7
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -1194.570874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.570874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.013865 (E_RNA)
where:
Base-Base interactions energy: -839.024
where: short stacking energy: -348.667
Base-Backbone interact. energy: -0.113
local terms energy: -356.876953
where:
bonds (distance) C4'-P energy: -51.746
bonds (distance) P-C4' energy: -71.580
flat angles C4'-P-C4' energy: -74.247
flat angles P-C4'-P energy: -52.753
tors. eta vs tors. theta energy: -106.551
Dist. restrs. and SS energy: 1.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -1145.541936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.541936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.802579 (E_RNA)
where:
Base-Base interactions energy: -801.559
where: short stacking energy: -323.609
Base-Backbone interact. energy: 0.833
local terms energy: -346.076041
where:
bonds (distance) C4'-P energy: -62.928
bonds (distance) P-C4' energy: -63.686
flat angles C4'-P-C4' energy: -73.626
flat angles P-C4'-P energy: -49.535
tors. eta vs tors. theta energy: -96.301
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: 7, replica: 9
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -1120.831290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.831290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.400904 (E_RNA)
where:
Base-Base interactions energy: -796.830
where: short stacking energy: -311.385
Base-Backbone interact. energy: -0.392
local terms energy: -325.178384
where:
bonds (distance) C4'-P energy: -56.957
bonds (distance) P-C4' energy: -54.905
flat angles C4'-P-C4' energy: -71.864
flat angles P-C4'-P energy: -46.096
tors. eta vs tors. theta energy: -95.356
Dist. restrs. and SS energy: 1.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -1079.148365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.148365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.920699 (E_RNA)
where:
Base-Base interactions energy: -763.440
where: short stacking energy: -298.158
Base-Backbone interact. energy: -1.398
local terms energy: -315.082641
where:
bonds (distance) C4'-P energy: -61.703
bonds (distance) P-C4' energy: -51.080
flat angles C4'-P-C4' energy: -68.084
flat angles P-C4'-P energy: -49.929
tors. eta vs tors. theta energy: -84.286
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: 9, replica: 10
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -1062.518418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.518418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.764773 (E_RNA)
where:
Base-Base interactions energy: -767.797
where: short stacking energy: -298.012
Base-Backbone interact. energy: 3.727
local terms energy: -301.695061
where:
bonds (distance) C4'-P energy: -44.158
bonds (distance) P-C4' energy: -56.598
flat angles C4'-P-C4' energy: -68.150
flat angles P-C4'-P energy: -49.364
tors. eta vs tors. theta energy: -83.426
Dist. restrs. and SS energy: 3.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -901.035433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.035433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.650269 (E_RNA)
where:
Base-Base interactions energy: -647.184
where: short stacking energy: -244.164
Base-Backbone interact. energy: 2.181
local terms energy: -264.647206
where:
bonds (distance) C4'-P energy: -55.792
bonds (distance) P-C4' energy: -53.339
flat angles C4'-P-C4' energy: -59.461
flat angles P-C4'-P energy: -34.172
tors. eta vs tors. theta energy: -61.883
Dist. restrs. and SS energy: 8.615 (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: 2
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -1312.658161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.658161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.889458 (E_RNA)
where:
Base-Base interactions energy: -920.978
where: short stacking energy: -381.863
Base-Backbone interact. energy: -0.820
local terms energy: -392.091370
where:
bonds (distance) C4'-P energy: -69.020
bonds (distance) P-C4' energy: -72.955
flat angles C4'-P-C4' energy: -81.055
flat angles P-C4'-P energy: -54.233
tors. eta vs tors. theta energy: -114.828
Dist. restrs. and SS energy: 1.231 (S_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: 352
Temperature: 0.950000
Total energy: -1275.847562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.847562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.454626 (E_RNA)
where:
Base-Base interactions energy: -916.824
where: short stacking energy: -372.896
Base-Backbone interact. energy: 0.869
local terms energy: -360.500191
where:
bonds (distance) C4'-P energy: -69.638
bonds (distance) P-C4' energy: -55.417
flat angles C4'-P-C4' energy: -79.497
flat angles P-C4'-P energy: -51.239
tors. eta vs tors. theta energy: -104.710
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: 3, replica: 8
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -1248.578155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.578155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.318476 (E_RNA)
where:
Base-Base interactions energy: -875.465
where: short stacking energy: -355.962
Base-Backbone interact. energy: -0.850
local terms energy: -373.003137
where:
bonds (distance) C4'-P energy: -68.108
bonds (distance) P-C4' energy: -71.026
flat angles C4'-P-C4' energy: -72.319
flat angles P-C4'-P energy: -52.643
tors. eta vs tors. theta energy: -108.908
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: 4, replica: 4
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -1219.782615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.782615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.475037 (E_RNA)
where:
Base-Base interactions energy: -851.454
where: short stacking energy: -342.073
Base-Backbone interact. energy: -0.424
local terms energy: -369.597042
where:
bonds (distance) C4'-P energy: -61.784
bonds (distance) P-C4' energy: -69.425
flat angles C4'-P-C4' energy: -75.681
flat angles P-C4'-P energy: -52.545
tors. eta vs tors. theta energy: -110.162
Dist. restrs. and SS energy: 1.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -1177.971573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.971573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.334155 (E_RNA)
where:
Base-Base interactions energy: -833.276
where: short stacking energy: -339.238
Base-Backbone interact. energy: 0.384
local terms energy: -346.442057
where:
bonds (distance) C4'-P energy: -57.718
bonds (distance) P-C4' energy: -60.925
flat angles C4'-P-C4' energy: -76.962
flat angles P-C4'-P energy: -48.695
tors. eta vs tors. theta energy: -102.142
Dist. restrs. and SS energy: 1.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -1163.126465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.126465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.288692 (E_RNA)
where:
Base-Base interactions energy: -824.404
where: short stacking energy: -338.256
Base-Backbone interact. energy: 1.593
local terms energy: -341.478313
where:
bonds (distance) C4'-P energy: -49.511
bonds (distance) P-C4' energy: -66.388
flat angles C4'-P-C4' energy: -76.189
flat angles P-C4'-P energy: -40.964
tors. eta vs tors. theta energy: -108.426
Dist. restrs. and SS energy: 1.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -1110.023106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.023106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.372089 (E_RNA)
where:
Base-Base interactions energy: -825.707
where: short stacking energy: -329.087
Base-Backbone interact. energy: -0.260
local terms energy: -285.404982
where:
bonds (distance) C4'-P energy: -32.590
bonds (distance) P-C4' energy: -41.861
flat angles C4'-P-C4' energy: -67.530
flat angles P-C4'-P energy: -46.158
tors. eta vs tors. theta energy: -97.265
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: 8, replica: 6
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -1103.407178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.407178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.109311 (E_RNA)
where:
Base-Base interactions energy: -795.719
where: short stacking energy: -312.421
Base-Backbone interact. energy: 1.655
local terms energy: -311.045603
where:
bonds (distance) C4'-P energy: -46.755
bonds (distance) P-C4' energy: -56.147
flat angles C4'-P-C4' energy: -72.141
flat angles P-C4'-P energy: -41.562
tors. eta vs tors. theta energy: -94.441
Dist. restrs. and SS energy: 1.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -1037.426216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.426216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.225739 (E_RNA)
where:
Base-Base interactions energy: -748.389
where: short stacking energy: -299.355
Base-Backbone interact. energy: -1.213
local terms energy: -289.623040
where:
bonds (distance) C4'-P energy: -51.840
bonds (distance) P-C4' energy: -51.037
flat angles C4'-P-C4' energy: -65.541
flat angles P-C4'-P energy: -34.697
tors. eta vs tors. theta energy: -86.508
Dist. restrs. and SS energy: 1.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -925.582079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.582079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.753560 (E_RNA)
where:
Base-Base interactions energy: -670.136
where: short stacking energy: -261.760
Base-Backbone interact. energy: -0.843
local terms energy: -266.775108
where:
bonds (distance) C4'-P energy: -51.695
bonds (distance) P-C4' energy: -47.823
flat angles C4'-P-C4' energy: -65.061
flat angles P-C4'-P energy: -35.574
tors. eta vs tors. theta energy: -66.621
Dist. restrs. and SS energy: 12.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -1297.297384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.297384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.384806 (E_RNA)
where:
Base-Base interactions energy: -914.317
where: short stacking energy: -378.276
Base-Backbone interact. energy: -0.181
local terms energy: -383.886647
where:
bonds (distance) C4'-P energy: -65.301
bonds (distance) P-C4' energy: -63.573
flat angles C4'-P-C4' energy: -75.134
flat angles P-C4'-P energy: -61.286
tors. eta vs tors. theta energy: -118.594
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: 2, replica: 1
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -1278.017453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.017453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.682696 (E_RNA)
where:
Base-Base interactions energy: -898.243
where: short stacking energy: -369.023
Base-Backbone interact. energy: -0.823
local terms energy: -380.616951
where:
bonds (distance) C4'-P energy: -62.731
bonds (distance) P-C4' energy: -71.760
flat angles C4'-P-C4' energy: -71.869
flat angles P-C4'-P energy: -63.198
tors. eta vs tors. theta energy: -111.059
Dist. restrs. and SS energy: 1.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -1268.576946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.576946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.107655 (E_RNA)
where:
Base-Base interactions energy: -875.652
where: short stacking energy: -362.450
Base-Backbone interact. energy: -0.878
local terms energy: -392.577475
where:
bonds (distance) C4'-P energy: -77.470
bonds (distance) P-C4' energy: -65.079
flat angles C4'-P-C4' energy: -76.749
flat angles P-C4'-P energy: -55.970
tors. eta vs tors. theta energy: -117.309
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: 4, replica: 4
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -1225.128701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.128701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.134283 (E_RNA)
where:
Base-Base interactions energy: -860.934
where: short stacking energy: -343.206
Base-Backbone interact. energy: -0.136
local terms energy: -365.064107
where:
bonds (distance) C4'-P energy: -60.690
bonds (distance) P-C4' energy: -70.400
flat angles C4'-P-C4' energy: -71.540
flat angles P-C4'-P energy: -46.833
tors. eta vs tors. theta energy: -115.601
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: 5, replica: 7
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -1207.172696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.172696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.671951 (E_RNA)
where:
Base-Base interactions energy: -853.407
where: short stacking energy: -333.987
Base-Backbone interact. energy: -1.760
local terms energy: -353.504209
where:
bonds (distance) C4'-P energy: -51.685
bonds (distance) P-C4' energy: -66.726
flat angles C4'-P-C4' energy: -74.277
flat angles P-C4'-P energy: -54.914
tors. eta vs tors. theta energy: -105.902
Dist. restrs. and SS energy: 1.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -1188.654871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.654871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.498974 (E_RNA)
where:
Base-Base interactions energy: -848.575
where: short stacking energy: -336.048
Base-Backbone interact. energy: -0.077
local terms energy: -340.847800
where:
bonds (distance) C4'-P energy: -54.412
bonds (distance) P-C4' energy: -69.693
flat angles C4'-P-C4' energy: -64.850
flat angles P-C4'-P energy: -42.128
tors. eta vs tors. theta energy: -109.765
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: 7, replica: 9
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -1113.202791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.202791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.132788 (E_RNA)
where:
Base-Base interactions energy: -796.178
where: short stacking energy: -322.142
Base-Backbone interact. energy: 0.034
local terms energy: -317.988914
where:
bonds (distance) C4'-P energy: -65.833
bonds (distance) P-C4' energy: -49.899
flat angles C4'-P-C4' energy: -66.885
flat angles P-C4'-P energy: -37.839
tors. eta vs tors. theta energy: -97.532
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: 8, replica: 10
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -1087.472388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.472388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.933915 (E_RNA)
where:
Base-Base interactions energy: -784.704
where: short stacking energy: -311.913
Base-Backbone interact. energy: 0.027
local terms energy: -304.256863
where:
bonds (distance) C4'-P energy: -60.330
bonds (distance) P-C4' energy: -43.203
flat angles C4'-P-C4' energy: -66.639
flat angles P-C4'-P energy: -44.741
tors. eta vs tors. theta energy: -89.343
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: 6
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -1063.026918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.026918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.028552 (E_RNA)
where:
Base-Base interactions energy: -768.267
where: short stacking energy: -307.791
Base-Backbone interact. energy: 0.478
local terms energy: -298.239460
where:
bonds (distance) C4'-P energy: -42.941
bonds (distance) P-C4' energy: -48.814
flat angles C4'-P-C4' energy: -72.108
flat angles P-C4'-P energy: -42.936
tors. eta vs tors. theta energy: -91.442
Dist. restrs. and SS energy: 3.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -920.738743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.738743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.008130 (E_RNA)
where:
Base-Base interactions energy: -662.199
where: short stacking energy: -238.737
Base-Backbone interact. energy: 6.033
local terms energy: -271.841500
where:
bonds (distance) C4'-P energy: -45.859
bonds (distance) P-C4' energy: -58.144
flat angles C4'-P-C4' energy: -55.013
flat angles P-C4'-P energy: -42.184
tors. eta vs tors. theta energy: -70.642
Dist. restrs. and SS energy: 7.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -1306.165311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.165311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.311615 (E_RNA)
where:
Base-Base interactions energy: -915.628
where: short stacking energy: -375.840
Base-Backbone interact. energy: -0.695
local terms energy: -390.989185
where:
bonds (distance) C4'-P energy: -71.595
bonds (distance) P-C4' energy: -71.690
flat angles C4'-P-C4' energy: -76.538
flat angles P-C4'-P energy: -61.322
tors. eta vs tors. theta energy: -109.845
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: 2, replica: 1
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -1300.503726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.503726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.507157 (E_RNA)
where:
Base-Base interactions energy: -923.684
where: short stacking energy: -362.518
Base-Backbone interact. energy: -0.112
local terms energy: -378.711681
where:
bonds (distance) C4'-P energy: -58.629
bonds (distance) P-C4' energy: -72.282
flat angles C4'-P-C4' energy: -82.174
flat angles P-C4'-P energy: -51.874
tors. eta vs tors. theta energy: -113.752
Dist. restrs. and SS energy: 2.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -1246.073289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.073289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.409840 (E_RNA)
where:
Base-Base interactions energy: -875.589
where: short stacking energy: -365.691
Base-Backbone interact. energy: 1.539
local terms energy: -373.528492
where:
bonds (distance) C4'-P energy: -61.142
bonds (distance) P-C4' energy: -70.563
flat angles C4'-P-C4' energy: -70.398
flat angles P-C4'-P energy: -63.352
tors. eta vs tors. theta energy: -108.073
Dist. restrs. and SS energy: 1.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -1233.703453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.703453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.998994 (E_RNA)
where:
Base-Base interactions energy: -867.692
where: short stacking energy: -356.365
Base-Backbone interact. energy: 2.466
local terms energy: -369.773512
where:
bonds (distance) C4'-P energy: -54.513
bonds (distance) P-C4' energy: -71.625
flat angles C4'-P-C4' energy: -79.722
flat angles P-C4'-P energy: -52.765
tors. eta vs tors. theta energy: -111.149
Dist. restrs. and SS energy: 1.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -1182.858298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.858298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.329127 (E_RNA)
where:
Base-Base interactions energy: -849.669
where: short stacking energy: -332.109
Base-Backbone interact. energy: -0.453
local terms energy: -333.207074
where:
bonds (distance) C4'-P energy: -52.813
bonds (distance) P-C4' energy: -55.802
flat angles C4'-P-C4' energy: -67.551
flat angles P-C4'-P energy: -53.232
tors. eta vs tors. theta energy: -103.810
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: 6, replica: 7
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -1142.192935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.192935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.669355 (E_RNA)
where:
Base-Base interactions energy: -795.253
where: short stacking energy: -308.633
Base-Backbone interact. energy: -0.779
local terms energy: -347.637538
where:
bonds (distance) C4'-P energy: -62.906
bonds (distance) P-C4' energy: -63.471
flat angles C4'-P-C4' energy: -66.269
flat angles P-C4'-P energy: -53.918
tors. eta vs tors. theta energy: -101.074
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: 7, replica: 10
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -1125.027041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.027041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.035366 (E_RNA)
where:
Base-Base interactions energy: -810.177
where: short stacking energy: -326.729
Base-Backbone interact. energy: -1.055
local terms energy: -314.803281
where:
bonds (distance) C4'-P energy: -49.420
bonds (distance) P-C4' energy: -50.924
flat angles C4'-P-C4' energy: -71.879
flat angles P-C4'-P energy: -48.431
tors. eta vs tors. theta energy: -94.150
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -1076.525306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.525306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.295708 (E_RNA)
where:
Base-Base interactions energy: -806.906
where: short stacking energy: -323.346
Base-Backbone interact. energy: -0.432
local terms energy: -272.345566
where:
bonds (distance) C4'-P energy: -53.193
bonds (distance) P-C4' energy: -30.998
flat angles C4'-P-C4' energy: -69.325
flat angles P-C4'-P energy: -34.514
tors. eta vs tors. theta energy: -84.316
Dist. restrs. and SS energy: 2.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -1072.277978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.277978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.251360 (E_RNA)
where:
Base-Base interactions energy: -768.241
where: short stacking energy: -293.150
Base-Backbone interact. energy: 2.085
local terms energy: -307.095495
where:
bonds (distance) C4'-P energy: -53.237
bonds (distance) P-C4' energy: -61.479
flat angles C4'-P-C4' energy: -59.539
flat angles P-C4'-P energy: -40.539
tors. eta vs tors. theta energy: -92.301
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: 10, replica: 3
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -888.831226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.831226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.060052 (E_RNA)
where:
Base-Base interactions energy: -648.971
where: short stacking energy: -250.454
Base-Backbone interact. energy: 0.250
local terms energy: -252.339000
where:
bonds (distance) C4'-P energy: -30.833
bonds (distance) P-C4' energy: -57.374
flat angles C4'-P-C4' energy: -53.786
flat angles P-C4'-P energy: -49.801
tors. eta vs tors. theta energy: -60.545
Dist. restrs. and SS energy: 12.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -1301.203274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.203274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.722819 (E_RNA)
where:
Base-Base interactions energy: -914.588
where: short stacking energy: -376.342
Base-Backbone interact. energy: 0.198
local terms energy: -387.333391
where:
bonds (distance) C4'-P energy: -59.658
bonds (distance) P-C4' energy: -70.566
flat angles C4'-P-C4' energy: -81.236
flat angles P-C4'-P energy: -61.392
tors. eta vs tors. theta energy: -114.481
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: 2, replica: 1
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -1282.856023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.856023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.472780 (E_RNA)
where:
Base-Base interactions energy: -902.458
where: short stacking energy: -375.870
Base-Backbone interact. energy: -0.672
local terms energy: -380.342950
where:
bonds (distance) C4'-P energy: -67.366
bonds (distance) P-C4' energy: -64.369
flat angles C4'-P-C4' energy: -74.990
flat angles P-C4'-P energy: -58.823
tors. eta vs tors. theta energy: -114.796
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: 3, replica: 4
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -1245.628788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.628788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.250074 (E_RNA)
where:
Base-Base interactions energy: -874.188
where: short stacking energy: -356.785
Base-Backbone interact. energy: -0.405
local terms energy: -371.656877
where:
bonds (distance) C4'-P energy: -66.017
bonds (distance) P-C4' energy: -72.512
flat angles C4'-P-C4' energy: -73.467
flat angles P-C4'-P energy: -48.617
tors. eta vs tors. theta energy: -111.043
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: 4, replica: 8
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -1234.200020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.200020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.175382 (E_RNA)
where:
Base-Base interactions energy: -863.909
where: short stacking energy: -358.605
Base-Backbone interact. energy: -0.557
local terms energy: -370.708901
where:
bonds (distance) C4'-P energy: -55.517
bonds (distance) P-C4' energy: -69.550
flat angles C4'-P-C4' energy: -75.945
flat angles P-C4'-P energy: -59.261
tors. eta vs tors. theta energy: -110.436
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: 5, replica: 5
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -1193.068034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.068034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.107659 (E_RNA)
where:
Base-Base interactions energy: -839.050
where: short stacking energy: -359.812
Base-Backbone interact. energy: -1.375
local terms energy: -353.682610
where:
bonds (distance) C4'-P energy: -58.679
bonds (distance) P-C4' energy: -58.788
flat angles C4'-P-C4' energy: -75.719
flat angles P-C4'-P energy: -52.705
tors. eta vs tors. theta energy: -107.791
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: 6, replica: 7
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -1150.512900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.512900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.278004 (E_RNA)
where:
Base-Base interactions energy: -828.306
where: short stacking energy: -337.471
Base-Backbone interact. energy: -0.701
local terms energy: -323.270506
where:
bonds (distance) C4'-P energy: -38.025
bonds (distance) P-C4' energy: -58.345
flat angles C4'-P-C4' energy: -75.876
flat angles P-C4'-P energy: -46.060
tors. eta vs tors. theta energy: -104.964
Dist. restrs. and SS energy: 1.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -1110.271602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.271602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.968408 (E_RNA)
where:
Base-Base interactions energy: -800.540
where: short stacking energy: -311.729
Base-Backbone interact. energy: -1.363
local terms energy: -309.065597
where:
bonds (distance) C4'-P energy: -56.931
bonds (distance) P-C4' energy: -61.810
flat angles C4'-P-C4' energy: -68.731
flat angles P-C4'-P energy: -27.532
tors. eta vs tors. theta energy: -94.061
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: 8, replica: 6
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -1058.059455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.059455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.922768 (E_RNA)
where:
Base-Base interactions energy: -754.756
where: short stacking energy: -305.988
Base-Backbone interact. energy: 1.706
local terms energy: -307.871991
where:
bonds (distance) C4'-P energy: -44.514
bonds (distance) P-C4' energy: -59.810
flat angles C4'-P-C4' energy: -63.206
flat angles P-C4'-P energy: -41.122
tors. eta vs tors. theta energy: -99.220
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: 9, replica: 9
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -1048.547996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.547996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.965435 (E_RNA)
where:
Base-Base interactions energy: -760.992
where: short stacking energy: -286.899
Base-Backbone interact. energy: -0.468
local terms energy: -289.505148
where:
bonds (distance) C4'-P energy: -49.516
bonds (distance) P-C4' energy: -46.102
flat angles C4'-P-C4' energy: -67.479
flat angles P-C4'-P energy: -28.838
tors. eta vs tors. theta energy: -97.569
Dist. restrs. and SS energy: 2.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -865.722270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.722270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.620291 (E_RNA)
where:
Base-Base interactions energy: -611.241
where: short stacking energy: -253.483
Base-Backbone interact. energy: -0.551
local terms energy: -268.828187
where:
bonds (distance) C4'-P energy: -55.167
bonds (distance) P-C4' energy: -46.310
flat angles C4'-P-C4' energy: -66.152
flat angles P-C4'-P energy: -33.386
tors. eta vs tors. theta energy: -67.813
Dist. restrs. and SS energy: 14.898 (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: 1
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -1336.910327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.910327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.245305 (E_RNA)
where:
Base-Base interactions energy: -923.333
where: short stacking energy: -387.283
Base-Backbone interact. energy: -0.136
local terms energy: -413.776844
where:
bonds (distance) C4'-P energy: -74.636
bonds (distance) P-C4' energy: -73.265
flat angles C4'-P-C4' energy: -80.921
flat angles P-C4'-P energy: -64.883
tors. eta vs tors. theta energy: -120.071
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: 356
Temperature: 0.950000
Total energy: -1295.254478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.254478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.075247 (E_RNA)
where:
Base-Base interactions energy: -898.648
where: short stacking energy: -374.237
Base-Backbone interact. energy: 0.467
local terms energy: -397.893562
where:
bonds (distance) C4'-P energy: -73.775
bonds (distance) P-C4' energy: -69.007
flat angles C4'-P-C4' energy: -78.027
flat angles P-C4'-P energy: -58.863
tors. eta vs tors. theta energy: -118.222
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: 3, replica: 8
=====================================
Write number: 356
Temperature: 1.000000
Total energy: -1256.192972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.192972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.308208 (E_RNA)
where:
Base-Base interactions energy: -891.454
where: short stacking energy: -371.364
Base-Backbone interact. energy: 1.012
local terms energy: -366.866132
where:
bonds (distance) C4'-P energy: -66.844
bonds (distance) P-C4' energy: -59.973
flat angles C4'-P-C4' energy: -76.896
flat angles P-C4'-P energy: -48.984
tors. eta vs tors. theta energy: -114.169
Dist. restrs. and SS energy: 1.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -1227.546792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.546792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.241038 (E_RNA)
where:
Base-Base interactions energy: -860.376
where: short stacking energy: -363.839
Base-Backbone interact. energy: -0.370
local terms energy: -367.494375
where:
bonds (distance) C4'-P energy: -71.372
bonds (distance) P-C4' energy: -63.561
flat angles C4'-P-C4' energy: -73.536
flat angles P-C4'-P energy: -50.636
tors. eta vs tors. theta energy: -108.389
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: 5, replica: 7
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -1181.640100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.640100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.174874 (E_RNA)
where:
Base-Base interactions energy: -828.983
where: short stacking energy: -319.422
Base-Backbone interact. energy: 0.089
local terms energy: -354.487549
where:
bonds (distance) C4'-P energy: -56.867
bonds (distance) P-C4' energy: -71.031
flat angles C4'-P-C4' energy: -66.207
flat angles P-C4'-P energy: -51.925
tors. eta vs tors. theta energy: -108.458
Dist. restrs. and SS energy: 1.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -1179.411405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.411405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.517977 (E_RNA)
where:
Base-Base interactions energy: -841.514
where: short stacking energy: -341.817
Base-Backbone interact. energy: -0.102
local terms energy: -338.901439
where:
bonds (distance) C4'-P energy: -52.799
bonds (distance) P-C4' energy: -60.526
flat angles C4'-P-C4' energy: -70.157
flat angles P-C4'-P energy: -52.081
tors. eta vs tors. theta energy: -103.339
Dist. restrs. and SS energy: 1.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 356
Temperature: 1.200000
Total energy: -1104.403848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.403848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.474936 (E_RNA)
where:
Base-Base interactions energy: -806.387
where: short stacking energy: -308.900
Base-Backbone interact. energy: -1.974
local terms energy: -297.113391
where:
bonds (distance) C4'-P energy: -54.001
bonds (distance) P-C4' energy: -52.358
flat angles C4'-P-C4' energy: -64.918
flat angles P-C4'-P energy: -36.508
tors. eta vs tors. theta energy: -89.329
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: 8, replica: 6
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -1066.032861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.032861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.837804 (E_RNA)
where:
Base-Base interactions energy: -764.692
where: short stacking energy: -306.996
Base-Backbone interact. energy: 1.199
local terms energy: -303.344680
where:
bonds (distance) C4'-P energy: -56.823
bonds (distance) P-C4' energy: -52.055
flat angles C4'-P-C4' energy: -60.840
flat angles P-C4'-P energy: -45.072
tors. eta vs tors. theta energy: -88.555
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -1027.092409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.092409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.167446 (E_RNA)
where:
Base-Base interactions energy: -719.961
where: short stacking energy: -283.502
Base-Backbone interact. energy: -0.187
local terms energy: -310.019997
where:
bonds (distance) C4'-P energy: -54.849
bonds (distance) P-C4' energy: -55.160
flat angles C4'-P-C4' energy: -68.682
flat angles P-C4'-P energy: -38.991
tors. eta vs tors. theta energy: -92.338
Dist. restrs. and SS energy: 3.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -872.523528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.523528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.554017 (E_RNA)
where:
Base-Base interactions energy: -614.674
where: short stacking energy: -230.920
Base-Backbone interact. energy: -0.205
local terms energy: -271.674831
where:
bonds (distance) C4'-P energy: -54.473
bonds (distance) P-C4' energy: -50.009
flat angles C4'-P-C4' energy: -56.812
flat angles P-C4'-P energy: -46.050
tors. eta vs tors. theta energy: -64.331
Dist. restrs. and SS energy: 14.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -1296.478772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.478772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.346151 (E_RNA)
where:
Base-Base interactions energy: -913.329
where: short stacking energy: -369.849
Base-Backbone interact. energy: -0.403
local terms energy: -383.614790
where:
bonds (distance) C4'-P energy: -63.392
bonds (distance) P-C4' energy: -64.688
flat angles C4'-P-C4' energy: -80.340
flat angles P-C4'-P energy: -63.455
tors. eta vs tors. theta energy: -111.740
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: 2, replica: 2
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -1285.012886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.012886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.496970 (E_RNA)
where:
Base-Base interactions energy: -907.774
where: short stacking energy: -385.189
Base-Backbone interact. energy: -0.275
local terms energy: -377.447960
where:
bonds (distance) C4'-P energy: -72.725
bonds (distance) P-C4' energy: -61.205
flat angles C4'-P-C4' energy: -79.750
flat angles P-C4'-P energy: -50.370
tors. eta vs tors. theta energy: -113.399
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: 3, replica: 8
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -1258.386345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.386345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.037641 (E_RNA)
where:
Base-Base interactions energy: -891.094
where: short stacking energy: -357.508
Base-Backbone interact. energy: 0.802
local terms energy: -368.745319
where:
bonds (distance) C4'-P energy: -71.245
bonds (distance) P-C4' energy: -63.342
flat angles C4'-P-C4' energy: -73.742
flat angles P-C4'-P energy: -51.936
tors. eta vs tors. theta energy: -108.480
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: 4
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -1228.790390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.790390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.982897 (E_RNA)
where:
Base-Base interactions energy: -875.768
where: short stacking energy: -356.117
Base-Backbone interact. energy: 0.286
local terms energy: -354.501707
where:
bonds (distance) C4'-P energy: -58.825
bonds (distance) P-C4' energy: -62.911
flat angles C4'-P-C4' energy: -74.843
flat angles P-C4'-P energy: -50.475
tors. eta vs tors. theta energy: -107.446
Dist. restrs. and SS energy: 1.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -1183.454739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.454739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.897558 (E_RNA)
where:
Base-Base interactions energy: -827.892
where: short stacking energy: -346.151
Base-Backbone interact. energy: -0.140
local terms energy: -356.865413
where:
bonds (distance) C4'-P energy: -64.755
bonds (distance) P-C4' energy: -47.427
flat angles C4'-P-C4' energy: -75.734
flat angles P-C4'-P energy: -53.359
tors. eta vs tors. theta energy: -115.591
Dist. restrs. and SS energy: 1.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -1111.885572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.885572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.510878 (E_RNA)
where:
Base-Base interactions energy: -787.262
where: short stacking energy: -312.514
Base-Backbone interact. energy: -2.002
local terms energy: -324.246881
where:
bonds (distance) C4'-P energy: -61.356
bonds (distance) P-C4' energy: -57.593
flat angles C4'-P-C4' energy: -63.084
flat angles P-C4'-P energy: -49.480
tors. eta vs tors. theta energy: -92.734
Dist. restrs. and SS energy: 1.625 (S_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: 357
Temperature: 1.200000
Total energy: -1095.950557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.950557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.626627 (E_RNA)
where:
Base-Base interactions energy: -765.704
where: short stacking energy: -294.192
Base-Backbone interact. energy: -0.242
local terms energy: -331.680898
where:
bonds (distance) C4'-P energy: -58.948
bonds (distance) P-C4' energy: -68.770
flat angles C4'-P-C4' energy: -68.557
flat angles P-C4'-P energy: -49.878
tors. eta vs tors. theta energy: -85.528
Dist. restrs. and SS energy: 1.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -1060.867146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.867146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.497891 (E_RNA)
where:
Base-Base interactions energy: -756.190
where: short stacking energy: -296.331
Base-Backbone interact. energy: -0.414
local terms energy: -305.893475
where:
bonds (distance) C4'-P energy: -49.175
bonds (distance) P-C4' energy: -54.351
flat angles C4'-P-C4' energy: -66.551
flat angles P-C4'-P energy: -42.979
tors. eta vs tors. theta energy: -92.837
Dist. restrs. and SS energy: 1.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -1047.836115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.836115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.825471 (E_RNA)
where:
Base-Base interactions energy: -749.733
where: short stacking energy: -303.574
Base-Backbone interact. energy: -1.509
local terms energy: -298.583628
where:
bonds (distance) C4'-P energy: -56.718
bonds (distance) P-C4' energy: -56.881
flat angles C4'-P-C4' energy: -69.276
flat angles P-C4'-P energy: -26.630
tors. eta vs tors. theta energy: -89.078
Dist. restrs. and SS energy: 1.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -887.029931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.029931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.635190 (E_RNA)
where:
Base-Base interactions energy: -646.402
where: short stacking energy: -236.414
Base-Backbone interact. energy: 3.707
local terms energy: -258.939828
where:
bonds (distance) C4'-P energy: -52.180
bonds (distance) P-C4' energy: -57.647
flat angles C4'-P-C4' energy: -51.857
flat angles P-C4'-P energy: -36.117
tors. eta vs tors. theta energy: -61.138
Dist. restrs. and SS energy: 14.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -1303.636174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.636174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.771103 (E_RNA)
where:
Base-Base interactions energy: -918.648
where: short stacking energy: -383.704
Base-Backbone interact. energy: -1.051
local terms energy: -385.072118
where:
bonds (distance) C4'-P energy: -65.937
bonds (distance) P-C4' energy: -65.685
flat angles C4'-P-C4' energy: -84.283
flat angles P-C4'-P energy: -52.757
tors. eta vs tors. theta energy: -116.410
Dist. restrs. and SS energy: 1.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -1280.376154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.376154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.980343 (E_RNA)
where:
Base-Base interactions energy: -914.597
where: short stacking energy: -375.925
Base-Backbone interact. energy: -0.547
local terms energy: -365.836724
where:
bonds (distance) C4'-P energy: -56.915
bonds (distance) P-C4' energy: -61.858
flat angles C4'-P-C4' energy: -76.338
flat angles P-C4'-P energy: -52.554
tors. eta vs tors. theta energy: -118.172
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: 3, replica: 8
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -1257.139492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.139492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.766970 (E_RNA)
where:
Base-Base interactions energy: -881.020
where: short stacking energy: -354.649
Base-Backbone interact. energy: -1.184
local terms energy: -375.563472
where:
bonds (distance) C4'-P energy: -59.654
bonds (distance) P-C4' energy: -67.194
flat angles C4'-P-C4' energy: -83.301
flat angles P-C4'-P energy: -54.450
tors. eta vs tors. theta energy: -110.964
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: 4, replica: 4
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -1231.828714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.828714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.018221 (E_RNA)
where:
Base-Base interactions energy: -866.970
where: short stacking energy: -364.597
Base-Backbone interact. energy: -0.767
local terms energy: -365.281033
where:
bonds (distance) C4'-P energy: -64.059
bonds (distance) P-C4' energy: -58.262
flat angles C4'-P-C4' energy: -73.236
flat angles P-C4'-P energy: -54.079
tors. eta vs tors. theta energy: -115.645
Dist. restrs. and SS energy: 1.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -1132.677454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.677454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.626498 (E_RNA)
where:
Base-Base interactions energy: -806.568
where: short stacking energy: -330.491
Base-Backbone interact. energy: -0.434
local terms energy: -327.624880
where:
bonds (distance) C4'-P energy: -70.890
bonds (distance) P-C4' energy: -51.427
flat angles C4'-P-C4' energy: -66.379
flat angles P-C4'-P energy: -46.325
tors. eta vs tors. theta energy: -92.604
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: 6, replica: 7
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -1189.867590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.867590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.830720 (E_RNA)
where:
Base-Base interactions energy: -852.575
where: short stacking energy: -343.717
Base-Backbone interact. energy: -0.843
local terms energy: -337.413540
where:
bonds (distance) C4'-P energy: -60.024
bonds (distance) P-C4' energy: -53.417
flat angles C4'-P-C4' energy: -72.179
flat angles P-C4'-P energy: -38.804
tors. eta vs tors. theta energy: -112.990
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: 7, replica: 5
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -1099.962904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.962904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.370799 (E_RNA)
where:
Base-Base interactions energy: -790.143
where: short stacking energy: -314.710
Base-Backbone interact. energy: -0.265
local terms energy: -313.962285
where:
bonds (distance) C4'-P energy: -55.466
bonds (distance) P-C4' energy: -57.845
flat angles C4'-P-C4' energy: -63.942
flat angles P-C4'-P energy: -44.694
tors. eta vs tors. theta energy: -92.016
Dist. restrs. and SS energy: 4.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -1080.092370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.092370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.743660 (E_RNA)
where:
Base-Base interactions energy: -788.108
where: short stacking energy: -313.241
Base-Backbone interact. energy: -1.370
local terms energy: -294.266342
where:
bonds (distance) C4'-P energy: -45.189
bonds (distance) P-C4' energy: -47.392
flat angles C4'-P-C4' energy: -78.554
flat angles P-C4'-P energy: -34.779
tors. eta vs tors. theta energy: -88.353
Dist. restrs. and SS energy: 3.651 (S_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: 358
Temperature: 1.300000
Total energy: -1051.187952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.187952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.630309 (E_RNA)
where:
Base-Base interactions energy: -739.867
where: short stacking energy: -280.826
Base-Backbone interact. energy: -0.005
local terms energy: -312.758471
where:
bonds (distance) C4'-P energy: -69.726
bonds (distance) P-C4' energy: -53.565
flat angles C4'-P-C4' energy: -68.918
flat angles P-C4'-P energy: -45.748
tors. eta vs tors. theta energy: -74.801
Dist. restrs. and SS energy: 1.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -900.989697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.989697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.228839 (E_RNA)
where:
Base-Base interactions energy: -642.127
where: short stacking energy: -244.891
Base-Backbone interact. energy: -0.373
local terms energy: -268.729177
where:
bonds (distance) C4'-P energy: -49.555
bonds (distance) P-C4' energy: -49.131
flat angles C4'-P-C4' energy: -55.177
flat angles P-C4'-P energy: -47.071
tors. eta vs tors. theta energy: -67.796
Dist. restrs. and SS energy: 10.239 (S_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: 359
Temperature: 0.900000
Total energy: -1299.488604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.488604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.338255 (E_RNA)
where:
Base-Base interactions energy: -908.387
where: short stacking energy: -379.601
Base-Backbone interact. energy: -0.457
local terms energy: -391.494962
where:
bonds (distance) C4'-P energy: -67.218
bonds (distance) P-C4' energy: -73.285
flat angles C4'-P-C4' energy: -78.190
flat angles P-C4'-P energy: -50.415
tors. eta vs tors. theta energy: -122.386
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: 2, replica: 1
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -1301.238824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.238824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.541324 (E_RNA)
where:
Base-Base interactions energy: -914.957
where: short stacking energy: -381.774
Base-Backbone interact. energy: -1.429
local terms energy: -385.154933
where:
bonds (distance) C4'-P energy: -73.113
bonds (distance) P-C4' energy: -57.654
flat angles C4'-P-C4' energy: -73.986
flat angles P-C4'-P energy: -61.523
tors. eta vs tors. theta energy: -118.878
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: 3, replica: 8
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -1261.031111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.031111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.988431 (E_RNA)
where:
Base-Base interactions energy: -895.015
where: short stacking energy: -363.027
Base-Backbone interact. energy: 0.430
local terms energy: -367.403079
where:
bonds (distance) C4'-P energy: -72.260
bonds (distance) P-C4' energy: -70.308
flat angles C4'-P-C4' energy: -71.335
flat angles P-C4'-P energy: -44.172
tors. eta vs tors. theta energy: -109.327
Dist. restrs. and SS energy: 0.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -1230.254215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.254215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.944679 (E_RNA)
where:
Base-Base interactions energy: -876.213
where: short stacking energy: -346.635
Base-Backbone interact. energy: -0.471
local terms energy: -354.260114
where:
bonds (distance) C4'-P energy: -55.771
bonds (distance) P-C4' energy: -56.563
flat angles C4'-P-C4' energy: -79.250
flat angles P-C4'-P energy: -50.915
tors. eta vs tors. theta energy: -111.761
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: 5, replica: 10
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -1151.727352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.727352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.333453 (E_RNA)
where:
Base-Base interactions energy: -805.516
where: short stacking energy: -334.899
Base-Backbone interact. energy: -0.337
local terms energy: -346.480443
where:
bonds (distance) C4'-P energy: -61.837
bonds (distance) P-C4' energy: -67.618
flat angles C4'-P-C4' energy: -64.172
flat angles P-C4'-P energy: -55.756
tors. eta vs tors. theta energy: -97.099
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: 6, replica: 7
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -1201.384737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.384737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.550709 (E_RNA)
where:
Base-Base interactions energy: -856.536
where: short stacking energy: -349.203
Base-Backbone interact. energy: -0.452
local terms energy: -345.562825
where:
bonds (distance) C4'-P energy: -64.987
bonds (distance) P-C4' energy: -56.385
flat angles C4'-P-C4' energy: -67.614
flat angles P-C4'-P energy: -47.154
tors. eta vs tors. theta energy: -109.423
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: 5
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -1084.253909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.253909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.012983 (E_RNA)
where:
Base-Base interactions energy: -779.135
where: short stacking energy: -312.666
Base-Backbone interact. energy: -0.634
local terms energy: -312.243794
where:
bonds (distance) C4'-P energy: -50.229
bonds (distance) P-C4' energy: -57.794
flat angles C4'-P-C4' energy: -59.583
flat angles P-C4'-P energy: -45.304
tors. eta vs tors. theta energy: -99.334
Dist. restrs. and SS energy: 7.759 (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: 359
Temperature: 1.250000
Total energy: -1061.853292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.853292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.007430 (E_RNA)
where:
Base-Base interactions energy: -754.770
where: short stacking energy: -288.074
Base-Backbone interact. energy: -1.106
local terms energy: -307.131120
where:
bonds (distance) C4'-P energy: -55.394
bonds (distance) P-C4' energy: -58.558
flat angles C4'-P-C4' energy: -66.203
flat angles P-C4'-P energy: -43.420
tors. eta vs tors. theta energy: -83.556
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: 9
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -1059.638376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.638376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.750419 (E_RNA)
where:
Base-Base interactions energy: -746.286
where: short stacking energy: -295.181
Base-Backbone interact. energy: -0.503
local terms energy: -313.961665
where:
bonds (distance) C4'-P energy: -61.014
bonds (distance) P-C4' energy: -51.876
flat angles C4'-P-C4' energy: -68.382
flat angles P-C4'-P energy: -43.016
tors. eta vs tors. theta energy: -89.675
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: 10, replica: 3
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -884.101008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.101008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.652728 (E_RNA)
where:
Base-Base interactions energy: -632.573
where: short stacking energy: -239.398
Base-Backbone interact. energy: -0.389
local terms energy: -257.690293
where:
bonds (distance) C4'-P energy: -52.076
bonds (distance) P-C4' energy: -47.112
flat angles C4'-P-C4' energy: -64.935
flat angles P-C4'-P energy: -31.109
tors. eta vs tors. theta energy: -62.459
Dist. restrs. and SS energy: 6.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -1301.564572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.564572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.415089 (E_RNA)
where:
Base-Base interactions energy: -918.994
where: short stacking energy: -385.180
Base-Backbone interact. energy: -0.278
local terms energy: -383.143128
where:
bonds (distance) C4'-P energy: -64.198
bonds (distance) P-C4' energy: -66.889
flat angles C4'-P-C4' energy: -75.863
flat angles P-C4'-P energy: -56.640
tors. eta vs tors. theta energy: -119.553
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: 2, replica: 2
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -1279.927797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.927797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.373756 (E_RNA)
where:
Base-Base interactions energy: -892.899
where: short stacking energy: -373.658
Base-Backbone interact. energy: -0.598
local terms energy: -386.877061
where:
bonds (distance) C4'-P energy: -67.892
bonds (distance) P-C4' energy: -67.944
flat angles C4'-P-C4' energy: -81.142
flat angles P-C4'-P energy: -54.221
tors. eta vs tors. theta energy: -115.679
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -1237.217288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.217288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.809330 (E_RNA)
where:
Base-Base interactions energy: -868.839
where: short stacking energy: -357.813
Base-Backbone interact. energy: 0.448
local terms energy: -370.419225
where:
bonds (distance) C4'-P energy: -64.627
bonds (distance) P-C4' energy: -70.922
flat angles C4'-P-C4' energy: -75.651
flat angles P-C4'-P energy: -52.750
tors. eta vs tors. theta energy: -106.470
Dist. restrs. and SS energy: 1.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -1223.861885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.861885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.544081 (E_RNA)
where:
Base-Base interactions energy: -870.437
where: short stacking energy: -354.700
Base-Backbone interact. energy: -0.865
local terms energy: -353.590517
where:
bonds (distance) C4'-P energy: -59.253
bonds (distance) P-C4' energy: -59.094
flat angles C4'-P-C4' energy: -72.249
flat angles P-C4'-P energy: -49.684
tors. eta vs tors. theta energy: -113.310
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -1212.356784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.356784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.915132 (E_RNA)
where:
Base-Base interactions energy: -874.683
where: short stacking energy: -346.800
Base-Backbone interact. energy: 0.440
local terms energy: -338.672904
where:
bonds (distance) C4'-P energy: -60.431
bonds (distance) P-C4' energy: -53.808
flat angles C4'-P-C4' energy: -74.531
flat angles P-C4'-P energy: -47.506
tors. eta vs tors. theta energy: -102.397
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: 360
Temperature: 1.150000
Total energy: -1116.692995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.692995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.998647 (E_RNA)
where:
Base-Base interactions energy: -790.631
where: short stacking energy: -313.359
Base-Backbone interact. energy: -1.244
local terms energy: -326.124009
where:
bonds (distance) C4'-P energy: -56.730
bonds (distance) P-C4' energy: -54.614
flat angles C4'-P-C4' energy: -69.846
flat angles P-C4'-P energy: -58.181
tors. eta vs tors. theta energy: -86.753
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: 7, replica: 5
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -1097.639971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.639971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.861918 (E_RNA)
where:
Base-Base interactions energy: -799.532
where: short stacking energy: -324.137
Base-Backbone interact. energy: -0.362
local terms energy: -298.968421
where:
bonds (distance) C4'-P energy: -37.965
bonds (distance) P-C4' energy: -53.057
flat angles C4'-P-C4' energy: -61.620
flat angles P-C4'-P energy: -49.243
tors. eta vs tors. theta energy: -97.084
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: 8, replica: 6
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -1073.749069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.749069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.131014 (E_RNA)
where:
Base-Base interactions energy: -769.113
where: short stacking energy: -298.361
Base-Backbone interact. energy: -2.024
local terms energy: -304.994273
where:
bonds (distance) C4'-P energy: -55.271
bonds (distance) P-C4' energy: -60.662
flat angles C4'-P-C4' energy: -59.876
flat angles P-C4'-P energy: -44.955
tors. eta vs tors. theta energy: -84.231
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: 9, replica: 9
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -1062.048399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.048399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.855881 (E_RNA)
where:
Base-Base interactions energy: -767.695
where: short stacking energy: -302.438
Base-Backbone interact. energy: -0.679
local terms energy: -297.481355
where:
bonds (distance) C4'-P energy: -48.507
bonds (distance) P-C4' energy: -41.589
flat angles C4'-P-C4' energy: -70.358
flat angles P-C4'-P energy: -41.696
tors. eta vs tors. theta energy: -95.331
Dist. restrs. and SS energy: 3.807 (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: 3
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -856.050399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.050399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.124616 (E_RNA)
where:
Base-Base interactions energy: -630.514
where: short stacking energy: -237.738
Base-Backbone interact. energy: 0.988
local terms energy: -243.598320
where:
bonds (distance) C4'-P energy: -41.905
bonds (distance) P-C4' energy: -55.505
flat angles C4'-P-C4' energy: -52.595
flat angles P-C4'-P energy: -29.307
tors. eta vs tors. theta energy: -64.287
Dist. restrs. and SS energy: 17.074 (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: 1
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -1307.937092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.937092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.515203 (E_RNA)
where:
Base-Base interactions energy: -913.530
where: short stacking energy: -384.741
Base-Backbone interact. energy: -2.026
local terms energy: -392.959797
where:
bonds (distance) C4'-P energy: -72.450
bonds (distance) P-C4' energy: -68.503
flat angles C4'-P-C4' energy: -78.152
flat angles P-C4'-P energy: -54.665
tors. eta vs tors. theta energy: -119.189
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: 2, replica: 2
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -1284.196966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.196966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.352780 (E_RNA)
where:
Base-Base interactions energy: -897.969
where: short stacking energy: -377.907
Base-Backbone interact. energy: -0.900
local terms energy: -386.483002
where:
bonds (distance) C4'-P energy: -62.643
bonds (distance) P-C4' energy: -70.445
flat angles C4'-P-C4' energy: -81.379
flat angles P-C4'-P energy: -53.691
tors. eta vs tors. theta energy: -118.326
Dist. restrs. and SS energy: 1.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -1257.970211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.970211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.113811 (E_RNA)
where:
Base-Base interactions energy: -897.051
where: short stacking energy: -363.699
Base-Backbone interact. energy: 0.630
local terms energy: -361.692326
where:
bonds (distance) C4'-P energy: -60.795
bonds (distance) P-C4' energy: -59.114
flat angles C4'-P-C4' energy: -75.586
flat angles P-C4'-P energy: -53.206
tors. eta vs tors. theta energy: -112.993
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: 361
Temperature: 1.050000
Total energy: -1225.138762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.138762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.879489 (E_RNA)
where:
Base-Base interactions energy: -873.707
where: short stacking energy: -342.303
Base-Backbone interact. energy: -0.399
local terms energy: -351.773448
where:
bonds (distance) C4'-P energy: -54.133
bonds (distance) P-C4' energy: -61.658
flat angles C4'-P-C4' energy: -75.578
flat angles P-C4'-P energy: -53.848
tors. eta vs tors. theta energy: -106.557
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: 5, replica: 4
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -1209.116293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.116293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.839698 (E_RNA)
where:
Base-Base interactions energy: -858.110
where: short stacking energy: -336.937
Base-Backbone interact. energy: -0.718
local terms energy: -351.010826
where:
bonds (distance) C4'-P energy: -56.535
bonds (distance) P-C4' energy: -62.835
flat angles C4'-P-C4' energy: -75.981
flat angles P-C4'-P energy: -57.547
tors. eta vs tors. theta energy: -98.113
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: 6, replica: 5
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -1121.437147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.437147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.149070 (E_RNA)
where:
Base-Base interactions energy: -788.458
where: short stacking energy: -319.208
Base-Backbone interact. energy: -1.336
local terms energy: -334.355665
where:
bonds (distance) C4'-P energy: -61.388
bonds (distance) P-C4' energy: -67.791
flat angles C4'-P-C4' energy: -66.945
flat angles P-C4'-P energy: -45.767
tors. eta vs tors. theta energy: -92.464
Dist. restrs. and SS energy: 2.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -1092.433655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.433655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.919046 (E_RNA)
where:
Base-Base interactions energy: -785.585
where: short stacking energy: -321.025
Base-Backbone interact. energy: -1.473
local terms energy: -306.860734
where:
bonds (distance) C4'-P energy: -47.751
bonds (distance) P-C4' energy: -38.299
flat angles C4'-P-C4' energy: -70.855
flat angles P-C4'-P energy: -52.654
tors. eta vs tors. theta energy: -97.301
Dist. restrs. and SS energy: 1.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -1099.979210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.979210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.019060 (E_RNA)
where:
Base-Base interactions energy: -796.830
where: short stacking energy: -307.889
Base-Backbone interact. energy: -0.884
local terms energy: -303.980769
where:
bonds (distance) C4'-P energy: -54.509
bonds (distance) P-C4' energy: -43.959
flat angles C4'-P-C4' energy: -74.510
flat angles P-C4'-P energy: -43.553
tors. eta vs tors. theta energy: -87.450
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -1064.976468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.976468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.635285 (E_RNA)
where:
Base-Base interactions energy: -740.298
where: short stacking energy: -291.638
Base-Backbone interact. energy: -0.888
local terms energy: -325.449034
where:
bonds (distance) C4'-P energy: -59.647
bonds (distance) P-C4' energy: -59.672
flat angles C4'-P-C4' energy: -67.573
flat angles P-C4'-P energy: -46.413
tors. eta vs tors. theta energy: -92.144
Dist. restrs. and SS energy: 1.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -846.048914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.048914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.511807 (E_RNA)
where:
Base-Base interactions energy: -593.531
where: short stacking energy: -223.835
Base-Backbone interact. energy: -0.345
local terms energy: -273.635396
where:
bonds (distance) C4'-P energy: -56.241
bonds (distance) P-C4' energy: -47.762
flat angles C4'-P-C4' energy: -66.923
flat angles P-C4'-P energy: -36.841
tors. eta vs tors. theta energy: -65.868
Dist. restrs. and SS energy: 21.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -1322.845731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.845731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.831622 (E_RNA)
where:
Base-Base interactions energy: -923.079
where: short stacking energy: -385.409
Base-Backbone interact. energy: -2.322
local terms energy: -398.429823
where:
bonds (distance) C4'-P energy: -69.861
bonds (distance) P-C4' energy: -65.759
flat angles C4'-P-C4' energy: -82.929
flat angles P-C4'-P energy: -57.960
tors. eta vs tors. theta energy: -121.920
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: 2, replica: 2
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -1279.372113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.372113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.106496 (E_RNA)
where:
Base-Base interactions energy: -894.891
where: short stacking energy: -360.316
Base-Backbone interact. energy: -0.800
local terms energy: -384.415600
where:
bonds (distance) C4'-P energy: -61.270
bonds (distance) P-C4' energy: -72.422
flat angles C4'-P-C4' energy: -85.021
flat angles P-C4'-P energy: -51.566
tors. eta vs tors. theta energy: -114.136
Dist. restrs. and SS energy: 0.734 (S_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: -1259.591185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.591185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.453027 (E_RNA)
where:
Base-Base interactions energy: -869.165
where: short stacking energy: -362.284
Base-Backbone interact. energy: -0.843
local terms energy: -390.444564
where:
bonds (distance) C4'-P energy: -67.520
bonds (distance) P-C4' energy: -70.501
flat angles C4'-P-C4' energy: -80.148
flat angles P-C4'-P energy: -57.475
tors. eta vs tors. theta energy: -114.800
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: 4, replica: 7
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -1207.152109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.152109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.100366 (E_RNA)
where:
Base-Base interactions energy: -864.011
where: short stacking energy: -348.138
Base-Backbone interact. energy: -0.957
local terms energy: -344.276461
where:
bonds (distance) C4'-P energy: -60.484
bonds (distance) P-C4' energy: -69.521
flat angles C4'-P-C4' energy: -70.626
flat angles P-C4'-P energy: -39.189
tors. eta vs tors. theta energy: -104.456
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -1152.380739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.380739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.752201 (E_RNA)
where:
Base-Base interactions energy: -836.102
where: short stacking energy: -346.572
Base-Backbone interact. energy: 1.217
local terms energy: -318.867186
where:
bonds (distance) C4'-P energy: -57.271
bonds (distance) P-C4' energy: -58.617
flat angles C4'-P-C4' energy: -64.214
flat angles P-C4'-P energy: -41.605
tors. eta vs tors. theta energy: -97.160
Dist. restrs. and SS energy: 1.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -1179.483793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.483793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.769033 (E_RNA)
where:
Base-Base interactions energy: -863.868
where: short stacking energy: -354.768
Base-Backbone interact. energy: -0.114
local terms energy: -318.041017
where:
bonds (distance) C4'-P energy: -62.841
bonds (distance) P-C4' energy: -41.023
flat angles C4'-P-C4' energy: -66.534
flat angles P-C4'-P energy: -42.292
tors. eta vs tors. theta energy: -105.351
Dist. restrs. and SS energy: 1.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -1125.079863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.079863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.303590 (E_RNA)
where:
Base-Base interactions energy: -809.611
where: short stacking energy: -331.500
Base-Backbone interact. energy: -1.100
local terms energy: -316.592540
where:
bonds (distance) C4'-P energy: -55.982
bonds (distance) P-C4' energy: -55.302
flat angles C4'-P-C4' energy: -64.996
flat angles P-C4'-P energy: -42.661
tors. eta vs tors. theta energy: -97.651
Dist. restrs. and SS energy: 2.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -1078.791272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.791272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.947096 (E_RNA)
where:
Base-Base interactions energy: -766.622
where: short stacking energy: -297.903
Base-Backbone interact. energy: -0.527
local terms energy: -312.798023
where:
bonds (distance) C4'-P energy: -58.164
bonds (distance) P-C4' energy: -65.746
flat angles C4'-P-C4' energy: -59.870
flat angles P-C4'-P energy: -43.770
tors. eta vs tors. theta energy: -85.249
Dist. restrs. and SS energy: 1.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -1074.878204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.878204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.623861 (E_RNA)
where:
Base-Base interactions energy: -776.940
where: short stacking energy: -304.402
Base-Backbone interact. energy: 1.494
local terms energy: -302.177219
where:
bonds (distance) C4'-P energy: -37.506
bonds (distance) P-C4' energy: -52.994
flat angles C4'-P-C4' energy: -70.821
flat angles P-C4'-P energy: -48.878
tors. eta vs tors. theta energy: -91.978
Dist. restrs. and SS energy: 2.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -836.571617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.571617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.316195 (E_RNA)
where:
Base-Base interactions energy: -619.445
where: short stacking energy: -238.659
Base-Backbone interact. energy: -1.488
local terms energy: -236.383160
where:
bonds (distance) C4'-P energy: -43.075
bonds (distance) P-C4' energy: -51.896
flat angles C4'-P-C4' energy: -58.178
flat angles P-C4'-P energy: -19.554
tors. eta vs tors. theta energy: -63.680
Dist. restrs. and SS energy: 20.745 (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: 1
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -1326.894518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.894518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.372374 (E_RNA)
where:
Base-Base interactions energy: -937.654
where: short stacking energy: -395.252
Base-Backbone interact. energy: -0.593
local terms energy: -389.124597
where:
bonds (distance) C4'-P energy: -68.856
bonds (distance) P-C4' energy: -61.928
flat angles C4'-P-C4' energy: -79.990
flat angles P-C4'-P energy: -56.382
tors. eta vs tors. theta energy: -121.969
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: 2, replica: 8
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -1281.336626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.336626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.790559 (E_RNA)
where:
Base-Base interactions energy: -913.070
where: short stacking energy: -379.048
Base-Backbone interact. energy: -2.042
local terms energy: -366.678912
where:
bonds (distance) C4'-P energy: -59.012
bonds (distance) P-C4' energy: -58.804
flat angles C4'-P-C4' energy: -79.561
flat angles P-C4'-P energy: -54.594
tors. eta vs tors. theta energy: -114.709
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: 3, replica: 2
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -1265.864699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.864699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.289036 (E_RNA)
where:
Base-Base interactions energy: -890.547
where: short stacking energy: -362.114
Base-Backbone interact. energy: -0.019
local terms energy: -375.723208
where:
bonds (distance) C4'-P energy: -68.928
bonds (distance) P-C4' energy: -65.101
flat angles C4'-P-C4' energy: -78.805
flat angles P-C4'-P energy: -56.187
tors. eta vs tors. theta energy: -106.703
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: 4, replica: 7
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -1223.017193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.017193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.803282 (E_RNA)
where:
Base-Base interactions energy: -872.699
where: short stacking energy: -348.310
Base-Backbone interact. energy: -0.258
local terms energy: -350.845679
where:
bonds (distance) C4'-P energy: -60.301
bonds (distance) P-C4' energy: -55.313
flat angles C4'-P-C4' energy: -74.209
flat angles P-C4'-P energy: -54.485
tors. eta vs tors. theta energy: -106.537
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: 5, replica: 5
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -1141.491640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.491640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.922930 (E_RNA)
where:
Base-Base interactions energy: -811.913
where: short stacking energy: -334.140
Base-Backbone interact. energy: 0.378
local terms energy: -331.388345
where:
bonds (distance) C4'-P energy: -66.584
bonds (distance) P-C4' energy: -65.358
flat angles C4'-P-C4' energy: -59.582
flat angles P-C4'-P energy: -49.495
tors. eta vs tors. theta energy: -90.369
Dist. restrs. and SS energy: 1.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -1194.294680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.294680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.672729 (E_RNA)
where:
Base-Base interactions energy: -853.998
where: short stacking energy: -341.261
Base-Backbone interact. energy: -0.340
local terms energy: -341.334717
where:
bonds (distance) C4'-P energy: -61.918
bonds (distance) P-C4' energy: -67.032
flat angles C4'-P-C4' energy: -65.865
flat angles P-C4'-P energy: -44.165
tors. eta vs tors. theta energy: -102.356
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: 7, replica: 9
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -1104.717548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.717548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.758631 (E_RNA)
where:
Base-Base interactions energy: -798.529
where: short stacking energy: -307.784
Base-Backbone interact. energy: 2.095
local terms energy: -311.325109
where:
bonds (distance) C4'-P energy: -49.488
bonds (distance) P-C4' energy: -62.459
flat angles C4'-P-C4' energy: -70.017
flat angles P-C4'-P energy: -33.636
tors. eta vs tors. theta energy: -95.725
Dist. restrs. and SS energy: 3.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -1091.466033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.466033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.918303 (E_RNA)
where:
Base-Base interactions energy: -768.878
where: short stacking energy: -307.487
Base-Backbone interact. energy: 2.660
local terms energy: -328.700305
where:
bonds (distance) C4'-P energy: -60.554
bonds (distance) P-C4' energy: -48.192
flat angles C4'-P-C4' energy: -71.003
flat angles P-C4'-P energy: -46.122
tors. eta vs tors. theta energy: -102.829
Dist. restrs. and SS energy: 3.452 (S_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: 363
Temperature: 1.300000
Total energy: -1071.804149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.804149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.359967 (E_RNA)
where:
Base-Base interactions energy: -765.529
where: short stacking energy: -308.066
Base-Backbone interact. energy: -1.027
local terms energy: -307.803509
where:
bonds (distance) C4'-P energy: -44.416
bonds (distance) P-C4' energy: -65.983
flat angles C4'-P-C4' energy: -63.512
flat angles P-C4'-P energy: -40.853
tors. eta vs tors. theta energy: -93.040
Dist. restrs. and SS energy: 2.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -871.183237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.183237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.319609 (E_RNA)
where:
Base-Base interactions energy: -621.886
where: short stacking energy: -251.244
Base-Backbone interact. energy: 2.254
local terms energy: -266.686932
where:
bonds (distance) C4'-P energy: -55.405
bonds (distance) P-C4' energy: -56.730
flat angles C4'-P-C4' energy: -51.752
flat angles P-C4'-P energy: -27.067
tors. eta vs tors. theta energy: -75.733
Dist. restrs. and SS energy: 15.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -1300.067728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.067728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.612324 (E_RNA)
where:
Base-Base interactions energy: -921.121
where: short stacking energy: -384.612
Base-Backbone interact. energy: 0.353
local terms energy: -380.844756
where:
bonds (distance) C4'-P energy: -61.562
bonds (distance) P-C4' energy: -66.041
flat angles C4'-P-C4' energy: -84.018
flat angles P-C4'-P energy: -53.628
tors. eta vs tors. theta energy: -115.595
Dist. restrs. and SS energy: 1.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -1274.844891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.844891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.492038 (E_RNA)
where:
Base-Base interactions energy: -909.693
where: short stacking energy: -379.760
Base-Backbone interact. energy: -0.184
local terms energy: -365.615450
where:
bonds (distance) C4'-P energy: -56.930
bonds (distance) P-C4' energy: -68.736
flat angles C4'-P-C4' energy: -74.383
flat angles P-C4'-P energy: -52.216
tors. eta vs tors. theta energy: -113.350
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: 3, replica: 2
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -1248.423016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.423016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.294334 (E_RNA)
where:
Base-Base interactions energy: -882.440
where: short stacking energy: -361.318
Base-Backbone interact. energy: -0.529
local terms energy: -366.325369
where:
bonds (distance) C4'-P energy: -62.454
bonds (distance) P-C4' energy: -69.754
flat angles C4'-P-C4' energy: -81.991
flat angles P-C4'-P energy: -42.160
tors. eta vs tors. theta energy: -109.966
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: 4, replica: 7
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -1246.035677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.035677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.222703 (E_RNA)
where:
Base-Base interactions energy: -877.811
where: short stacking energy: -365.681
Base-Backbone interact. energy: -0.285
local terms energy: -369.126372
where:
bonds (distance) C4'-P energy: -62.503
bonds (distance) P-C4' energy: -62.863
flat angles C4'-P-C4' energy: -75.967
flat angles P-C4'-P energy: -56.715
tors. eta vs tors. theta energy: -111.080
Dist. restrs. and SS energy: 1.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -1214.818172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.818172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.527147 (E_RNA)
where:
Base-Base interactions energy: -867.246
where: short stacking energy: -345.004
Base-Backbone interact. energy: -1.271
local terms energy: -348.010597
where:
bonds (distance) C4'-P energy: -62.970
bonds (distance) P-C4' energy: -50.818
flat angles C4'-P-C4' energy: -66.840
flat angles P-C4'-P energy: -59.685
tors. eta vs tors. theta energy: -107.698
Dist. restrs. and SS energy: 1.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -1113.113459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.113459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.659357 (E_RNA)
where:
Base-Base interactions energy: -789.619
where: short stacking energy: -319.986
Base-Backbone interact. energy: 0.006
local terms energy: -325.045731
where:
bonds (distance) C4'-P energy: -55.128
bonds (distance) P-C4' energy: -57.470
flat angles C4'-P-C4' energy: -71.231
flat angles P-C4'-P energy: -46.695
tors. eta vs tors. theta energy: -94.522
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: 7, replica: 6
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -1123.996079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.996079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.442239 (E_RNA)
where:
Base-Base interactions energy: -795.230
where: short stacking energy: -333.542
Base-Backbone interact. energy: -1.234
local terms energy: -328.978460
where:
bonds (distance) C4'-P energy: -55.319
bonds (distance) P-C4' energy: -63.364
flat angles C4'-P-C4' energy: -65.319
flat angles P-C4'-P energy: -41.947
tors. eta vs tors. theta energy: -103.031
Dist. restrs. and SS energy: 1.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -1059.601135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.601135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.855952 (E_RNA)
where:
Base-Base interactions energy: -747.261
where: short stacking energy: -295.082
Base-Backbone interact. energy: -0.927
local terms energy: -312.667969
where:
bonds (distance) C4'-P energy: -45.656
bonds (distance) P-C4' energy: -62.159
flat angles C4'-P-C4' energy: -70.393
flat angles P-C4'-P energy: -47.193
tors. eta vs tors. theta energy: -87.266
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: 9, replica: 10
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -1046.563001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.563001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.108631 (E_RNA)
where:
Base-Base interactions energy: -747.423
where: short stacking energy: -292.996
Base-Backbone interact. energy: -0.299
local terms energy: -301.386401
where:
bonds (distance) C4'-P energy: -53.223
bonds (distance) P-C4' energy: -46.761
flat angles C4'-P-C4' energy: -66.990
flat angles P-C4'-P energy: -40.846
tors. eta vs tors. theta energy: -93.567
Dist. restrs. and SS energy: 2.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -910.689591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.689591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.252260 (E_RNA)
where:
Base-Base interactions energy: -650.360
where: short stacking energy: -249.432
Base-Backbone interact. energy: -0.942
local terms energy: -270.950253
where:
bonds (distance) C4'-P energy: -46.362
bonds (distance) P-C4' energy: -55.116
flat angles C4'-P-C4' energy: -62.076
flat angles P-C4'-P energy: -33.450
tors. eta vs tors. theta energy: -73.945
Dist. restrs. and SS energy: 11.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -1302.209059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.209059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.847792 (E_RNA)
where:
Base-Base interactions energy: -920.031
where: short stacking energy: -386.637
Base-Backbone interact. energy: -2.358
local terms energy: -380.458597
where:
bonds (distance) C4'-P energy: -67.709
bonds (distance) P-C4' energy: -65.349
flat angles C4'-P-C4' energy: -80.760
flat angles P-C4'-P energy: -54.940
tors. eta vs tors. theta energy: -111.701
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: 2, replica: 8
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -1282.008354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.008354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.450209 (E_RNA)
where:
Base-Base interactions energy: -896.417
where: short stacking energy: -369.560
Base-Backbone interact. energy: 0.920
local terms energy: -386.952973
where:
bonds (distance) C4'-P energy: -63.684
bonds (distance) P-C4' energy: -70.336
flat angles C4'-P-C4' energy: -74.977
flat angles P-C4'-P energy: -59.468
tors. eta vs tors. theta energy: -118.488
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: 3, replica: 2
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -1259.006950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.006950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.364424 (E_RNA)
where:
Base-Base interactions energy: -897.276
where: short stacking energy: -370.102
Base-Backbone interact. energy: -0.618
local terms energy: -361.470173
where:
bonds (distance) C4'-P energy: -57.119
bonds (distance) P-C4' energy: -61.505
flat angles C4'-P-C4' energy: -74.247
flat angles P-C4'-P energy: -58.924
tors. eta vs tors. theta energy: -109.675
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: 4, replica: 7
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -1238.231404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.231404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.020838 (E_RNA)
where:
Base-Base interactions energy: -876.274
where: short stacking energy: -366.725
Base-Backbone interact. energy: -0.570
local terms energy: -362.176864
where:
bonds (distance) C4'-P energy: -51.802
bonds (distance) P-C4' energy: -59.888
flat angles C4'-P-C4' energy: -77.473
flat angles P-C4'-P energy: -56.707
tors. eta vs tors. theta energy: -116.307
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -1201.919088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.919088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.956843 (E_RNA)
where:
Base-Base interactions energy: -850.464
where: short stacking energy: -347.112
Base-Backbone interact. energy: -1.448
local terms energy: -353.044016
where:
bonds (distance) C4'-P energy: -56.095
bonds (distance) P-C4' energy: -56.887
flat angles C4'-P-C4' energy: -74.018
flat angles P-C4'-P energy: -49.039
tors. eta vs tors. theta energy: -117.004
Dist. restrs. and SS energy: 3.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -1136.682306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.682306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.444444 (E_RNA)
where:
Base-Base interactions energy: -807.833
where: short stacking energy: -305.445
Base-Backbone interact. energy: -1.471
local terms energy: -329.453677
where:
bonds (distance) C4'-P energy: -57.695
bonds (distance) P-C4' energy: -52.942
flat angles C4'-P-C4' energy: -70.959
flat angles P-C4'-P energy: -46.274
tors. eta vs tors. theta energy: -101.583
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -1107.800660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.800660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.877937 (E_RNA)
where:
Base-Base interactions energy: -796.786
where: short stacking energy: -310.333
Base-Backbone interact. energy: -0.976
local terms energy: -312.116237
where:
bonds (distance) C4'-P energy: -59.017
bonds (distance) P-C4' energy: -56.596
flat angles C4'-P-C4' energy: -58.707
flat angles P-C4'-P energy: -46.981
tors. eta vs tors. theta energy: -90.814
Dist. restrs. and SS energy: 2.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -1048.186670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.186670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.834561 (E_RNA)
where:
Base-Base interactions energy: -765.058
where: short stacking energy: -289.837
Base-Backbone interact. energy: -1.494
local terms energy: -284.282698
where:
bonds (distance) C4'-P energy: -56.750
bonds (distance) P-C4' energy: -66.094
flat angles C4'-P-C4' energy: -46.908
flat angles P-C4'-P energy: -29.905
tors. eta vs tors. theta energy: -84.625
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: 10
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -1068.503960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.503960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.353564 (E_RNA)
where:
Base-Base interactions energy: -766.818
where: short stacking energy: -283.763
Base-Backbone interact. energy: 3.488
local terms energy: -307.023389
where:
bonds (distance) C4'-P energy: -33.728
bonds (distance) P-C4' energy: -72.422
flat angles C4'-P-C4' energy: -71.927
flat angles P-C4'-P energy: -42.920
tors. eta vs tors. theta energy: -86.027
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: 3
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -949.636733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.636733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.170032 (E_RNA)
where:
Base-Base interactions energy: -692.601
where: short stacking energy: -259.302
Base-Backbone interact. energy: 2.521
local terms energy: -266.090161
where:
bonds (distance) C4'-P energy: -44.647
bonds (distance) P-C4' energy: -49.645
flat angles C4'-P-C4' energy: -62.359
flat angles P-C4'-P energy: -32.956
tors. eta vs tors. theta energy: -76.482
Dist. restrs. and SS energy: 6.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -1296.111824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.111824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.107424 (E_RNA)
where:
Base-Base interactions energy: -923.466
where: short stacking energy: -378.730
Base-Backbone interact. energy: -0.431
local terms energy: -373.209646
where:
bonds (distance) C4'-P energy: -59.660
bonds (distance) P-C4' energy: -71.967
flat angles C4'-P-C4' energy: -68.143
flat angles P-C4'-P energy: -56.946
tors. eta vs tors. theta energy: -116.493
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: 2, replica: 1
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -1286.796585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.796585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.673187 (E_RNA)
where:
Base-Base interactions energy: -897.184
where: short stacking energy: -381.782
Base-Backbone interact. energy: -0.604
local terms energy: -389.884621
where:
bonds (distance) C4'-P energy: -61.130
bonds (distance) P-C4' energy: -67.765
flat angles C4'-P-C4' energy: -84.747
flat angles P-C4'-P energy: -55.001
tors. eta vs tors. theta energy: -121.241
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -1243.774264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.774264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.257828 (E_RNA)
where:
Base-Base interactions energy: -885.104
where: short stacking energy: -370.828
Base-Backbone interact. energy: 0.216
local terms energy: -359.369753
where:
bonds (distance) C4'-P energy: -66.851
bonds (distance) P-C4' energy: -59.473
flat angles C4'-P-C4' energy: -76.620
flat angles P-C4'-P energy: -48.025
tors. eta vs tors. theta energy: -108.400
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: 4, replica: 7
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -1241.467081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.467081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.254552 (E_RNA)
where:
Base-Base interactions energy: -873.618
where: short stacking energy: -357.892
Base-Backbone interact. energy: -0.747
local terms energy: -367.889395
where:
bonds (distance) C4'-P energy: -62.621
bonds (distance) P-C4' energy: -66.779
flat angles C4'-P-C4' energy: -75.774
flat angles P-C4'-P energy: -51.283
tors. eta vs tors. theta energy: -111.432
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: 5, replica: 4
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -1211.971301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.971301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.297785 (E_RNA)
where:
Base-Base interactions energy: -886.241
where: short stacking energy: -358.708
Base-Backbone interact. energy: -0.840
local terms energy: -326.222778
where:
bonds (distance) C4'-P energy: -45.571
bonds (distance) P-C4' energy: -59.443
flat angles C4'-P-C4' energy: -72.660
flat angles P-C4'-P energy: -41.928
tors. eta vs tors. theta energy: -106.621
Dist. restrs. and SS energy: 1.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -1136.276662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.276662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.442061 (E_RNA)
where:
Base-Base interactions energy: -801.790
where: short stacking energy: -307.636
Base-Backbone interact. energy: -0.680
local terms energy: -334.972528
where:
bonds (distance) C4'-P energy: -67.749
bonds (distance) P-C4' energy: -57.732
flat angles C4'-P-C4' energy: -63.510
flat angles P-C4'-P energy: -49.772
tors. eta vs tors. theta energy: -96.210
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: 7, replica: 9
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -1075.625343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.625343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.429516 (E_RNA)
where:
Base-Base interactions energy: -761.509
where: short stacking energy: -286.273
Base-Backbone interact. energy: -1.773
local terms energy: -314.147208
where:
bonds (distance) C4'-P energy: -61.935
bonds (distance) P-C4' energy: -69.044
flat angles C4'-P-C4' energy: -52.873
flat angles P-C4'-P energy: -41.318
tors. eta vs tors. theta energy: -88.978
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: 8, replica: 5
=====================================
Write number: 366
Temperature: 1.250000
Total energy: -1052.650726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.650726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.759167 (E_RNA)
where:
Base-Base interactions energy: -759.411
where: short stacking energy: -300.242
Base-Backbone interact. energy: -1.740
local terms energy: -292.608487
where:
bonds (distance) C4'-P energy: -53.706
bonds (distance) P-C4' energy: -46.354
flat angles C4'-P-C4' energy: -60.089
flat angles P-C4'-P energy: -47.740
tors. eta vs tors. theta energy: -84.720
Dist. restrs. and SS energy: 1.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -1036.977302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.977302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.407190 (E_RNA)
where:
Base-Base interactions energy: -748.138
where: short stacking energy: -300.663
Base-Backbone interact. energy: -0.272
local terms energy: -290.997012
where:
bonds (distance) C4'-P energy: -54.531
bonds (distance) P-C4' energy: -60.234
flat angles C4'-P-C4' energy: -58.928
flat angles P-C4'-P energy: -32.982
tors. eta vs tors. theta energy: -84.321
Dist. restrs. and SS energy: 2.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -904.571505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.571505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.261974 (E_RNA)
where:
Base-Base interactions energy: -675.384
where: short stacking energy: -253.113
Base-Backbone interact. energy: 1.519
local terms energy: -241.396401
where:
bonds (distance) C4'-P energy: -45.698
bonds (distance) P-C4' energy: -47.170
flat angles C4'-P-C4' energy: -65.033
flat angles P-C4'-P energy: -27.298
tors. eta vs tors. theta energy: -56.198
Dist. restrs. and SS energy: 10.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -1290.043017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.043017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.320502 (E_RNA)
where:
Base-Base interactions energy: -911.809
where: short stacking energy: -379.822
Base-Backbone interact. energy: -0.146
local terms energy: -378.366162
where:
bonds (distance) C4'-P energy: -61.930
bonds (distance) P-C4' energy: -57.299
flat angles C4'-P-C4' energy: -84.422
flat angles P-C4'-P energy: -58.313
tors. eta vs tors. theta energy: -116.402
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: 2, replica: 1
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -1280.038150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.038150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.979466 (E_RNA)
where:
Base-Base interactions energy: -898.269
where: short stacking energy: -381.943
Base-Backbone interact. energy: 1.191
local terms energy: -383.900676
where:
bonds (distance) C4'-P energy: -59.251
bonds (distance) P-C4' energy: -67.594
flat angles C4'-P-C4' energy: -79.511
flat angles P-C4'-P energy: -57.364
tors. eta vs tors. theta energy: -120.181
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: 367
Temperature: 1.000000
Total energy: -1245.889170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.889170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.265254 (E_RNA)
where:
Base-Base interactions energy: -893.054
where: short stacking energy: -358.959
Base-Backbone interact. energy: 0.218
local terms energy: -353.429559
where:
bonds (distance) C4'-P energy: -49.728
bonds (distance) P-C4' energy: -67.670
flat angles C4'-P-C4' energy: -80.135
flat angles P-C4'-P energy: -50.944
tors. eta vs tors. theta energy: -104.953
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: 4, replica: 7
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -1244.816475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.816475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.210702 (E_RNA)
where:
Base-Base interactions energy: -879.369
where: short stacking energy: -362.894
Base-Backbone interact. energy: -1.067
local terms energy: -364.774643
where:
bonds (distance) C4'-P energy: -60.327
bonds (distance) P-C4' energy: -64.578
flat angles C4'-P-C4' energy: -75.927
flat angles P-C4'-P energy: -54.423
tors. eta vs tors. theta energy: -109.520
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: 5, replica: 4
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -1204.756541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.756541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.998066 (E_RNA)
where:
Base-Base interactions energy: -857.246
where: short stacking energy: -336.665
Base-Backbone interact. energy: 0.183
local terms energy: -348.934706
where:
bonds (distance) C4'-P energy: -61.928
bonds (distance) P-C4' energy: -68.160
flat angles C4'-P-C4' energy: -72.988
flat angles P-C4'-P energy: -47.514
tors. eta vs tors. theta energy: -98.344
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: 6, replica: 6
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -1113.561203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.561203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.851023 (E_RNA)
where:
Base-Base interactions energy: -794.491
where: short stacking energy: -321.389
Base-Backbone interact. energy: -1.230
local terms energy: -319.130288
where:
bonds (distance) C4'-P energy: -46.395
bonds (distance) P-C4' energy: -65.081
flat angles C4'-P-C4' energy: -64.538
flat angles P-C4'-P energy: -52.194
tors. eta vs tors. theta energy: -90.921
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: 7, replica: 9
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -1065.789253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.789253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.154566 (E_RNA)
where:
Base-Base interactions energy: -765.498
where: short stacking energy: -295.945
Base-Backbone interact. energy: -0.589
local terms energy: -303.254652
where:
bonds (distance) C4'-P energy: -63.638
bonds (distance) P-C4' energy: -61.809
flat angles C4'-P-C4' energy: -58.817
flat angles P-C4'-P energy: -41.195
tors. eta vs tors. theta energy: -77.796
Dist. restrs. and SS energy: 3.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -1096.233324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.233324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.990349 (E_RNA)
where:
Base-Base interactions energy: -769.902
where: short stacking energy: -289.214
Base-Backbone interact. energy: 0.886
local terms energy: -327.974367
where:
bonds (distance) C4'-P energy: -64.215
bonds (distance) P-C4' energy: -66.493
flat angles C4'-P-C4' energy: -67.188
flat angles P-C4'-P energy: -45.814
tors. eta vs tors. theta energy: -84.264
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -1016.974794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.974794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.969778 (E_RNA)
where:
Base-Base interactions energy: -722.507
where: short stacking energy: -284.198
Base-Backbone interact. energy: 1.156
local terms energy: -297.618421
where:
bonds (distance) C4'-P energy: -52.678
bonds (distance) P-C4' energy: -54.821
flat angles C4'-P-C4' energy: -67.385
flat angles P-C4'-P energy: -37.507
tors. eta vs tors. theta energy: -85.227
Dist. restrs. and SS energy: 1.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -883.396729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.396729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.194470 (E_RNA)
where:
Base-Base interactions energy: -617.529
where: short stacking energy: -245.523
Base-Backbone interact. energy: -1.127
local terms energy: -278.113457
where:
bonds (distance) C4'-P energy: -53.286
bonds (distance) P-C4' energy: -59.598
flat angles C4'-P-C4' energy: -56.859
flat angles P-C4'-P energy: -31.577
tors. eta vs tors. theta energy: -76.793
Dist. restrs. and SS energy: 12.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -1291.699645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.699645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.543814 (E_RNA)
where:
Base-Base interactions energy: -905.868
where: short stacking energy: -385.836
Base-Backbone interact. energy: -0.272
local terms energy: -386.404168
where:
bonds (distance) C4'-P energy: -64.363
bonds (distance) P-C4' energy: -68.666
flat angles C4'-P-C4' energy: -78.159
flat angles P-C4'-P energy: -59.620
tors. eta vs tors. theta energy: -115.596
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: 2, replica: 1
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -1276.840089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.840089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.401948 (E_RNA)
where:
Base-Base interactions energy: -893.310
where: short stacking energy: -376.592
Base-Backbone interact. energy: -1.341
local terms energy: -382.750967
where:
bonds (distance) C4'-P energy: -66.149
bonds (distance) P-C4' energy: -68.623
flat angles C4'-P-C4' energy: -76.782
flat angles P-C4'-P energy: -48.414
tors. eta vs tors. theta energy: -122.783
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: 3, replica: 2
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -1259.938035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.938035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.061279 (E_RNA)
where:
Base-Base interactions energy: -884.635
where: short stacking energy: -368.686
Base-Backbone interact. energy: -1.546
local terms energy: -374.880610
where:
bonds (distance) C4'-P energy: -61.409
bonds (distance) P-C4' energy: -60.091
flat angles C4'-P-C4' energy: -84.884
flat angles P-C4'-P energy: -53.549
tors. eta vs tors. theta energy: -114.947
Dist. restrs. and SS energy: 1.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -1237.336021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.336021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.308705 (E_RNA)
where:
Base-Base interactions energy: -871.369
where: short stacking energy: -363.406
Base-Backbone interact. energy: 0.677
local terms energy: -367.616326
where:
bonds (distance) C4'-P energy: -59.372
bonds (distance) P-C4' energy: -66.700
flat angles C4'-P-C4' energy: -75.957
flat angles P-C4'-P energy: -53.539
tors. eta vs tors. theta energy: -112.048
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: 5, replica: 4
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -1170.724908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.724908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.363967 (E_RNA)
where:
Base-Base interactions energy: -859.955
where: short stacking energy: -348.124
Base-Backbone interact. energy: 0.333
local terms energy: -312.742005
where:
bonds (distance) C4'-P energy: -45.229
bonds (distance) P-C4' energy: -57.633
flat angles C4'-P-C4' energy: -72.535
flat angles P-C4'-P energy: -35.969
tors. eta vs tors. theta energy: -101.377
Dist. restrs. and SS energy: 1.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -1121.172444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.172444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.223340 (E_RNA)
where:
Base-Base interactions energy: -793.920
where: short stacking energy: -325.128
Base-Backbone interact. energy: 2.890
local terms energy: -331.193384
where:
bonds (distance) C4'-P energy: -63.091
bonds (distance) P-C4' energy: -63.187
flat angles C4'-P-C4' energy: -67.106
flat angles P-C4'-P energy: -45.830
tors. eta vs tors. theta energy: -91.980
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: 9
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -1064.240377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.240377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.010574 (E_RNA)
where:
Base-Base interactions energy: -768.323
where: short stacking energy: -280.446
Base-Backbone interact. energy: -1.298
local terms energy: -296.390247
where:
bonds (distance) C4'-P energy: -53.327
bonds (distance) P-C4' energy: -59.442
flat angles C4'-P-C4' energy: -77.568
flat angles P-C4'-P energy: -37.447
tors. eta vs tors. theta energy: -68.607
Dist. restrs. and SS energy: 1.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -1084.092384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.092384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.460941 (E_RNA)
where:
Base-Base interactions energy: -783.010
where: short stacking energy: -310.795
Base-Backbone interact. energy: 0.321
local terms energy: -303.772450
where:
bonds (distance) C4'-P energy: -61.800
bonds (distance) P-C4' energy: -54.468
flat angles C4'-P-C4' energy: -56.652
flat angles P-C4'-P energy: -46.395
tors. eta vs tors. theta energy: -84.457
Dist. restrs. and SS energy: 2.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -1041.845571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.845571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.702912 (E_RNA)
where:
Base-Base interactions energy: -748.620
where: short stacking energy: -292.874
Base-Backbone interact. energy: -1.147
local terms energy: -293.936633
where:
bonds (distance) C4'-P energy: -54.501
bonds (distance) P-C4' energy: -49.717
flat angles C4'-P-C4' energy: -68.351
flat angles P-C4'-P energy: -41.814
tors. eta vs tors. theta energy: -79.553
Dist. restrs. and SS energy: 1.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -886.683635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.683635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.767316 (E_RNA)
where:
Base-Base interactions energy: -634.597
where: short stacking energy: -232.848
Base-Backbone interact. energy: -2.154
local terms energy: -261.887278
where:
bonds (distance) C4'-P energy: -57.319
bonds (distance) P-C4' energy: -51.029
flat angles C4'-P-C4' energy: -59.143
flat angles P-C4'-P energy: -33.237
tors. eta vs tors. theta energy: -61.160
Dist. restrs. and SS energy: 11.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -1309.948651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.948651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.813510 (E_RNA)
where:
Base-Base interactions energy: -916.874
where: short stacking energy: -389.759
Base-Backbone interact. energy: -1.340
local terms energy: -392.599494
where:
bonds (distance) C4'-P energy: -65.970
bonds (distance) P-C4' energy: -73.957
flat angles C4'-P-C4' energy: -78.124
flat angles P-C4'-P energy: -53.196
tors. eta vs tors. theta energy: -121.354
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: 2, replica: 1
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -1291.174795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.174795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.237625 (E_RNA)
where:
Base-Base interactions energy: -889.005
where: short stacking energy: -363.781
Base-Backbone interact. energy: -0.738
local terms energy: -402.494990
where:
bonds (distance) C4'-P energy: -68.995
bonds (distance) P-C4' energy: -75.553
flat angles C4'-P-C4' energy: -81.019
flat angles P-C4'-P energy: -55.461
tors. eta vs tors. theta energy: -121.467
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: 3, replica: 2
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -1254.889283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.889283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.830614 (E_RNA)
where:
Base-Base interactions energy: -896.355
where: short stacking energy: -367.707
Base-Backbone interact. energy: -1.140
local terms energy: -358.335417
where:
bonds (distance) C4'-P energy: -59.199
bonds (distance) P-C4' energy: -60.345
flat angles C4'-P-C4' energy: -73.780
flat angles P-C4'-P energy: -52.273
tors. eta vs tors. theta energy: -112.738
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: 4, replica: 7
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -1233.671262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.671262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.926243 (E_RNA)
where:
Base-Base interactions energy: -891.529
where: short stacking energy: -370.626
Base-Backbone interact. energy: -1.590
local terms energy: -341.807438
where:
bonds (distance) C4'-P energy: -49.432
bonds (distance) P-C4' energy: -63.575
flat angles C4'-P-C4' energy: -65.444
flat angles P-C4'-P energy: -53.485
tors. eta vs tors. theta energy: -109.872
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: 5, replica: 4
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -1174.913396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.913396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.816434 (E_RNA)
where:
Base-Base interactions energy: -849.610
where: short stacking energy: -344.662
Base-Backbone interact. energy: 1.245
local terms energy: -327.450485
where:
bonds (distance) C4'-P energy: -49.435
bonds (distance) P-C4' energy: -55.435
flat angles C4'-P-C4' energy: -65.080
flat angles P-C4'-P energy: -47.110
tors. eta vs tors. theta energy: -110.390
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: 6, replica: 6
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -1138.126058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.126058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.191633 (E_RNA)
where:
Base-Base interactions energy: -815.080
where: short stacking energy: -334.073
Base-Backbone interact. energy: 0.633
local terms energy: -324.744740
where:
bonds (distance) C4'-P energy: -52.037
bonds (distance) P-C4' energy: -51.188
flat angles C4'-P-C4' energy: -72.257
flat angles P-C4'-P energy: -46.662
tors. eta vs tors. theta energy: -102.601
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -1067.759049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.759049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.913227 (E_RNA)
where:
Base-Base interactions energy: -763.687
where: short stacking energy: -289.722
Base-Backbone interact. energy: -1.549
local terms energy: -305.677259
where:
bonds (distance) C4'-P energy: -51.144
bonds (distance) P-C4' energy: -57.861
flat angles C4'-P-C4' energy: -61.685
flat angles P-C4'-P energy: -50.855
tors. eta vs tors. theta energy: -84.133
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: 10
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -1062.371353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.371353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.682772 (E_RNA)
where:
Base-Base interactions energy: -760.248
where: short stacking energy: -303.045
Base-Backbone interact. energy: 1.218
local terms energy: -304.652520
where:
bonds (distance) C4'-P energy: -59.567
bonds (distance) P-C4' energy: -54.261
flat angles C4'-P-C4' energy: -60.161
flat angles P-C4'-P energy: -42.137
tors. eta vs tors. theta energy: -88.527
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: 9, replica: 5
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -1030.141701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.141701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.881590 (E_RNA)
where:
Base-Base interactions energy: -740.913
where: short stacking energy: -281.681
Base-Backbone interact. energy: -0.623
local terms energy: -290.345811
where:
bonds (distance) C4'-P energy: -53.863
bonds (distance) P-C4' energy: -52.017
flat angles C4'-P-C4' energy: -60.154
flat angles P-C4'-P energy: -45.980
tors. eta vs tors. theta energy: -78.332
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: 10, replica: 3
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -866.712104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.712104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.257097 (E_RNA)
where:
Base-Base interactions energy: -602.114
where: short stacking energy: -229.384
Base-Backbone interact. energy: 0.910
local terms energy: -283.053404
where:
bonds (distance) C4'-P energy: -45.165
bonds (distance) P-C4' energy: -66.918
flat angles C4'-P-C4' energy: -63.878
flat angles P-C4'-P energy: -42.944
tors. eta vs tors. theta energy: -64.148
Dist. restrs. and SS energy: 17.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -1301.529983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.529983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.789407 (E_RNA)
where:
Base-Base interactions energy: -924.212
where: short stacking energy: -373.289
Base-Backbone interact. energy: -0.506
local terms energy: -378.071319
where:
bonds (distance) C4'-P energy: -71.209
bonds (distance) P-C4' energy: -70.222
flat angles C4'-P-C4' energy: -78.425
flat angles P-C4'-P energy: -49.033
tors. eta vs tors. theta energy: -109.182
Dist. restrs. and SS energy: 1.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 370
Temperature: 0.950000
Total energy: -1292.732732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.732732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.833516 (E_RNA)
where:
Base-Base interactions energy: -905.121
where: short stacking energy: -376.369
Base-Backbone interact. energy: -1.242
local terms energy: -387.470281
where:
bonds (distance) C4'-P energy: -67.567
bonds (distance) P-C4' energy: -68.451
flat angles C4'-P-C4' energy: -77.675
flat angles P-C4'-P energy: -55.331
tors. eta vs tors. theta energy: -118.447
Dist. restrs. and SS energy: 1.101 (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: 7
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -1242.021810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.021810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.880939 (E_RNA)
where:
Base-Base interactions energy: -863.827
where: short stacking energy: -350.964
Base-Backbone interact. energy: -0.361
local terms energy: -378.692580
where:
bonds (distance) C4'-P energy: -64.817
bonds (distance) P-C4' energy: -74.869
flat angles C4'-P-C4' energy: -73.338
flat angles P-C4'-P energy: -52.231
tors. eta vs tors. theta energy: -113.438
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: 4, replica: 2
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -1226.621992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.621992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.785382 (E_RNA)
where:
Base-Base interactions energy: -858.945
where: short stacking energy: -355.600
Base-Backbone interact. energy: -0.636
local terms energy: -368.204147
where:
bonds (distance) C4'-P energy: -67.522
bonds (distance) P-C4' energy: -70.701
flat angles C4'-P-C4' energy: -74.795
flat angles P-C4'-P energy: -47.997
tors. eta vs tors. theta energy: -107.189
Dist. restrs. and SS energy: 1.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -1180.288156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.288156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.028805 (E_RNA)
where:
Base-Base interactions energy: -836.613
where: short stacking energy: -341.368
Base-Backbone interact. energy: -1.218
local terms energy: -343.197450
where:
bonds (distance) C4'-P energy: -55.319
bonds (distance) P-C4' energy: -70.750
flat angles C4'-P-C4' energy: -70.960
flat angles P-C4'-P energy: -44.805
tors. eta vs tors. theta energy: -101.362
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: 370
Temperature: 1.150000
Total energy: -1176.085014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.085014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.499167 (E_RNA)
where:
Base-Base interactions energy: -844.783
where: short stacking energy: -351.823
Base-Backbone interact. energy: -0.783
local terms energy: -331.932956
where:
bonds (distance) C4'-P energy: -51.646
bonds (distance) P-C4' energy: -51.833
flat angles C4'-P-C4' energy: -74.444
flat angles P-C4'-P energy: -41.872
tors. eta vs tors. theta energy: -112.138
Dist. restrs. and SS energy: 1.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -1063.759476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.759476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.190706 (E_RNA)
where:
Base-Base interactions energy: -767.249
where: short stacking energy: -287.536
Base-Backbone interact. energy: 0.192
local terms energy: -297.133254
where:
bonds (distance) C4'-P energy: -50.180
bonds (distance) P-C4' energy: -59.925
flat angles C4'-P-C4' energy: -53.031
flat angles P-C4'-P energy: -45.023
tors. eta vs tors. theta energy: -88.974
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: 370
Temperature: 1.250000
Total energy: -1080.264542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.264542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.477439 (E_RNA)
where:
Base-Base interactions energy: -770.645
where: short stacking energy: -304.456
Base-Backbone interact. energy: -1.548
local terms energy: -309.284563
where:
bonds (distance) C4'-P energy: -60.733
bonds (distance) P-C4' energy: -53.905
flat angles C4'-P-C4' energy: -65.991
flat angles P-C4'-P energy: -40.602
tors. eta vs tors. theta energy: -88.053
Dist. restrs. and SS energy: 1.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -1002.493988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.493988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.274798 (E_RNA)
where:
Base-Base interactions energy: -720.176
where: short stacking energy: -287.758
Base-Backbone interact. energy: 0.726
local terms energy: -289.824644
where:
bonds (distance) C4'-P energy: -43.721
bonds (distance) P-C4' energy: -58.174
flat angles C4'-P-C4' energy: -61.437
flat angles P-C4'-P energy: -39.979
tors. eta vs tors. theta energy: -86.514
Dist. restrs. and SS energy: 6.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -906.743909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.743909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.423586 (E_RNA)
where:
Base-Base interactions energy: -652.483
where: short stacking energy: -273.204
Base-Backbone interact. energy: 0.975
local terms energy: -268.914874
where:
bonds (distance) C4'-P energy: -48.007
bonds (distance) P-C4' energy: -40.623
flat angles C4'-P-C4' energy: -56.283
flat angles P-C4'-P energy: -42.705
tors. eta vs tors. theta energy: -81.297
Dist. restrs. and SS energy: 13.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -1295.466156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.466156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.442250 (E_RNA)
where:
Base-Base interactions energy: -908.701
where: short stacking energy: -366.113
Base-Backbone interact. energy: -1.010
local terms energy: -386.731335
where:
bonds (distance) C4'-P energy: -71.886
bonds (distance) P-C4' energy: -73.542
flat angles C4'-P-C4' energy: -71.088
flat angles P-C4'-P energy: -60.025
tors. eta vs tors. theta energy: -110.190
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: 2, replica: 7
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -1283.292471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.292471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.051538 (E_RNA)
where:
Base-Base interactions energy: -907.158
where: short stacking energy: -384.131
Base-Backbone interact. energy: -0.483
local terms energy: -376.411149
where:
bonds (distance) C4'-P energy: -60.343
bonds (distance) P-C4' energy: -63.783
flat angles C4'-P-C4' energy: -82.746
flat angles P-C4'-P energy: -51.407
tors. eta vs tors. theta energy: -118.133
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: 3, replica: 8
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -1258.611784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.611784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.821208 (E_RNA)
where:
Base-Base interactions energy: -867.433
where: short stacking energy: -364.059
Base-Backbone interact. energy: -0.984
local terms energy: -391.404124
where:
bonds (distance) C4'-P energy: -68.685
bonds (distance) P-C4' energy: -73.068
flat angles C4'-P-C4' energy: -79.374
flat angles P-C4'-P energy: -53.338
tors. eta vs tors. theta energy: -116.940
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: 4, replica: 2
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -1232.258991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.258991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.882811 (E_RNA)
where:
Base-Base interactions energy: -876.471
where: short stacking energy: -357.768
Base-Backbone interact. energy: -0.088
local terms energy: -356.322885
where:
bonds (distance) C4'-P energy: -61.349
bonds (distance) P-C4' energy: -66.274
flat angles C4'-P-C4' energy: -75.868
flat angles P-C4'-P energy: -45.166
tors. eta vs tors. theta energy: -107.666
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: 5, replica: 4
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -1166.236471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.236471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.841471 (E_RNA)
where:
Base-Base interactions energy: -841.395
where: short stacking energy: -324.780
Base-Backbone interact. energy: 0.270
local terms energy: -325.715596
where:
bonds (distance) C4'-P energy: -54.049
bonds (distance) P-C4' energy: -58.775
flat angles C4'-P-C4' energy: -68.447
flat angles P-C4'-P energy: -45.218
tors. eta vs tors. theta energy: -99.226
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: 6
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -1188.430201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.430201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.820636 (E_RNA)
where:
Base-Base interactions energy: -845.304
where: short stacking energy: -340.898
Base-Backbone interact. energy: -1.820
local terms energy: -342.697055
where:
bonds (distance) C4'-P energy: -60.146
bonds (distance) P-C4' energy: -61.591
flat angles C4'-P-C4' energy: -66.833
flat angles P-C4'-P energy: -50.550
tors. eta vs tors. theta energy: -103.577
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: 7, replica: 10
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -1054.885486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.885486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.667853 (E_RNA)
where:
Base-Base interactions energy: -773.187
where: short stacking energy: -301.519
Base-Backbone interact. energy: 0.983
local terms energy: -284.463969
where:
bonds (distance) C4'-P energy: -54.697
bonds (distance) P-C4' energy: -48.435
flat angles C4'-P-C4' energy: -62.524
flat angles P-C4'-P energy: -42.644
tors. eta vs tors. theta energy: -76.165
Dist. restrs. and SS energy: 1.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -1015.220048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.220048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.248172 (E_RNA)
where:
Base-Base interactions energy: -743.601
where: short stacking energy: -295.506
Base-Backbone interact. energy: -0.967
local terms energy: -273.679672
where:
bonds (distance) C4'-P energy: -52.867
bonds (distance) P-C4' energy: -48.595
flat angles C4'-P-C4' energy: -59.472
flat angles P-C4'-P energy: -35.277
tors. eta vs tors. theta energy: -77.469
Dist. restrs. and SS energy: 3.028 (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: 9
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -1022.510589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.510589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.189010 (E_RNA)
where:
Base-Base interactions energy: -728.029
where: short stacking energy: -284.890
Base-Backbone interact. energy: 2.733
local terms energy: -298.893635
where:
bonds (distance) C4'-P energy: -52.825
bonds (distance) P-C4' energy: -59.313
flat angles C4'-P-C4' energy: -63.746
flat angles P-C4'-P energy: -40.779
tors. eta vs tors. theta energy: -82.232
Dist. restrs. and SS energy: 1.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -927.682779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.682779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.944973 (E_RNA)
where:
Base-Base interactions energy: -665.517
where: short stacking energy: -254.583
Base-Backbone interact. energy: -0.269
local terms energy: -271.158840
where:
bonds (distance) C4'-P energy: -51.937
bonds (distance) P-C4' energy: -45.634
flat angles C4'-P-C4' energy: -64.123
flat angles P-C4'-P energy: -38.698
tors. eta vs tors. theta energy: -70.767
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: 7
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -1286.896510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.896510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.723284 (E_RNA)
where:
Base-Base interactions energy: -905.579
where: short stacking energy: -371.269
Base-Backbone interact. energy: -0.636
local terms energy: -381.508491
where:
bonds (distance) C4'-P energy: -64.460
bonds (distance) P-C4' energy: -72.191
flat angles C4'-P-C4' energy: -74.990
flat angles P-C4'-P energy: -52.782
tors. eta vs tors. theta energy: -117.085
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: 2, replica: 1
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -1279.670293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.670293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.227493 (E_RNA)
where:
Base-Base interactions energy: -911.890
where: short stacking energy: -373.482
Base-Backbone interact. energy: 0.853
local terms energy: -369.190005
where:
bonds (distance) C4'-P energy: -66.308
bonds (distance) P-C4' energy: -58.089
flat angles C4'-P-C4' energy: -78.650
flat angles P-C4'-P energy: -52.719
tors. eta vs tors. theta energy: -113.424
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: 3, replica: 8
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -1270.030441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.030441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.298688 (E_RNA)
where:
Base-Base interactions energy: -896.173
where: short stacking energy: -382.256
Base-Backbone interact. energy: -0.197
local terms energy: -373.928836
where:
bonds (distance) C4'-P energy: -62.859
bonds (distance) P-C4' energy: -66.283
flat angles C4'-P-C4' energy: -81.414
flat angles P-C4'-P energy: -48.339
tors. eta vs tors. theta energy: -115.033
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: 4, replica: 2
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -1219.330123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.330123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.577177 (E_RNA)
where:
Base-Base interactions energy: -851.722
where: short stacking energy: -340.578
Base-Backbone interact. energy: -1.084
local terms energy: -367.771025
where:
bonds (distance) C4'-P energy: -63.552
bonds (distance) P-C4' energy: -57.158
flat angles C4'-P-C4' energy: -81.279
flat angles P-C4'-P energy: -61.513
tors. eta vs tors. theta energy: -104.270
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: 5, replica: 4
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -1170.974382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.974382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.770857 (E_RNA)
where:
Base-Base interactions energy: -840.450
where: short stacking energy: -330.497
Base-Backbone interact. energy: -1.512
local terms energy: -329.808307
where:
bonds (distance) C4'-P energy: -59.829
bonds (distance) P-C4' energy: -61.903
flat angles C4'-P-C4' energy: -68.720
flat angles P-C4'-P energy: -45.776
tors. eta vs tors. theta energy: -93.580
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: 6, replica: 6
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -1167.314202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.314202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.257148 (E_RNA)
where:
Base-Base interactions energy: -835.010
where: short stacking energy: -339.697
Base-Backbone interact. energy: -1.049
local terms energy: -332.197758
where:
bonds (distance) C4'-P energy: -52.656
bonds (distance) P-C4' energy: -59.058
flat angles C4'-P-C4' energy: -71.937
flat angles P-C4'-P energy: -43.592
tors. eta vs tors. theta energy: -104.954
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: 7, replica: 5
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -1050.986748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.986748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.417900 (E_RNA)
where:
Base-Base interactions energy: -743.695
where: short stacking energy: -292.518
Base-Backbone interact. energy: -0.191
local terms energy: -308.531488
where:
bonds (distance) C4'-P energy: -58.096
bonds (distance) P-C4' energy: -59.147
flat angles C4'-P-C4' energy: -66.449
flat angles P-C4'-P energy: -40.152
tors. eta vs tors. theta energy: -84.687
Dist. restrs. and SS energy: 1.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -1094.092111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.092111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.275013 (E_RNA)
where:
Base-Base interactions energy: -778.091
where: short stacking energy: -315.164
Base-Backbone interact. energy: -0.544
local terms energy: -316.640979
where:
bonds (distance) C4'-P energy: -61.146
bonds (distance) P-C4' energy: -50.639
flat angles C4'-P-C4' energy: -61.339
flat angles P-C4'-P energy: -39.891
tors. eta vs tors. theta energy: -103.625
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: 372
Temperature: 1.300000
Total energy: -992.873660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.873660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.440314 (E_RNA)
where:
Base-Base interactions energy: -709.531
where: short stacking energy: -278.836
Base-Backbone interact. energy: -1.076
local terms energy: -284.833533
where:
bonds (distance) C4'-P energy: -49.094
bonds (distance) P-C4' energy: -47.556
flat angles C4'-P-C4' energy: -59.312
flat angles P-C4'-P energy: -49.668
tors. eta vs tors. theta energy: -79.204
Dist. restrs. and SS energy: 2.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -916.671533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.671533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.741449 (E_RNA)
where:
Base-Base interactions energy: -626.846
where: short stacking energy: -244.004
Base-Backbone interact. energy: -0.089
local terms energy: -297.873628
where:
bonds (distance) C4'-P energy: -59.115
bonds (distance) P-C4' energy: -61.375
flat angles C4'-P-C4' energy: -60.151
flat angles P-C4'-P energy: -52.726
tors. eta vs tors. theta energy: -64.506
Dist. restrs. and SS energy: 6.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.067 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -1299.945055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.945055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.869703 (E_RNA)
where:
Base-Base interactions energy: -907.528
where: short stacking energy: -372.144
Base-Backbone interact. energy: -1.119
local terms energy: -392.222333
where:
bonds (distance) C4'-P energy: -69.533
bonds (distance) P-C4' energy: -74.569
flat angles C4'-P-C4' energy: -78.842
flat angles P-C4'-P energy: -49.258
tors. eta vs tors. theta energy: -120.019
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -1281.674426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.674426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.120325 (E_RNA)
where:
Base-Base interactions energy: -907.710
where: short stacking energy: -377.777
Base-Backbone interact. energy: -0.828
local terms energy: -373.582337
where:
bonds (distance) C4'-P energy: -58.475
bonds (distance) P-C4' energy: -61.896
flat angles C4'-P-C4' energy: -80.018
flat angles P-C4'-P energy: -58.210
tors. eta vs tors. theta energy: -114.983
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -1264.958359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.958359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.670890 (E_RNA)
where:
Base-Base interactions energy: -890.419
where: short stacking energy: -368.539
Base-Backbone interact. energy: -1.473
local terms energy: -373.778729
where:
bonds (distance) C4'-P energy: -69.392
bonds (distance) P-C4' energy: -65.881
flat angles C4'-P-C4' energy: -75.983
flat angles P-C4'-P energy: -49.750
tors. eta vs tors. theta energy: -112.773
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -1223.940630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.940630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.901710 (E_RNA)
where:
Base-Base interactions energy: -886.710
where: short stacking energy: -353.308
Base-Backbone interact. energy: -1.258
local terms energy: -336.933999
where:
bonds (distance) C4'-P energy: -61.140
bonds (distance) P-C4' energy: -51.072
flat angles C4'-P-C4' energy: -67.788
flat angles P-C4'-P energy: -56.454
tors. eta vs tors. theta energy: -100.479
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: 5, replica: 4
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -1166.038952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.038952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.114345 (E_RNA)
where:
Base-Base interactions energy: -852.703
where: short stacking energy: -339.050
Base-Backbone interact. energy: 0.022
local terms energy: -314.432894
where:
bonds (distance) C4'-P energy: -54.607
bonds (distance) P-C4' energy: -52.881
flat angles C4'-P-C4' energy: -64.630
flat angles P-C4'-P energy: -41.896
tors. eta vs tors. theta energy: -100.419
Dist. restrs. and SS energy: 1.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -1189.740600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.740600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.722371 (E_RNA)
where:
Base-Base interactions energy: -838.667
where: short stacking energy: -348.129
Base-Backbone interact. energy: -0.477
local terms energy: -351.861901
where:
bonds (distance) C4'-P energy: -53.539
bonds (distance) P-C4' energy: -69.801
flat angles C4'-P-C4' energy: -66.883
flat angles P-C4'-P energy: -50.250
tors. eta vs tors. theta energy: -111.389
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -1083.475299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.475299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.007649 (E_RNA)
where:
Base-Base interactions energy: -765.174
where: short stacking energy: -305.303
Base-Backbone interact. energy: -0.102
local terms energy: -319.732135
where:
bonds (distance) C4'-P energy: -63.052
bonds (distance) P-C4' energy: -64.559
flat angles C4'-P-C4' energy: -59.481
flat angles P-C4'-P energy: -44.804
tors. eta vs tors. theta energy: -87.837
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: 8, replica: 10
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -1107.041929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.041929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.889338 (E_RNA)
where:
Base-Base interactions energy: -773.035
where: short stacking energy: -293.203
Base-Backbone interact. energy: 5.185
local terms energy: -342.040266
where:
bonds (distance) C4'-P energy: -56.255
bonds (distance) P-C4' energy: -70.157
flat angles C4'-P-C4' energy: -72.181
flat angles P-C4'-P energy: -41.241
tors. eta vs tors. theta energy: -102.206
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: 9, replica: 9
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -1017.302324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.302324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.034479 (E_RNA)
where:
Base-Base interactions energy: -752.601
where: short stacking energy: -284.369
Base-Backbone interact. energy: -1.431
local terms energy: -265.002837
where:
bonds (distance) C4'-P energy: -48.415
bonds (distance) P-C4' energy: -45.627
flat angles C4'-P-C4' energy: -60.116
flat angles P-C4'-P energy: -33.836
tors. eta vs tors. theta energy: -77.009
Dist. restrs. and SS energy: 1.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -885.987939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.987939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.481518 (E_RNA)
where:
Base-Base interactions energy: -633.710
where: short stacking energy: -256.243
Base-Backbone interact. energy: 0.768
local terms energy: -271.539592
where:
bonds (distance) C4'-P energy: -53.745
bonds (distance) P-C4' energy: -48.183
flat angles C4'-P-C4' energy: -55.973
flat angles P-C4'-P energy: -39.813
tors. eta vs tors. theta energy: -73.826
Dist. restrs. and SS energy: 18.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -1296.079909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.079909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.522880 (E_RNA)
where:
Base-Base interactions energy: -903.450
where: short stacking energy: -365.444
Base-Backbone interact. energy: -1.054
local terms energy: -392.018596
where:
bonds (distance) C4'-P energy: -71.196
bonds (distance) P-C4' energy: -72.922
flat angles C4'-P-C4' energy: -81.521
flat angles P-C4'-P energy: -53.841
tors. eta vs tors. theta energy: -112.537
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: 2, replica: 8
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -1291.551748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.551748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.172651 (E_RNA)
where:
Base-Base interactions energy: -912.498
where: short stacking energy: -376.301
Base-Backbone interact. energy: 0.109
local terms energy: -379.784068
where:
bonds (distance) C4'-P energy: -60.574
bonds (distance) P-C4' energy: -61.895
flat angles C4'-P-C4' energy: -81.445
flat angles P-C4'-P energy: -56.861
tors. eta vs tors. theta energy: -119.010
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: 3, replica: 1
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -1251.937868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.937868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.533289 (E_RNA)
where:
Base-Base interactions energy: -880.078
where: short stacking energy: -349.274
Base-Backbone interact. energy: 0.086
local terms energy: -372.540937
where:
bonds (distance) C4'-P energy: -65.576
bonds (distance) P-C4' energy: -60.706
flat angles C4'-P-C4' energy: -81.039
flat angles P-C4'-P energy: -51.494
tors. eta vs tors. theta energy: -113.726
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: 374
Temperature: 1.050000
Total energy: -1250.549039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.549039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.471914 (E_RNA)
where:
Base-Base interactions energy: -879.111
where: short stacking energy: -351.534
Base-Backbone interact. energy: -1.498
local terms energy: -370.863353
where:
bonds (distance) C4'-P energy: -66.900
bonds (distance) P-C4' energy: -63.479
flat angles C4'-P-C4' energy: -70.975
flat angles P-C4'-P energy: -59.783
tors. eta vs tors. theta energy: -109.726
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: 5, replica: 6
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -1229.473700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.473700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.380196 (E_RNA)
where:
Base-Base interactions energy: -871.940
where: short stacking energy: -360.681
Base-Backbone interact. energy: 0.131
local terms energy: -359.571103
where:
bonds (distance) C4'-P energy: -53.564
bonds (distance) P-C4' energy: -71.304
flat angles C4'-P-C4' energy: -77.042
flat angles P-C4'-P energy: -44.076
tors. eta vs tors. theta energy: -113.586
Dist. restrs. and SS energy: 1.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -1122.039744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.039744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.448774 (E_RNA)
where:
Base-Base interactions energy: -800.551
where: short stacking energy: -330.979
Base-Backbone interact. energy: -0.749
local terms energy: -322.148832
where:
bonds (distance) C4'-P energy: -56.227
bonds (distance) P-C4' energy: -61.967
flat angles C4'-P-C4' energy: -71.591
flat angles P-C4'-P energy: -40.180
tors. eta vs tors. theta energy: -92.183
Dist. restrs. and SS energy: 1.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -1109.587871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.587871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.192138 (E_RNA)
where:
Base-Base interactions energy: -808.466
where: short stacking energy: -309.804
Base-Backbone interact. energy: -0.271
local terms energy: -301.454606
where:
bonds (distance) C4'-P energy: -47.949
bonds (distance) P-C4' energy: -53.664
flat angles C4'-P-C4' energy: -67.056
flat angles P-C4'-P energy: -44.260
tors. eta vs tors. theta energy: -88.525
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: 8, replica: 5
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -1086.145479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.145479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.838843 (E_RNA)
where:
Base-Base interactions energy: -772.329
where: short stacking energy: -302.321
Base-Backbone interact. energy: 0.082
local terms energy: -314.591623
where:
bonds (distance) C4'-P energy: -53.055
bonds (distance) P-C4' energy: -54.131
flat angles C4'-P-C4' energy: -72.276
flat angles P-C4'-P energy: -43.917
tors. eta vs tors. theta energy: -91.213
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: 9, replica: 9
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -1010.912456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.912456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.664221 (E_RNA)
where:
Base-Base interactions energy: -731.406
where: short stacking energy: -276.824
Base-Backbone interact. energy: 0.306
local terms energy: -280.564702
where:
bonds (distance) C4'-P energy: -50.591
bonds (distance) P-C4' energy: -59.455
flat angles C4'-P-C4' energy: -65.443
flat angles P-C4'-P energy: -29.429
tors. eta vs tors. theta energy: -75.647
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -941.981351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.981351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.362548 (E_RNA)
where:
Base-Base interactions energy: -667.934
where: short stacking energy: -259.143
Base-Backbone interact. energy: 3.156
local terms energy: -282.583942
where:
bonds (distance) C4'-P energy: -43.221
bonds (distance) P-C4' energy: -63.623
flat angles C4'-P-C4' energy: -72.796
flat angles P-C4'-P energy: -33.406
tors. eta vs tors. theta energy: -69.539
Dist. restrs. and SS energy: 5.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -1302.130260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.130260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.159332 (E_RNA)
where:
Base-Base interactions energy: -916.626
where: short stacking energy: -380.124
Base-Backbone interact. energy: -0.740
local terms energy: -385.792854
where:
bonds (distance) C4'-P energy: -62.781
bonds (distance) P-C4' energy: -69.811
flat angles C4'-P-C4' energy: -75.989
flat angles P-C4'-P energy: -56.502
tors. eta vs tors. theta energy: -120.709
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: 2, replica: 8
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -1287.593722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.593722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.294080 (E_RNA)
where:
Base-Base interactions energy: -903.210
where: short stacking energy: -369.991
Base-Backbone interact. energy: 0.177
local terms energy: -385.261137
where:
bonds (distance) C4'-P energy: -66.327
bonds (distance) P-C4' energy: -74.729
flat angles C4'-P-C4' energy: -76.589
flat angles P-C4'-P energy: -51.223
tors. eta vs tors. theta energy: -116.394
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: 3, replica: 1
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -1268.865130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.865130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.244000 (E_RNA)
where:
Base-Base interactions energy: -915.845
where: short stacking energy: -375.607
Base-Backbone interact. energy: -0.989
local terms energy: -352.409746
where:
bonds (distance) C4'-P energy: -46.060
bonds (distance) P-C4' energy: -70.038
flat angles C4'-P-C4' energy: -75.113
flat angles P-C4'-P energy: -48.709
tors. eta vs tors. theta energy: -112.490
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: 6
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -1211.628137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.628137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.284056 (E_RNA)
where:
Base-Base interactions energy: -873.068
where: short stacking energy: -349.925
Base-Backbone interact. energy: -0.277
local terms energy: -338.939557
where:
bonds (distance) C4'-P energy: -57.735
bonds (distance) P-C4' energy: -56.379
flat angles C4'-P-C4' energy: -66.968
flat angles P-C4'-P energy: -54.180
tors. eta vs tors. theta energy: -103.677
Dist. restrs. and SS energy: 0.656 (S_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: 375
Temperature: 1.100000
Total energy: -1192.669908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.669908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.353536 (E_RNA)
where:
Base-Base interactions energy: -860.437
where: short stacking energy: -347.571
Base-Backbone interact. energy: -0.354
local terms energy: -332.562975
where:
bonds (distance) C4'-P energy: -53.338
bonds (distance) P-C4' energy: -55.091
flat angles C4'-P-C4' energy: -69.891
flat angles P-C4'-P energy: -51.020
tors. eta vs tors. theta energy: -103.223
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: 6, replica: 10
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -1130.477137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.477137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.347324 (E_RNA)
where:
Base-Base interactions energy: -823.465
where: short stacking energy: -332.914
Base-Backbone interact. energy: -0.292
local terms energy: -307.589674
where:
bonds (distance) C4'-P energy: -49.813
bonds (distance) P-C4' energy: -50.099
flat angles C4'-P-C4' energy: -68.778
flat angles P-C4'-P energy: -44.202
tors. eta vs tors. theta energy: -94.698
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -1099.716976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.716976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.191954 (E_RNA)
where:
Base-Base interactions energy: -798.864
where: short stacking energy: -309.262
Base-Backbone interact. energy: -2.859
local terms energy: -298.469028
where:
bonds (distance) C4'-P energy: -54.247
bonds (distance) P-C4' energy: -49.166
flat angles C4'-P-C4' energy: -55.537
flat angles P-C4'-P energy: -46.283
tors. eta vs tors. theta energy: -93.236
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: 375
Temperature: 1.250000
Total energy: -1032.936022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.936022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.158142 (E_RNA)
where:
Base-Base interactions energy: -739.357
where: short stacking energy: -288.584
Base-Backbone interact. energy: -0.436
local terms energy: -297.364878
where:
bonds (distance) C4'-P energy: -45.826
bonds (distance) P-C4' energy: -53.715
flat angles C4'-P-C4' energy: -74.691
flat angles P-C4'-P energy: -44.861
tors. eta vs tors. theta energy: -78.271
Dist. restrs. and SS energy: 4.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -1057.681224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.681224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.687860 (E_RNA)
where:
Base-Base interactions energy: -753.942
where: short stacking energy: -285.916
Base-Backbone interact. energy: -2.390
local terms energy: -303.355555
where:
bonds (distance) C4'-P energy: -54.963
bonds (distance) P-C4' energy: -61.652
flat angles C4'-P-C4' energy: -62.886
flat angles P-C4'-P energy: -35.048
tors. eta vs tors. theta energy: -88.807
Dist. restrs. and SS energy: 2.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -901.698684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.698684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.827421 (E_RNA)
where:
Base-Base interactions energy: -644.250
where: short stacking energy: -249.037
Base-Backbone interact. energy: 2.259
local terms energy: -274.836202
where:
bonds (distance) C4'-P energy: -43.960
bonds (distance) P-C4' energy: -52.469
flat angles C4'-P-C4' energy: -63.419
flat angles P-C4'-P energy: -41.341
tors. eta vs tors. theta energy: -73.648
Dist. restrs. and SS energy: 15.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -1298.801484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.801484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.482851 (E_RNA)
where:
Base-Base interactions energy: -912.149
where: short stacking energy: -382.789
Base-Backbone interact. energy: -0.347
local terms energy: -386.987656
where:
bonds (distance) C4'-P energy: -64.239
bonds (distance) P-C4' energy: -69.269
flat angles C4'-P-C4' energy: -77.442
flat angles P-C4'-P energy: -57.061
tors. eta vs tors. theta energy: -118.977
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: 2, replica: 8
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -1293.810641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.810641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.662850 (E_RNA)
where:
Base-Base interactions energy: -901.351
where: short stacking energy: -363.759
Base-Backbone interact. energy: -0.858
local terms energy: -392.453460
where:
bonds (distance) C4'-P energy: -64.220
bonds (distance) P-C4' energy: -68.045
flat angles C4'-P-C4' energy: -83.431
flat angles P-C4'-P energy: -59.140
tors. eta vs tors. theta energy: -117.617
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: 3, replica: 1
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -1253.045552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.045552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.404950 (E_RNA)
where:
Base-Base interactions energy: -877.900
where: short stacking energy: -356.261
Base-Backbone interact. energy: -0.535
local terms energy: -374.970311
where:
bonds (distance) C4'-P energy: -67.819
bonds (distance) P-C4' energy: -63.587
flat angles C4'-P-C4' energy: -88.611
flat angles P-C4'-P energy: -47.098
tors. eta vs tors. theta energy: -107.855
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: 4, replica: 6
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -1221.465333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.465333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.050890 (E_RNA)
where:
Base-Base interactions energy: -868.483
where: short stacking energy: -350.854
Base-Backbone interact. energy: 4.041
local terms energy: -357.608777
where:
bonds (distance) C4'-P energy: -59.037
bonds (distance) P-C4' energy: -63.580
flat angles C4'-P-C4' energy: -77.283
flat angles P-C4'-P energy: -48.781
tors. eta vs tors. theta energy: -108.927
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: 2
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -1203.616650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.616650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.584489 (E_RNA)
where:
Base-Base interactions energy: -847.007
where: short stacking energy: -347.622
Base-Backbone interact. energy: -0.921
local terms energy: -356.657145
where:
bonds (distance) C4'-P energy: -72.637
bonds (distance) P-C4' energy: -62.354
flat angles C4'-P-C4' energy: -65.975
flat angles P-C4'-P energy: -45.852
tors. eta vs tors. theta energy: -109.840
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -1127.200169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.200169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.302912 (E_RNA)
where:
Base-Base interactions energy: -807.607
where: short stacking energy: -331.385
Base-Backbone interact. energy: -0.132
local terms energy: -320.563505
where:
bonds (distance) C4'-P energy: -56.943
bonds (distance) P-C4' energy: -51.802
flat angles C4'-P-C4' energy: -68.455
flat angles P-C4'-P energy: -50.018
tors. eta vs tors. theta energy: -93.346
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: 7, replica: 9
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -1097.994513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.994513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.675640 (E_RNA)
where:
Base-Base interactions energy: -793.733
where: short stacking energy: -316.469
Base-Backbone interact. energy: 1.586
local terms energy: -308.490647
where:
bonds (distance) C4'-P energy: -56.025
bonds (distance) P-C4' energy: -69.100
flat angles C4'-P-C4' energy: -51.281
flat angles P-C4'-P energy: -46.217
tors. eta vs tors. theta energy: -85.868
Dist. restrs. and SS energy: 1.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -1106.525356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.525356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.439993 (E_RNA)
where:
Base-Base interactions energy: -797.051
where: short stacking energy: -319.000
Base-Backbone interact. energy: -0.625
local terms energy: -311.684474
where:
bonds (distance) C4'-P energy: -45.464
bonds (distance) P-C4' energy: -52.898
flat angles C4'-P-C4' energy: -68.586
flat angles P-C4'-P energy: -47.349
tors. eta vs tors. theta energy: -97.387
Dist. restrs. and SS energy: 1.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -1028.135485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.135485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.441014 (E_RNA)
where:
Base-Base interactions energy: -738.589
where: short stacking energy: -269.207
Base-Backbone interact. energy: 2.086
local terms energy: -293.938106
where:
bonds (distance) C4'-P energy: -52.642
bonds (distance) P-C4' energy: -62.137
flat angles C4'-P-C4' energy: -68.564
flat angles P-C4'-P energy: -38.127
tors. eta vs tors. theta energy: -72.468
Dist. restrs. and SS energy: 2.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -922.613181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.613181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.823526 (E_RNA)
where:
Base-Base interactions energy: -673.851
where: short stacking energy: -265.591
Base-Backbone interact. energy: -0.765
local terms energy: -261.811227
where:
bonds (distance) C4'-P energy: -38.244
bonds (distance) P-C4' energy: -52.378
flat angles C4'-P-C4' energy: -61.589
flat angles P-C4'-P energy: -34.982
tors. eta vs tors. theta energy: -74.618
Dist. restrs. and SS energy: 13.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -1306.127934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.127934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.497732 (E_RNA)
where:
Base-Base interactions energy: -915.640
where: short stacking energy: -383.976
Base-Backbone interact. energy: 1.405
local terms energy: -397.362004
where:
bonds (distance) C4'-P energy: -71.101
bonds (distance) P-C4' energy: -57.216
flat angles C4'-P-C4' energy: -86.331
flat angles P-C4'-P energy: -60.387
tors. eta vs tors. theta energy: -122.328
Dist. restrs. and SS energy: 4.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -1283.438352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.438352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.336518 (E_RNA)
where:
Base-Base interactions energy: -895.051
where: short stacking energy: -363.824
Base-Backbone interact. energy: -0.717
local terms energy: -388.568235
where:
bonds (distance) C4'-P energy: -65.598
bonds (distance) P-C4' energy: -76.918
flat angles C4'-P-C4' energy: -74.216
flat angles P-C4'-P energy: -54.519
tors. eta vs tors. theta energy: -117.317
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: 3, replica: 1
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -1238.112131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.112131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.927540 (E_RNA)
where:
Base-Base interactions energy: -880.781
where: short stacking energy: -367.142
Base-Backbone interact. energy: -0.526
local terms energy: -357.621040
where:
bonds (distance) C4'-P energy: -55.639
bonds (distance) P-C4' energy: -62.016
flat angles C4'-P-C4' energy: -73.933
flat angles P-C4'-P energy: -52.316
tors. eta vs tors. theta energy: -113.717
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: 2
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -1236.791168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.791168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.550187 (E_RNA)
where:
Base-Base interactions energy: -885.388
where: short stacking energy: -370.278
Base-Backbone interact. energy: -0.410
local terms energy: -351.752378
where:
bonds (distance) C4'-P energy: -55.612
bonds (distance) P-C4' energy: -57.112
flat angles C4'-P-C4' energy: -72.268
flat angles P-C4'-P energy: -54.240
tors. eta vs tors. theta energy: -112.521
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: 5, replica: 6
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -1194.572648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.572648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.754348 (E_RNA)
where:
Base-Base interactions energy: -861.639
where: short stacking energy: -338.597
Base-Backbone interact. energy: -0.248
local terms energy: -333.866773
where:
bonds (distance) C4'-P energy: -45.671
bonds (distance) P-C4' energy: -56.666
flat angles C4'-P-C4' energy: -76.833
flat angles P-C4'-P energy: -47.722
tors. eta vs tors. theta energy: -106.975
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: 6, replica: 9
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -1113.894964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.894964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.008743 (E_RNA)
where:
Base-Base interactions energy: -789.602
where: short stacking energy: -320.992
Base-Backbone interact. energy: 2.286
local terms energy: -332.692656
where:
bonds (distance) C4'-P energy: -52.466
bonds (distance) P-C4' energy: -70.500
flat angles C4'-P-C4' energy: -64.091
flat angles P-C4'-P energy: -50.237
tors. eta vs tors. theta energy: -95.400
Dist. restrs. and SS energy: 6.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -1114.662118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.662118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.806911 (E_RNA)
where:
Base-Base interactions energy: -780.879
where: short stacking energy: -312.833
Base-Backbone interact. energy: 0.045
local terms energy: -334.972713
where:
bonds (distance) C4'-P energy: -50.351
bonds (distance) P-C4' energy: -58.366
flat angles C4'-P-C4' energy: -74.902
flat angles P-C4'-P energy: -60.974
tors. eta vs tors. theta energy: -90.379
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: 8, replica: 4
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -1104.769238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.769238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.199847 (E_RNA)
where:
Base-Base interactions energy: -788.840
where: short stacking energy: -310.215
Base-Backbone interact. energy: -2.731
local terms energy: -314.775235
where:
bonds (distance) C4'-P energy: -43.675
bonds (distance) P-C4' energy: -58.564
flat angles C4'-P-C4' energy: -68.329
flat angles P-C4'-P energy: -46.378
tors. eta vs tors. theta energy: -97.829
Dist. restrs. and SS energy: 1.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -1054.799119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.799119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.644592 (E_RNA)
where:
Base-Base interactions energy: -773.718
where: short stacking energy: -299.968
Base-Backbone interact. energy: -0.594
local terms energy: -282.331812
where:
bonds (distance) C4'-P energy: -44.925
bonds (distance) P-C4' energy: -49.354
flat angles C4'-P-C4' energy: -62.779
flat angles P-C4'-P energy: -40.649
tors. eta vs tors. theta energy: -84.626
Dist. restrs. and SS energy: 1.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -984.444273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.444273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.411936 (E_RNA)
where:
Base-Base interactions energy: -714.219
where: short stacking energy: -270.871
Base-Backbone interact. energy: -0.618
local terms energy: -273.574836
where:
bonds (distance) C4'-P energy: -56.124
bonds (distance) P-C4' energy: -44.216
flat angles C4'-P-C4' energy: -67.840
flat angles P-C4'-P energy: -39.243
tors. eta vs tors. theta energy: -66.152
Dist. restrs. and SS energy: 3.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -1295.895909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.895909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.306861 (E_RNA)
where:
Base-Base interactions energy: -909.613
where: short stacking energy: -364.495
Base-Backbone interact. energy: -1.163
local terms energy: -385.530329
where:
bonds (distance) C4'-P energy: -67.367
bonds (distance) P-C4' energy: -73.205
flat angles C4'-P-C4' energy: -71.064
flat angles P-C4'-P energy: -59.795
tors. eta vs tors. theta energy: -114.099
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: 2, replica: 7
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -1280.723168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.723168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.345876 (E_RNA)
where:
Base-Base interactions energy: -899.051
where: short stacking energy: -371.175
Base-Backbone interact. energy: -0.244
local terms energy: -382.051153
where:
bonds (distance) C4'-P energy: -70.555
bonds (distance) P-C4' energy: -62.123
flat angles C4'-P-C4' energy: -79.265
flat angles P-C4'-P energy: -54.306
tors. eta vs tors. theta energy: -115.802
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: 3, replica: 1
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -1242.257913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.257913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.065997 (E_RNA)
where:
Base-Base interactions energy: -895.399
where: short stacking energy: -368.155
Base-Backbone interact. energy: -0.335
local terms energy: -347.332610
where:
bonds (distance) C4'-P energy: -55.668
bonds (distance) P-C4' energy: -55.691
flat angles C4'-P-C4' energy: -76.026
flat angles P-C4'-P energy: -49.011
tors. eta vs tors. theta energy: -110.937
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: 4, replica: 2
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -1236.873230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.873230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.667884 (E_RNA)
where:
Base-Base interactions energy: -872.610
where: short stacking energy: -350.209
Base-Backbone interact. energy: -0.350
local terms energy: -364.707396
where:
bonds (distance) C4'-P energy: -56.028
bonds (distance) P-C4' energy: -69.941
flat angles C4'-P-C4' energy: -75.520
flat angles P-C4'-P energy: -53.490
tors. eta vs tors. theta energy: -109.728
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: 5, replica: 6
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -1182.910605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.910605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.783804 (E_RNA)
where:
Base-Base interactions energy: -845.541
where: short stacking energy: -361.088
Base-Backbone interact. energy: -0.723
local terms energy: -338.519743
where:
bonds (distance) C4'-P energy: -62.056
bonds (distance) P-C4' energy: -49.048
flat angles C4'-P-C4' energy: -73.148
flat angles P-C4'-P energy: -46.775
tors. eta vs tors. theta energy: -107.492
Dist. restrs. and SS energy: 1.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -1098.356999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.356999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.069308 (E_RNA)
where:
Base-Base interactions energy: -780.469
where: short stacking energy: -303.975
Base-Backbone interact. energy: -1.918
local terms energy: -319.682226
where:
bonds (distance) C4'-P energy: -54.385
bonds (distance) P-C4' energy: -60.090
flat angles C4'-P-C4' energy: -64.247
flat angles P-C4'-P energy: -49.954
tors. eta vs tors. theta energy: -91.006
Dist. restrs. and SS energy: 3.712 (S_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: 378
Temperature: 1.200000
Total energy: -1123.638163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.638163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.244447 (E_RNA)
where:
Base-Base interactions energy: -795.978
where: short stacking energy: -319.267
Base-Backbone interact. energy: -0.776
local terms energy: -328.489958
where:
bonds (distance) C4'-P energy: -54.780
bonds (distance) P-C4' energy: -60.019
flat angles C4'-P-C4' energy: -66.967
flat angles P-C4'-P energy: -53.203
tors. eta vs tors. theta energy: -93.520
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: 8, replica: 10
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -1088.566784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.566784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.361534 (E_RNA)
where:
Base-Base interactions energy: -784.089
where: short stacking energy: -319.210
Base-Backbone interact. energy: -0.044
local terms energy: -306.228324
where:
bonds (distance) C4'-P energy: -52.229
bonds (distance) P-C4' energy: -43.308
flat angles C4'-P-C4' energy: -67.515
flat angles P-C4'-P energy: -47.755
tors. eta vs tors. theta energy: -95.421
Dist. restrs. and SS energy: 1.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -1023.962939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.962939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.638002 (E_RNA)
where:
Base-Base interactions energy: -728.268
where: short stacking energy: -277.345
Base-Backbone interact. energy: -2.195
local terms energy: -295.175062
where:
bonds (distance) C4'-P energy: -49.481
bonds (distance) P-C4' energy: -62.006
flat angles C4'-P-C4' energy: -62.689
flat angles P-C4'-P energy: -41.110
tors. eta vs tors. theta energy: -79.890
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: 10, replica: 3
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -977.239625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.239625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.859446 (E_RNA)
where:
Base-Base interactions energy: -710.140
where: short stacking energy: -270.238
Base-Backbone interact. energy: 1.503
local terms energy: -270.221891
where:
bonds (distance) C4'-P energy: -43.015
bonds (distance) P-C4' energy: -60.189
flat angles C4'-P-C4' energy: -55.286
flat angles P-C4'-P energy: -30.614
tors. eta vs tors. theta energy: -81.118
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: 1, replica: 8
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -1308.643455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.643455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.430084 (E_RNA)
where:
Base-Base interactions energy: -920.290
where: short stacking energy: -377.779
Base-Backbone interact. energy: -1.294
local terms energy: -387.845821
where:
bonds (distance) C4'-P energy: -70.169
bonds (distance) P-C4' energy: -69.453
flat angles C4'-P-C4' energy: -78.157
flat angles P-C4'-P energy: -57.306
tors. eta vs tors. theta energy: -112.760
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: 2, replica: 1
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -1287.262015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.262015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.929230 (E_RNA)
where:
Base-Base interactions energy: -905.760
where: short stacking energy: -384.903
Base-Backbone interact. energy: -0.157
local terms energy: -382.012758
where:
bonds (distance) C4'-P energy: -57.692
bonds (distance) P-C4' energy: -63.169
flat angles C4'-P-C4' energy: -74.729
flat angles P-C4'-P energy: -64.252
tors. eta vs tors. theta energy: -122.171
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: 3, replica: 7
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -1244.980125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.980125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.710358 (E_RNA)
where:
Base-Base interactions energy: -893.015
where: short stacking energy: -378.392
Base-Backbone interact. energy: 1.460
local terms energy: -354.156041
where:
bonds (distance) C4'-P energy: -57.590
bonds (distance) P-C4' energy: -61.797
flat angles C4'-P-C4' energy: -78.029
flat angles P-C4'-P energy: -36.604
tors. eta vs tors. theta energy: -120.135
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: 4, replica: 2
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -1237.824892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.824892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.114238 (E_RNA)
where:
Base-Base interactions energy: -878.665
where: short stacking energy: -372.527
Base-Backbone interact. energy: -0.872
local terms energy: -359.578015
where:
bonds (distance) C4'-P energy: -64.471
bonds (distance) P-C4' energy: -62.092
flat angles C4'-P-C4' energy: -66.949
flat angles P-C4'-P energy: -52.937
tors. eta vs tors. theta energy: -113.129
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: 5, replica: 6
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -1218.380048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.380048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.417812 (E_RNA)
where:
Base-Base interactions energy: -867.389
where: short stacking energy: -360.112
Base-Backbone interact. energy: -0.881
local terms energy: -351.147442
where:
bonds (distance) C4'-P energy: -57.486
bonds (distance) P-C4' energy: -69.243
flat angles C4'-P-C4' energy: -71.831
flat angles P-C4'-P energy: -44.650
tors. eta vs tors. theta energy: -107.937
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: 6, replica: 4
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -1134.902108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.902108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.555268 (E_RNA)
where:
Base-Base interactions energy: -809.076
where: short stacking energy: -325.599
Base-Backbone interact. energy: -1.498
local terms energy: -325.111657
where:
bonds (distance) C4'-P energy: -60.696
bonds (distance) P-C4' energy: -56.683
flat angles C4'-P-C4' energy: -69.101
flat angles P-C4'-P energy: -48.735
tors. eta vs tors. theta energy: -89.896
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -1105.584333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.584333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.750723 (E_RNA)
where:
Base-Base interactions energy: -778.625
where: short stacking energy: -310.902
Base-Backbone interact. energy: -1.144
local terms energy: -329.981097
where:
bonds (distance) C4'-P energy: -55.722
bonds (distance) P-C4' energy: -61.432
flat angles C4'-P-C4' energy: -68.303
flat angles P-C4'-P energy: -49.391
tors. eta vs tors. theta energy: -95.133
Dist. restrs. and SS energy: 4.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -1075.370850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.370850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.168891 (E_RNA)
where:
Base-Base interactions energy: -766.935
where: short stacking energy: -311.657
Base-Backbone interact. energy: -0.809
local terms energy: -309.425255
where:
bonds (distance) C4'-P energy: -58.375
bonds (distance) P-C4' energy: -43.107
flat angles C4'-P-C4' energy: -67.775
flat angles P-C4'-P energy: -46.711
tors. eta vs tors. theta energy: -93.458
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: 9, replica: 5
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -988.796969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.796969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.187872 (E_RNA)
where:
Base-Base interactions energy: -723.313
where: short stacking energy: -281.202
Base-Backbone interact. energy: -0.024
local terms energy: -268.851136
where:
bonds (distance) C4'-P energy: -51.116
bonds (distance) P-C4' energy: -48.481
flat angles C4'-P-C4' energy: -55.307
flat angles P-C4'-P energy: -33.770
tors. eta vs tors. theta energy: -80.176
Dist. restrs. and SS energy: 3.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -957.718397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.718397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.332342 (E_RNA)
where:
Base-Base interactions energy: -705.026
where: short stacking energy: -276.184
Base-Backbone interact. energy: -1.151
local terms energy: -254.155576
where:
bonds (distance) C4'-P energy: -47.849
bonds (distance) P-C4' energy: -46.201
flat angles C4'-P-C4' energy: -49.480
flat angles P-C4'-P energy: -44.614
tors. eta vs tors. theta energy: -66.011
Dist. restrs. and SS energy: 2.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -1301.620060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.620060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.755972 (E_RNA)
where:
Base-Base interactions energy: -911.880
where: short stacking energy: -387.263
Base-Backbone interact. energy: -1.349
local terms energy: -389.527860
where:
bonds (distance) C4'-P energy: -64.275
bonds (distance) P-C4' energy: -68.716
flat angles C4'-P-C4' energy: -85.225
flat angles P-C4'-P energy: -56.844
tors. eta vs tors. theta energy: -114.468
Dist. restrs. and SS energy: 1.136 (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: 1
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -1266.181620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.181620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.735015 (E_RNA)
where:
Base-Base interactions energy: -889.308
where: short stacking energy: -364.916
Base-Backbone interact. energy: -0.558
local terms energy: -376.868822
where:
bonds (distance) C4'-P energy: -70.997
bonds (distance) P-C4' energy: -63.587
flat angles C4'-P-C4' energy: -78.151
flat angles P-C4'-P energy: -48.056
tors. eta vs tors. theta energy: -116.078
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: 2
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -1256.242635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.242635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.153098 (E_RNA)
where:
Base-Base interactions energy: -872.409
where: short stacking energy: -362.340
Base-Backbone interact. energy: -2.599
local terms energy: -382.144871
where:
bonds (distance) C4'-P energy: -58.248
bonds (distance) P-C4' energy: -71.390
flat angles C4'-P-C4' energy: -75.275
flat angles P-C4'-P energy: -57.351
tors. eta vs tors. theta energy: -119.882
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: 4, replica: 7
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -1226.349485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.349485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.551395 (E_RNA)
where:
Base-Base interactions energy: -863.334
where: short stacking energy: -351.728
Base-Backbone interact. energy: 0.701
local terms energy: -364.918132
where:
bonds (distance) C4'-P energy: -61.887
bonds (distance) P-C4' energy: -63.781
flat angles C4'-P-C4' energy: -71.038
flat angles P-C4'-P energy: -54.941
tors. eta vs tors. theta energy: -113.271
Dist. restrs. and SS energy: 1.202 (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: 6
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -1215.390143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.390143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.492366 (E_RNA)
where:
Base-Base interactions energy: -865.095
where: short stacking energy: -364.299
Base-Backbone interact. energy: 2.546
local terms energy: -353.943403
where:
bonds (distance) C4'-P energy: -67.915
bonds (distance) P-C4' energy: -53.341
flat angles C4'-P-C4' energy: -72.319
flat angles P-C4'-P energy: -46.771
tors. eta vs tors. theta energy: -113.597
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: 6, replica: 4
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -1116.959092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.959092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.825754 (E_RNA)
where:
Base-Base interactions energy: -781.839
where: short stacking energy: -315.504
Base-Backbone interact. energy: -0.932
local terms energy: -335.054977
where:
bonds (distance) C4'-P energy: -60.367
bonds (distance) P-C4' energy: -62.235
flat angles C4'-P-C4' energy: -64.029
flat angles P-C4'-P energy: -45.829
tors. eta vs tors. theta energy: -102.595
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: 7, replica: 10
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -1129.698080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.698080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.028083 (E_RNA)
where:
Base-Base interactions energy: -819.187
where: short stacking energy: -327.556
Base-Backbone interact. energy: -0.195
local terms energy: -310.645670
where:
bonds (distance) C4'-P energy: -58.200
bonds (distance) P-C4' energy: -41.019
flat angles C4'-P-C4' energy: -69.941
flat angles P-C4'-P energy: -33.955
tors. eta vs tors. theta energy: -107.530
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -1055.350670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.350670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.939624 (E_RNA)
where:
Base-Base interactions energy: -748.524
where: short stacking energy: -291.218
Base-Backbone interact. energy: -0.772
local terms energy: -307.643712
where:
bonds (distance) C4'-P energy: -63.827
bonds (distance) P-C4' energy: -49.756
flat angles C4'-P-C4' energy: -59.511
flat angles P-C4'-P energy: -41.773
tors. eta vs tors. theta energy: -92.776
Dist. restrs. and SS energy: 1.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -965.061270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.061270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.530934 (E_RNA)
where:
Base-Base interactions energy: -692.730
where: short stacking energy: -254.874
Base-Backbone interact. energy: -1.340
local terms energy: -276.461344
where:
bonds (distance) C4'-P energy: -55.076
bonds (distance) P-C4' energy: -54.980
flat angles C4'-P-C4' energy: -55.372
flat angles P-C4'-P energy: -40.771
tors. eta vs tors. theta energy: -70.261
Dist. restrs. and SS energy: 5.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -989.335685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.335685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.824049 (E_RNA)
where:
Base-Base interactions energy: -746.455
where: short stacking energy: -282.820
Base-Backbone interact. energy: -0.046
local terms energy: -245.323341
where:
bonds (distance) C4'-P energy: -47.049
bonds (distance) P-C4' energy: -45.466
flat angles C4'-P-C4' energy: -48.237
flat angles P-C4'-P energy: -29.178
tors. eta vs tors. theta energy: -75.393
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: 1, replica: 8
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -1295.843010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.843010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.572012 (E_RNA)
where:
Base-Base interactions energy: -922.033
where: short stacking energy: -373.947
Base-Backbone interact. energy: -0.677
local terms energy: -375.544189
where:
bonds (distance) C4'-P energy: -67.018
bonds (distance) P-C4' energy: -65.015
flat angles C4'-P-C4' energy: -79.177
flat angles P-C4'-P energy: -50.352
tors. eta vs tors. theta energy: -113.982
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -1274.786531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.786531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.567492 (E_RNA)
where:
Base-Base interactions energy: -904.141
where: short stacking energy: -371.619
Base-Backbone interact. energy: -1.797
local terms energy: -369.629821
where:
bonds (distance) C4'-P energy: -69.446
bonds (distance) P-C4' energy: -56.009
flat angles C4'-P-C4' energy: -74.070
flat angles P-C4'-P energy: -56.856
tors. eta vs tors. theta energy: -113.249
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: 3, replica: 2
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -1256.058026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.058026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.398713 (E_RNA)
where:
Base-Base interactions energy: -889.314
where: short stacking energy: -370.467
Base-Backbone interact. energy: -1.352
local terms energy: -366.732293
where:
bonds (distance) C4'-P energy: -58.512
bonds (distance) P-C4' energy: -69.777
flat angles C4'-P-C4' energy: -76.637
flat angles P-C4'-P energy: -57.037
tors. eta vs tors. theta energy: -104.769
Dist. restrs. and SS energy: 1.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -1242.334087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.334087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.100004 (E_RNA)
where:
Base-Base interactions energy: -889.293
where: short stacking energy: -361.666
Base-Backbone interact. energy: 0.324
local terms energy: -354.198326
where:
bonds (distance) C4'-P energy: -58.182
bonds (distance) P-C4' energy: -58.028
flat angles C4'-P-C4' energy: -71.831
flat angles P-C4'-P energy: -57.044
tors. eta vs tors. theta energy: -109.113
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -1209.767953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.767953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.571675 (E_RNA)
where:
Base-Base interactions energy: -866.440
where: short stacking energy: -354.932
Base-Backbone interact. energy: 0.930
local terms energy: -346.061831
where:
bonds (distance) C4'-P energy: -52.886
bonds (distance) P-C4' energy: -61.772
flat angles C4'-P-C4' energy: -75.541
flat angles P-C4'-P energy: -46.478
tors. eta vs tors. theta energy: -109.386
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: 6, replica: 10
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -1152.463318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.463318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.768758 (E_RNA)
where:
Base-Base interactions energy: -830.832
where: short stacking energy: -335.101
Base-Backbone interact. energy: -1.521
local terms energy: -321.415733
where:
bonds (distance) C4'-P energy: -66.755
bonds (distance) P-C4' energy: -53.255
flat angles C4'-P-C4' energy: -57.544
flat angles P-C4'-P energy: -45.826
tors. eta vs tors. theta energy: -98.036
Dist. restrs. and SS energy: 1.305 (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: 4
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -1116.560620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.560620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.319933 (E_RNA)
where:
Base-Base interactions energy: -798.243
where: short stacking energy: -314.802
Base-Backbone interact. energy: -0.139
local terms energy: -318.937752
where:
bonds (distance) C4'-P energy: -55.139
bonds (distance) P-C4' energy: -56.125
flat angles C4'-P-C4' energy: -68.940
flat angles P-C4'-P energy: -42.921
tors. eta vs tors. theta energy: -95.812
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: 8, replica: 9
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -1035.202806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.202806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.876584 (E_RNA)
where:
Base-Base interactions energy: -736.800
where: short stacking energy: -288.890
Base-Backbone interact. energy: 0.221
local terms energy: -301.298401
where:
bonds (distance) C4'-P energy: -55.121
bonds (distance) P-C4' energy: -55.116
flat angles C4'-P-C4' energy: -67.421
flat angles P-C4'-P energy: -41.092
tors. eta vs tors. theta energy: -82.547
Dist. restrs. and SS energy: 2.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -962.340597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.340597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.471088 (E_RNA)
where:
Base-Base interactions energy: -698.982
where: short stacking energy: -285.864
Base-Backbone interact. energy: -0.687
local terms energy: -267.802761
where:
bonds (distance) C4'-P energy: -46.771
bonds (distance) P-C4' energy: -51.181
flat angles C4'-P-C4' energy: -55.492
flat angles P-C4'-P energy: -40.257
tors. eta vs tors. theta energy: -74.101
Dist. restrs. and SS energy: 5.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -1018.099879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.099879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.438487 (E_RNA)
where:
Base-Base interactions energy: -732.991
where: short stacking energy: -294.734
Base-Backbone interact. energy: -0.654
local terms energy: -286.793941
where:
bonds (distance) C4'-P energy: -30.459
bonds (distance) P-C4' energy: -55.482
flat angles C4'-P-C4' energy: -73.495
flat angles P-C4'-P energy: -42.992
tors. eta vs tors. theta energy: -84.366
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: 8
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -1300.301774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.301774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.963099 (E_RNA)
where:
Base-Base interactions energy: -927.819
where: short stacking energy: -387.100
Base-Backbone interact. energy: -0.673
local terms energy: -372.471497
where:
bonds (distance) C4'-P energy: -64.827
bonds (distance) P-C4' energy: -57.415
flat angles C4'-P-C4' energy: -79.996
flat angles P-C4'-P energy: -54.122
tors. eta vs tors. theta energy: -116.112
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: 2, replica: 1
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -1295.811541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.811541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.725575 (E_RNA)
where:
Base-Base interactions energy: -906.944
where: short stacking energy: -376.225
Base-Backbone interact. energy: -1.053
local terms energy: -388.727893
where:
bonds (distance) C4'-P energy: -67.748
bonds (distance) P-C4' energy: -70.321
flat angles C4'-P-C4' energy: -81.559
flat angles P-C4'-P energy: -55.458
tors. eta vs tors. theta energy: -113.642
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: 3, replica: 2
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -1269.811329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.811329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.064884 (E_RNA)
where:
Base-Base interactions energy: -898.761
where: short stacking energy: -370.686
Base-Backbone interact. energy: 2.010
local terms energy: -375.313746
where:
bonds (distance) C4'-P energy: -50.640
bonds (distance) P-C4' energy: -64.590
flat angles C4'-P-C4' energy: -79.626
flat angles P-C4'-P energy: -59.969
tors. eta vs tors. theta energy: -120.488
Dist. restrs. and SS energy: 2.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -1253.113988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.113988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.175589 (E_RNA)
where:
Base-Base interactions energy: -893.002
where: short stacking energy: -379.993
Base-Backbone interact. energy: 2.304
local terms energy: -363.477205
where:
bonds (distance) C4'-P energy: -54.986
bonds (distance) P-C4' energy: -57.415
flat angles C4'-P-C4' energy: -76.948
flat angles P-C4'-P energy: -61.277
tors. eta vs tors. theta energy: -112.851
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: 5, replica: 7
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -1212.930772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.930772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.999903 (E_RNA)
where:
Base-Base interactions energy: -867.330
where: short stacking energy: -350.233
Base-Backbone interact. energy: -0.250
local terms energy: -346.419813
where:
bonds (distance) C4'-P energy: -61.785
bonds (distance) P-C4' energy: -49.658
flat angles C4'-P-C4' energy: -74.195
flat angles P-C4'-P energy: -55.762
tors. eta vs tors. theta energy: -105.020
Dist. restrs. and SS energy: 1.069 (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: 10
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -1187.897484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.897484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.932308 (E_RNA)
where:
Base-Base interactions energy: -854.754
where: short stacking energy: -343.032
Base-Backbone interact. energy: 0.796
local terms energy: -334.974366
where:
bonds (distance) C4'-P energy: -56.202
bonds (distance) P-C4' energy: -50.478
flat angles C4'-P-C4' energy: -72.521
flat angles P-C4'-P energy: -50.747
tors. eta vs tors. theta energy: -105.027
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: 4
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -1110.837534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.837534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.471622 (E_RNA)
where:
Base-Base interactions energy: -763.504
where: short stacking energy: -306.642
Base-Backbone interact. energy: -0.841
local terms energy: -348.127308
where:
bonds (distance) C4'-P energy: -62.980
bonds (distance) P-C4' energy: -66.659
flat angles C4'-P-C4' energy: -71.301
flat angles P-C4'-P energy: -56.137
tors. eta vs tors. theta energy: -91.050
Dist. restrs. and SS energy: 1.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -1062.861836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.861836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.065656 (E_RNA)
where:
Base-Base interactions energy: -755.776
where: short stacking energy: -303.338
Base-Backbone interact. energy: 0.706
local terms energy: -308.996280
where:
bonds (distance) C4'-P energy: -58.421
bonds (distance) P-C4' energy: -49.543
flat angles C4'-P-C4' energy: -66.790
flat angles P-C4'-P energy: -43.493
tors. eta vs tors. theta energy: -90.749
Dist. restrs. and SS energy: 1.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -1009.734603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.734603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.668871 (E_RNA)
where:
Base-Base interactions energy: -737.171
where: short stacking energy: -302.330
Base-Backbone interact. energy: -0.742
local terms energy: -274.756107
where:
bonds (distance) C4'-P energy: -42.567
bonds (distance) P-C4' energy: -40.953
flat angles C4'-P-C4' energy: -67.026
flat angles P-C4'-P energy: -35.593
tors. eta vs tors. theta energy: -88.618
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: 10, replica: 3
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -953.261572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.261572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.281538 (E_RNA)
where:
Base-Base interactions energy: -702.146
where: short stacking energy: -269.847
Base-Backbone interact. energy: 0.090
local terms energy: -254.225389
where:
bonds (distance) C4'-P energy: -36.030
bonds (distance) P-C4' energy: -60.331
flat angles C4'-P-C4' energy: -60.198
flat angles P-C4'-P energy: -36.603
tors. eta vs tors. theta energy: -61.065
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: 8
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -1304.520450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.520450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.441090 (E_RNA)
where:
Base-Base interactions energy: -933.820
where: short stacking energy: -386.575
Base-Backbone interact. energy: -1.571
local terms energy: -370.050256
where:
bonds (distance) C4'-P energy: -61.711
bonds (distance) P-C4' energy: -57.123
flat angles C4'-P-C4' energy: -79.472
flat angles P-C4'-P energy: -53.325
tors. eta vs tors. theta energy: -118.418
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: 2, replica: 2
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -1268.510824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.510824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.288422 (E_RNA)
where:
Base-Base interactions energy: -907.414
where: short stacking energy: -376.268
Base-Backbone interact. energy: 1.013
local terms energy: -362.887147
where:
bonds (distance) C4'-P energy: -62.675
bonds (distance) P-C4' energy: -52.108
flat angles C4'-P-C4' energy: -74.877
flat angles P-C4'-P energy: -55.450
tors. eta vs tors. theta energy: -117.778
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -1262.812475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.812475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.636510 (E_RNA)
where:
Base-Base interactions energy: -925.557
where: short stacking energy: -374.271
Base-Backbone interact. energy: -3.506
local terms energy: -334.573494
where:
bonds (distance) C4'-P energy: -51.001
bonds (distance) P-C4' energy: -52.281
flat angles C4'-P-C4' energy: -70.878
flat angles P-C4'-P energy: -50.387
tors. eta vs tors. theta energy: -110.026
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -1243.489871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.489871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.611919 (E_RNA)
where:
Base-Base interactions energy: -885.719
where: short stacking energy: -353.954
Base-Backbone interact. energy: -0.784
local terms energy: -358.109084
where:
bonds (distance) C4'-P energy: -59.873
bonds (distance) P-C4' energy: -63.127
flat angles C4'-P-C4' energy: -73.436
flat angles P-C4'-P energy: -47.950
tors. eta vs tors. theta energy: -113.723
Dist. restrs. and SS energy: 1.122 (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: 383
Temperature: 1.100000
Total energy: -1231.769629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.769629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.691405 (E_RNA)
where:
Base-Base interactions energy: -869.397
where: short stacking energy: -345.706
Base-Backbone interact. energy: -0.447
local terms energy: -362.847266
where:
bonds (distance) C4'-P energy: -58.318
bonds (distance) P-C4' energy: -57.110
flat angles C4'-P-C4' energy: -74.787
flat angles P-C4'-P energy: -55.131
tors. eta vs tors. theta energy: -117.502
Dist. restrs. and SS energy: 0.922 (S_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: 383
Temperature: 1.150000
Total energy: -1155.900247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.900247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.734562 (E_RNA)
where:
Base-Base interactions energy: -844.474
where: short stacking energy: -352.566
Base-Backbone interact. energy: 0.043
local terms energy: -312.304027
where:
bonds (distance) C4'-P energy: -54.076
bonds (distance) P-C4' energy: -46.372
flat angles C4'-P-C4' energy: -64.916
flat angles P-C4'-P energy: -42.540
tors. eta vs tors. theta energy: -104.400
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: 7, replica: 4
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -1116.995089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.995089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.834080 (E_RNA)
where:
Base-Base interactions energy: -796.489
where: short stacking energy: -320.751
Base-Backbone interact. energy: 0.086
local terms energy: -321.431147
where:
bonds (distance) C4'-P energy: -54.568
bonds (distance) P-C4' energy: -56.531
flat angles C4'-P-C4' energy: -63.585
flat angles P-C4'-P energy: -56.792
tors. eta vs tors. theta energy: -89.955
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: 8, replica: 9
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -1068.391535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.391535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.190265 (E_RNA)
where:
Base-Base interactions energy: -760.417
where: short stacking energy: -286.310
Base-Backbone interact. energy: 1.146
local terms energy: -310.919617
where:
bonds (distance) C4'-P energy: -61.896
bonds (distance) P-C4' energy: -59.809
flat angles C4'-P-C4' energy: -63.841
flat angles P-C4'-P energy: -43.717
tors. eta vs tors. theta energy: -81.656
Dist. restrs. and SS energy: 1.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -1034.549827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.549827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.202453 (E_RNA)
where:
Base-Base interactions energy: -768.251
where: short stacking energy: -296.708
Base-Backbone interact. energy: 0.051
local terms energy: -268.003076
where:
bonds (distance) C4'-P energy: -35.313
bonds (distance) P-C4' energy: -57.522
flat angles C4'-P-C4' energy: -53.383
flat angles P-C4'-P energy: -31.736
tors. eta vs tors. theta energy: -90.049
Dist. restrs. and SS energy: 1.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -967.731314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.731314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.063300 (E_RNA)
where:
Base-Base interactions energy: -675.906
where: short stacking energy: -277.906
Base-Backbone interact. energy: 0.269
local terms energy: -299.426360
where:
bonds (distance) C4'-P energy: -59.276
bonds (distance) P-C4' energy: -51.786
flat angles C4'-P-C4' energy: -65.916
flat angles P-C4'-P energy: -43.274
tors. eta vs tors. theta energy: -79.175
Dist. restrs. and SS energy: 7.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -1309.083192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.083192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.841781 (E_RNA)
where:
Base-Base interactions energy: -929.800
where: short stacking energy: -378.531
Base-Backbone interact. energy: -1.203
local terms energy: -378.838428
where:
bonds (distance) C4'-P energy: -59.853
bonds (distance) P-C4' energy: -67.382
flat angles C4'-P-C4' energy: -77.930
flat angles P-C4'-P energy: -55.262
tors. eta vs tors. theta energy: -118.411
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: 2, replica: 2
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -1288.321285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.321285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.120668 (E_RNA)
where:
Base-Base interactions energy: -926.047
where: short stacking energy: -384.006
Base-Backbone interact. energy: -0.559
local terms energy: -362.514248
where:
bonds (distance) C4'-P energy: -61.487
bonds (distance) P-C4' energy: -66.652
flat angles C4'-P-C4' energy: -74.296
flat angles P-C4'-P energy: -46.816
tors. eta vs tors. theta energy: -113.264
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -1274.079309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.079309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.471270 (E_RNA)
where:
Base-Base interactions energy: -885.527
where: short stacking energy: -358.224
Base-Backbone interact. energy: 1.327
local terms energy: -390.271391
where:
bonds (distance) C4'-P energy: -70.236
bonds (distance) P-C4' energy: -70.537
flat angles C4'-P-C4' energy: -77.338
flat angles P-C4'-P energy: -55.811
tors. eta vs tors. theta energy: -116.349
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: 4, replica: 6
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -1217.876322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.876322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.568989 (E_RNA)
where:
Base-Base interactions energy: -852.074
where: short stacking energy: -360.401
Base-Backbone interact. energy: -0.830
local terms energy: -365.664747
where:
bonds (distance) C4'-P energy: -58.323
bonds (distance) P-C4' energy: -66.793
flat angles C4'-P-C4' energy: -79.336
flat angles P-C4'-P energy: -48.347
tors. eta vs tors. theta energy: -112.865
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: 5, replica: 7
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -1201.232307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.232307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.857057 (E_RNA)
where:
Base-Base interactions energy: -859.430
where: short stacking energy: -341.979
Base-Backbone interact. energy: 1.046
local terms energy: -346.578515
where:
bonds (distance) C4'-P energy: -57.140
bonds (distance) P-C4' energy: -53.209
flat angles C4'-P-C4' energy: -77.801
flat angles P-C4'-P energy: -49.387
tors. eta vs tors. theta energy: -109.042
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.106 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -1149.336851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.336851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.042173 (E_RNA)
where:
Base-Base interactions energy: -828.376
where: short stacking energy: -342.441
Base-Backbone interact. energy: -0.752
local terms energy: -320.914240
where:
bonds (distance) C4'-P energy: -50.316
bonds (distance) P-C4' energy: -45.468
flat angles C4'-P-C4' energy: -66.170
flat angles P-C4'-P energy: -49.390
tors. eta vs tors. theta energy: -109.571
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: 7, replica: 4
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -1102.721555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.721555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.829546 (E_RNA)
where:
Base-Base interactions energy: -791.031
where: short stacking energy: -323.101
Base-Backbone interact. energy: -0.864
local terms energy: -312.443250
where:
bonds (distance) C4'-P energy: -54.208
bonds (distance) P-C4' energy: -44.907
flat angles C4'-P-C4' energy: -74.816
flat angles P-C4'-P energy: -45.475
tors. eta vs tors. theta energy: -93.037
Dist. restrs. and SS energy: 1.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -1074.814537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.814537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.689076 (E_RNA)
where:
Base-Base interactions energy: -768.646
where: short stacking energy: -301.407
Base-Backbone interact. energy: -0.788
local terms energy: -307.255064
where:
bonds (distance) C4'-P energy: -68.804
bonds (distance) P-C4' energy: -52.940
flat angles C4'-P-C4' energy: -44.625
flat angles P-C4'-P energy: -49.887
tors. eta vs tors. theta energy: -90.999
Dist. restrs. and SS energy: 1.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -1036.936187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.936187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.448785 (E_RNA)
where:
Base-Base interactions energy: -738.635
where: short stacking energy: -286.647
Base-Backbone interact. energy: -0.325
local terms energy: -299.489298
where:
bonds (distance) C4'-P energy: -54.576
bonds (distance) P-C4' energy: -44.173
flat angles C4'-P-C4' energy: -57.327
flat angles P-C4'-P energy: -54.954
tors. eta vs tors. theta energy: -88.459
Dist. restrs. and SS energy: 1.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -957.325741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.325741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.193128 (E_RNA)
where:
Base-Base interactions energy: -683.086
where: short stacking energy: -264.550
Base-Backbone interact. energy: -1.257
local terms energy: -276.849522
where:
bonds (distance) C4'-P energy: -37.657
bonds (distance) P-C4' energy: -61.549
flat angles C4'-P-C4' energy: -62.391
flat angles P-C4'-P energy: -37.768
tors. eta vs tors. theta energy: -77.486
Dist. restrs. and SS energy: 3.867 (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: 385
Temperature: 0.900000
Total energy: -1296.487718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.487718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.545423 (E_RNA)
where:
Base-Base interactions energy: -910.312
where: short stacking energy: -375.382
Base-Backbone interact. energy: -2.158
local terms energy: -385.075506
where:
bonds (distance) C4'-P energy: -67.116
bonds (distance) P-C4' energy: -73.143
flat angles C4'-P-C4' energy: -78.586
flat angles P-C4'-P energy: -50.666
tors. eta vs tors. theta energy: -115.565
Dist. restrs. and SS energy: 1.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -1299.788104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.788104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.977688 (E_RNA)
where:
Base-Base interactions energy: -928.105
where: short stacking energy: -390.965
Base-Backbone interact. energy: 0.738
local terms energy: -373.610642
where:
bonds (distance) C4'-P energy: -61.513
bonds (distance) P-C4' energy: -61.606
flat angles C4'-P-C4' energy: -75.066
flat angles P-C4'-P energy: -56.571
tors. eta vs tors. theta energy: -118.854
Dist. restrs. and SS energy: 1.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -1255.753975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.753975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.690656 (E_RNA)
where:
Base-Base interactions energy: -883.929
where: short stacking energy: -356.634
Base-Backbone interact. energy: -0.639
local terms energy: -372.122768
where:
bonds (distance) C4'-P energy: -61.422
bonds (distance) P-C4' energy: -64.133
flat angles C4'-P-C4' energy: -74.142
flat angles P-C4'-P energy: -57.259
tors. eta vs tors. theta energy: -115.167
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: 4, replica: 6
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -1218.447700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.447700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.097710 (E_RNA)
where:
Base-Base interactions energy: -860.319
where: short stacking energy: -350.244
Base-Backbone interact. energy: -0.558
local terms energy: -358.220567
where:
bonds (distance) C4'-P energy: -56.209
bonds (distance) P-C4' energy: -74.490
flat angles C4'-P-C4' energy: -72.477
flat angles P-C4'-P energy: -52.641
tors. eta vs tors. theta energy: -102.404
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: 5, replica: 7
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -1207.765162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.765162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.866025 (E_RNA)
where:
Base-Base interactions energy: -870.906
where: short stacking energy: -362.809
Base-Backbone interact. energy: 0.755
local terms energy: -338.714424
where:
bonds (distance) C4'-P energy: -60.835
bonds (distance) P-C4' energy: -51.199
flat angles C4'-P-C4' energy: -71.112
flat angles P-C4'-P energy: -44.092
tors. eta vs tors. theta energy: -111.476
Dist. restrs. and SS energy: 1.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -1158.198845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.198845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.219219 (E_RNA)
where:
Base-Base interactions energy: -826.968
where: short stacking energy: -327.318
Base-Backbone interact. energy: 0.240
local terms energy: -332.490643
where:
bonds (distance) C4'-P energy: -56.134
bonds (distance) P-C4' energy: -58.951
flat angles C4'-P-C4' energy: -64.206
flat angles P-C4'-P energy: -50.962
tors. eta vs tors. theta energy: -102.237
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: 7, replica: 4
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -1124.554553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.554553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.740024 (E_RNA)
where:
Base-Base interactions energy: -792.195
where: short stacking energy: -325.710
Base-Backbone interact. energy: -0.890
local terms energy: -333.292080
where:
bonds (distance) C4'-P energy: -67.488
bonds (distance) P-C4' energy: -64.044
flat angles C4'-P-C4' energy: -56.783
flat angles P-C4'-P energy: -43.722
tors. eta vs tors. theta energy: -101.255
Dist. restrs. and SS energy: 1.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -1058.899264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.899264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.918765 (E_RNA)
where:
Base-Base interactions energy: -761.556
where: short stacking energy: -294.131
Base-Backbone interact. energy: -1.057
local terms energy: -306.304911
where:
bonds (distance) C4'-P energy: -63.250
bonds (distance) P-C4' energy: -58.777
flat angles C4'-P-C4' energy: -58.096
flat angles P-C4'-P energy: -39.150
tors. eta vs tors. theta energy: -87.031
Dist. restrs. and SS energy: 10.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -1089.373634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.373634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.290150 (E_RNA)
where:
Base-Base interactions energy: -790.267
where: short stacking energy: -304.892
Base-Backbone interact. energy: -0.901
local terms energy: -299.122159
where:
bonds (distance) C4'-P energy: -55.582
bonds (distance) P-C4' energy: -55.549
flat angles C4'-P-C4' energy: -55.983
flat angles P-C4'-P energy: -36.370
tors. eta vs tors. theta energy: -95.638
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: 385
Temperature: 1.350000
Total energy: -1004.473005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.473005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.851143 (E_RNA)
where:
Base-Base interactions energy: -719.322
where: short stacking energy: -276.419
Base-Backbone interact. energy: 1.237
local terms energy: -288.765218
where:
bonds (distance) C4'-P energy: -53.904
bonds (distance) P-C4' energy: -57.051
flat angles C4'-P-C4' energy: -57.592
flat angles P-C4'-P energy: -38.147
tors. eta vs tors. theta energy: -82.072
Dist. restrs. and SS energy: 2.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -1300.268339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.268339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.447845 (E_RNA)
where:
Base-Base interactions energy: -909.723
where: short stacking energy: -376.310
Base-Backbone interact. energy: -0.994
local terms energy: -389.730444
where:
bonds (distance) C4'-P energy: -64.290
bonds (distance) P-C4' energy: -74.410
flat angles C4'-P-C4' energy: -78.875
flat angles P-C4'-P energy: -55.281
tors. eta vs tors. theta energy: -116.876
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: 386
Temperature: 0.950000
Total energy: -1297.476427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.476427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.143968 (E_RNA)
where:
Base-Base interactions energy: -925.645
where: short stacking energy: -381.938
Base-Backbone interact. energy: -3.253
local terms energy: -369.246847
where:
bonds (distance) C4'-P energy: -68.879
bonds (distance) P-C4' energy: -62.618
flat angles C4'-P-C4' energy: -73.164
flat angles P-C4'-P energy: -48.034
tors. eta vs tors. theta energy: -116.551
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: 3, replica: 6
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -1234.827455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.827455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.541297 (E_RNA)
where:
Base-Base interactions energy: -871.489
where: short stacking energy: -347.271
Base-Backbone interact. energy: -0.636
local terms energy: -363.416313
where:
bonds (distance) C4'-P energy: -52.633
bonds (distance) P-C4' energy: -81.767
flat angles C4'-P-C4' energy: -71.691
flat angles P-C4'-P energy: -46.357
tors. eta vs tors. theta energy: -110.968
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: 4, replica: 1
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -1233.564147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.564147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.311493 (E_RNA)
where:
Base-Base interactions energy: -869.144
where: short stacking energy: -366.741
Base-Backbone interact. energy: -1.032
local terms energy: -364.134937
where:
bonds (distance) C4'-P energy: -62.297
bonds (distance) P-C4' energy: -66.432
flat angles C4'-P-C4' energy: -69.785
flat angles P-C4'-P energy: -54.846
tors. eta vs tors. theta energy: -110.776
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -1211.799669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.799669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.947104 (E_RNA)
where:
Base-Base interactions energy: -869.892
where: short stacking energy: -353.923
Base-Backbone interact. energy: 1.793
local terms energy: -344.847779
where:
bonds (distance) C4'-P energy: -54.130
bonds (distance) P-C4' energy: -53.850
flat angles C4'-P-C4' energy: -73.522
flat angles P-C4'-P energy: -54.629
tors. eta vs tors. theta energy: -108.716
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: 10
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -1150.960685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.960685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.344965 (E_RNA)
where:
Base-Base interactions energy: -823.307
where: short stacking energy: -324.118
Base-Backbone interact. energy: -0.602
local terms energy: -328.435980
where:
bonds (distance) C4'-P energy: -68.022
bonds (distance) P-C4' energy: -48.019
flat angles C4'-P-C4' energy: -70.968
flat angles P-C4'-P energy: -40.022
tors. eta vs tors. theta energy: -101.405
Dist. restrs. and SS energy: 1.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -1107.693793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.693793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.711703 (E_RNA)
where:
Base-Base interactions energy: -786.356
where: short stacking energy: -310.413
Base-Backbone interact. energy: -1.648
local terms energy: -320.708110
where:
bonds (distance) C4'-P energy: -58.233
bonds (distance) P-C4' energy: -53.573
flat angles C4'-P-C4' energy: -67.877
flat angles P-C4'-P energy: -51.775
tors. eta vs tors. theta energy: -89.250
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -1065.427633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.427633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.704650 (E_RNA)
where:
Base-Base interactions energy: -743.025
where: short stacking energy: -295.828
Base-Backbone interact. energy: -1.472
local terms energy: -323.206853
where:
bonds (distance) C4'-P energy: -55.875
bonds (distance) P-C4' energy: -57.881
flat angles C4'-P-C4' energy: -72.686
flat angles P-C4'-P energy: -56.287
tors. eta vs tors. theta energy: -80.478
Dist. restrs. and SS energy: 2.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -1026.151990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.151990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.021194 (E_RNA)
where:
Base-Base interactions energy: -725.770
where: short stacking energy: -282.023
Base-Backbone interact. energy: -1.153
local terms energy: -306.097842
where:
bonds (distance) C4'-P energy: -58.262
bonds (distance) P-C4' energy: -53.162
flat angles C4'-P-C4' energy: -66.789
flat angles P-C4'-P energy: -48.127
tors. eta vs tors. theta energy: -79.758
Dist. restrs. and SS energy: 6.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -1035.954094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.954094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.649132 (E_RNA)
where:
Base-Base interactions energy: -751.624
where: short stacking energy: -287.004
Base-Backbone interact. energy: 0.475
local terms energy: -286.500216
where:
bonds (distance) C4'-P energy: -45.350
bonds (distance) P-C4' energy: -55.423
flat angles C4'-P-C4' energy: -60.135
flat angles P-C4'-P energy: -42.275
tors. eta vs tors. theta energy: -83.318
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: 8
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -1308.771438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.771438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.251677 (E_RNA)
where:
Base-Base interactions energy: -922.324
where: short stacking energy: -375.429
Base-Backbone interact. energy: -1.117
local terms energy: -385.811167
where:
bonds (distance) C4'-P energy: -66.595
bonds (distance) P-C4' energy: -65.181
flat angles C4'-P-C4' energy: -81.873
flat angles P-C4'-P energy: -54.678
tors. eta vs tors. theta energy: -117.484
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -1281.791867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.791867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.638510 (E_RNA)
where:
Base-Base interactions energy: -895.834
where: short stacking energy: -373.930
Base-Backbone interact. energy: 0.013
local terms energy: -386.817751
where:
bonds (distance) C4'-P energy: -72.502
bonds (distance) P-C4' energy: -67.792
flat angles C4'-P-C4' energy: -72.883
flat angles P-C4'-P energy: -56.761
tors. eta vs tors. theta energy: -116.879
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: 3, replica: 6
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -1251.531259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.531259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.484938 (E_RNA)
where:
Base-Base interactions energy: -897.240
where: short stacking energy: -370.311
Base-Backbone interact. energy: -0.489
local terms energy: -354.755793
where:
bonds (distance) C4'-P energy: -56.890
bonds (distance) P-C4' energy: -56.521
flat angles C4'-P-C4' energy: -73.324
flat angles P-C4'-P energy: -53.502
tors. eta vs tors. theta energy: -114.520
Dist. restrs. and SS energy: 0.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -1222.228389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.228389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.080750 (E_RNA)
where:
Base-Base interactions energy: -875.226
where: short stacking energy: -363.225
Base-Backbone interact. energy: 1.123
local terms energy: -349.030619
where:
bonds (distance) C4'-P energy: -52.750
bonds (distance) P-C4' energy: -64.827
flat angles C4'-P-C4' energy: -73.270
flat angles P-C4'-P energy: -50.175
tors. eta vs tors. theta energy: -108.009
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -1194.880141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.880141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.573873 (E_RNA)
where:
Base-Base interactions energy: -846.261
where: short stacking energy: -340.541
Base-Backbone interact. energy: -0.556
local terms energy: -349.756693
where:
bonds (distance) C4'-P energy: -60.279
bonds (distance) P-C4' energy: -59.395
flat angles C4'-P-C4' energy: -72.875
flat angles P-C4'-P energy: -51.256
tors. eta vs tors. theta energy: -105.952
Dist. restrs. and SS energy: 1.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -1166.133897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.133897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.700218 (E_RNA)
where:
Base-Base interactions energy: -818.707
where: short stacking energy: -327.214
Base-Backbone interact. energy: -0.860
local terms energy: -347.132986
where:
bonds (distance) C4'-P energy: -64.238
bonds (distance) P-C4' energy: -69.456
flat angles C4'-P-C4' energy: -70.898
flat angles P-C4'-P energy: -36.056
tors. eta vs tors. theta energy: -106.486
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: 7, replica: 4
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -1088.091184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.091184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.279752 (E_RNA)
where:
Base-Base interactions energy: -764.877
where: short stacking energy: -318.680
Base-Backbone interact. energy: -0.743
local terms energy: -326.658839
where:
bonds (distance) C4'-P energy: -62.022
bonds (distance) P-C4' energy: -50.865
flat angles C4'-P-C4' energy: -68.974
flat angles P-C4'-P energy: -44.900
tors. eta vs tors. theta energy: -99.898
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: 8, replica: 3
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -1056.604826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.604826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.380550 (E_RNA)
where:
Base-Base interactions energy: -745.110
where: short stacking energy: -285.618
Base-Backbone interact. energy: 0.074
local terms energy: -314.344317
where:
bonds (distance) C4'-P energy: -59.801
bonds (distance) P-C4' energy: -55.911
flat angles C4'-P-C4' energy: -61.451
flat angles P-C4'-P energy: -45.752
tors. eta vs tors. theta energy: -91.430
Dist. restrs. and SS energy: 2.776 (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: 9
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -1038.864969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.864969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.185394 (E_RNA)
where:
Base-Base interactions energy: -730.583
where: short stacking energy: -283.740
Base-Backbone interact. energy: -1.675
local terms energy: -311.283431
where:
bonds (distance) C4'-P energy: -55.758
bonds (distance) P-C4' energy: -66.524
flat angles C4'-P-C4' energy: -59.854
flat angles P-C4'-P energy: -43.207
tors. eta vs tors. theta energy: -85.940
Dist. restrs. and SS energy: 4.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -1033.795121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.795121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.987378 (E_RNA)
where:
Base-Base interactions energy: -742.846
where: short stacking energy: -280.775
Base-Backbone interact. energy: -1.003
local terms energy: -293.644179
where:
bonds (distance) C4'-P energy: -45.182
bonds (distance) P-C4' energy: -52.534
flat angles C4'-P-C4' energy: -67.262
flat angles P-C4'-P energy: -46.145
tors. eta vs tors. theta energy: -82.521
Dist. restrs. and SS energy: 1.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.506 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -1291.588950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.588950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.675200 (E_RNA)
where:
Base-Base interactions energy: -920.478
where: short stacking energy: -367.339
Base-Backbone interact. energy: -0.760
local terms energy: -371.437836
where:
bonds (distance) C4'-P energy: -65.162
bonds (distance) P-C4' energy: -59.350
flat angles C4'-P-C4' energy: -76.379
flat angles P-C4'-P energy: -57.879
tors. eta vs tors. theta energy: -112.668
Dist. restrs. and SS energy: 1.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -1286.480313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.480313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.916595 (E_RNA)
where:
Base-Base interactions energy: -897.685
where: short stacking energy: -375.951
Base-Backbone interact. energy: -0.945
local terms energy: -389.287031
where:
bonds (distance) C4'-P energy: -67.219
bonds (distance) P-C4' energy: -70.668
flat angles C4'-P-C4' energy: -79.000
flat angles P-C4'-P energy: -51.129
tors. eta vs tors. theta energy: -121.271
Dist. restrs. and SS energy: 1.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -1255.072325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.072325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.746292 (E_RNA)
where:
Base-Base interactions energy: -884.859
where: short stacking energy: -364.412
Base-Backbone interact. energy: -0.639
local terms energy: -370.247579
where:
bonds (distance) C4'-P energy: -56.748
bonds (distance) P-C4' energy: -71.023
flat angles C4'-P-C4' energy: -74.219
flat angles P-C4'-P energy: -58.637
tors. eta vs tors. theta energy: -109.620
Dist. restrs. and SS energy: 0.674 (S_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: 388
Temperature: 1.050000
Total energy: -1240.773898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.773898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.387758 (E_RNA)
where:
Base-Base interactions energy: -888.217
where: short stacking energy: -379.019
Base-Backbone interact. energy: -1.014
local terms energy: -353.157337
where:
bonds (distance) C4'-P energy: -48.675
bonds (distance) P-C4' energy: -67.118
flat angles C4'-P-C4' energy: -73.765
flat angles P-C4'-P energy: -46.658
tors. eta vs tors. theta energy: -116.941
Dist. restrs. and SS energy: 1.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -1194.276220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.276220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.698777 (E_RNA)
where:
Base-Base interactions energy: -858.541
where: short stacking energy: -362.793
Base-Backbone interact. energy: -0.139
local terms energy: -337.018619
where:
bonds (distance) C4'-P energy: -55.177
bonds (distance) P-C4' energy: -53.869
flat angles C4'-P-C4' energy: -69.203
flat angles P-C4'-P energy: -47.679
tors. eta vs tors. theta energy: -111.090
Dist. restrs. and SS energy: 1.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -1138.853502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.853502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.742855 (E_RNA)
where:
Base-Base interactions energy: -811.412
where: short stacking energy: -329.226
Base-Backbone interact. energy: -0.627
local terms energy: -327.703255
where:
bonds (distance) C4'-P energy: -52.241
bonds (distance) P-C4' energy: -54.369
flat angles C4'-P-C4' energy: -70.265
flat angles P-C4'-P energy: -49.229
tors. eta vs tors. theta energy: -101.600
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: 7, replica: 3
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -1080.769161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.769161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.500367 (E_RNA)
where:
Base-Base interactions energy: -779.847
where: short stacking energy: -307.857
Base-Backbone interact. energy: -1.257
local terms energy: -301.395579
where:
bonds (distance) C4'-P energy: -52.912
bonds (distance) P-C4' energy: -61.845
flat angles C4'-P-C4' energy: -57.199
flat angles P-C4'-P energy: -41.517
tors. eta vs tors. theta energy: -87.923
Dist. restrs. and SS energy: 1.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -1068.220520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.220520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.676892 (E_RNA)
where:
Base-Base interactions energy: -758.957
where: short stacking energy: -292.063
Base-Backbone interact. energy: -0.857
local terms energy: -309.862667
where:
bonds (distance) C4'-P energy: -51.640
bonds (distance) P-C4' energy: -59.879
flat angles C4'-P-C4' energy: -67.174
flat angles P-C4'-P energy: -48.695
tors. eta vs tors. theta energy: -82.476
Dist. restrs. and SS energy: 1.456 (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: 5
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -1017.753295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.753295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.274444 (E_RNA)
where:
Base-Base interactions energy: -738.003
where: short stacking energy: -280.639
Base-Backbone interact. energy: -0.769
local terms energy: -282.446572
where:
bonds (distance) C4'-P energy: -46.622
bonds (distance) P-C4' energy: -54.356
flat angles C4'-P-C4' energy: -68.644
flat angles P-C4'-P energy: -35.290
tors. eta vs tors. theta energy: -77.535
Dist. restrs. and SS energy: 1.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.944 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -1016.016425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.016425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.128395 (E_RNA)
where:
Base-Base interactions energy: -743.259
where: short stacking energy: -292.422
Base-Backbone interact. energy: -1.200
local terms energy: -281.669895
where:
bonds (distance) C4'-P energy: -42.243
bonds (distance) P-C4' energy: -56.114
flat angles C4'-P-C4' energy: -62.940
flat angles P-C4'-P energy: -41.344
tors. eta vs tors. theta energy: -79.029
Dist. restrs. and SS energy: 10.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -1310.319272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.319272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.548483 (E_RNA)
where:
Base-Base interactions energy: -924.821
where: short stacking energy: -379.753
Base-Backbone interact. energy: 0.370
local terms energy: -386.097040
where:
bonds (distance) C4'-P energy: -53.530
bonds (distance) P-C4' energy: -69.273
flat angles C4'-P-C4' energy: -82.148
flat angles P-C4'-P energy: -64.290
tors. eta vs tors. theta energy: -116.856
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: 389
Temperature: 0.950000
Total energy: -1274.585423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.585423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.005189 (E_RNA)
where:
Base-Base interactions energy: -902.711
where: short stacking energy: -370.037
Base-Backbone interact. energy: -2.571
local terms energy: -370.723150
where:
bonds (distance) C4'-P energy: -60.442
bonds (distance) P-C4' energy: -66.675
flat angles C4'-P-C4' energy: -73.772
flat angles P-C4'-P energy: -56.858
tors. eta vs tors. theta energy: -112.976
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: 3, replica: 7
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -1251.600075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.600075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.824069 (E_RNA)
where:
Base-Base interactions energy: -887.496
where: short stacking energy: -362.864
Base-Backbone interact. energy: 1.119
local terms energy: -366.447333
where:
bonds (distance) C4'-P energy: -63.966
bonds (distance) P-C4' energy: -64.895
flat angles C4'-P-C4' energy: -75.199
flat angles P-C4'-P energy: -50.649
tors. eta vs tors. theta energy: -111.738
Dist. restrs. and SS energy: 1.224 (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: 6
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -1232.996218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.996218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.583243 (E_RNA)
where:
Base-Base interactions energy: -891.533
where: short stacking energy: -365.196
Base-Backbone interact. energy: 1.111
local terms energy: -343.160672
where:
bonds (distance) C4'-P energy: -51.366
bonds (distance) P-C4' energy: -61.624
flat angles C4'-P-C4' energy: -73.946
flat angles P-C4'-P energy: -47.455
tors. eta vs tors. theta energy: -108.769
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -1189.714107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.714107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.674173 (E_RNA)
where:
Base-Base interactions energy: -835.393
where: short stacking energy: -351.245
Base-Backbone interact. energy: -0.471
local terms energy: -356.809916
where:
bonds (distance) C4'-P energy: -55.375
bonds (distance) P-C4' energy: -71.339
flat angles C4'-P-C4' energy: -73.120
flat angles P-C4'-P energy: -51.304
tors. eta vs tors. theta energy: -105.673
Dist. restrs. and SS energy: 2.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -1112.867432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.867432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.715254 (E_RNA)
where:
Base-Base interactions energy: -803.817
where: short stacking energy: -317.259
Base-Backbone interact. energy: -0.981
local terms energy: -309.916757
where:
bonds (distance) C4'-P energy: -56.203
bonds (distance) P-C4' energy: -57.860
flat angles C4'-P-C4' energy: -58.056
flat angles P-C4'-P energy: -44.456
tors. eta vs tors. theta energy: -93.341
Dist. restrs. and SS energy: 1.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -1061.348478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.348478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.626442 (E_RNA)
where:
Base-Base interactions energy: -764.262
where: short stacking energy: -296.044
Base-Backbone interact. energy: 1.910
local terms energy: -300.274437
where:
bonds (distance) C4'-P energy: -47.367
bonds (distance) P-C4' energy: -60.639
flat angles C4'-P-C4' energy: -72.198
flat angles P-C4'-P energy: -39.772
tors. eta vs tors. theta energy: -80.298
Dist. restrs. and SS energy: 1.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -1075.937849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.937849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.007520 (E_RNA)
where:
Base-Base interactions energy: -785.180
where: short stacking energy: -305.683
Base-Backbone interact. energy: 3.306
local terms energy: -296.133572
where:
bonds (distance) C4'-P energy: -41.635
bonds (distance) P-C4' energy: -54.904
flat angles C4'-P-C4' energy: -64.774
flat angles P-C4'-P energy: -46.640
tors. eta vs tors. theta energy: -88.180
Dist. restrs. and SS energy: 2.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -1046.710235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.710235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.673756 (E_RNA)
where:
Base-Base interactions energy: -764.434
where: short stacking energy: -293.019
Base-Backbone interact. energy: 0.190
local terms energy: -284.429195
where:
bonds (distance) C4'-P energy: -49.797
bonds (distance) P-C4' energy: -56.736
flat angles C4'-P-C4' energy: -58.729
flat angles P-C4'-P energy: -34.766
tors. eta vs tors. theta energy: -84.402
Dist. restrs. and SS energy: 1.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -1012.309035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.309035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.351169 (E_RNA)
where:
Base-Base interactions energy: -726.089
where: short stacking energy: -287.065
Base-Backbone interact. energy: -0.867
local terms energy: -290.394870
where:
bonds (distance) C4'-P energy: -54.896
bonds (distance) P-C4' energy: -54.553
flat angles C4'-P-C4' energy: -59.637
flat angles P-C4'-P energy: -35.077
tors. eta vs tors. theta energy: -86.232
Dist. restrs. and SS energy: 5.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -1310.492195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.492195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.188272 (E_RNA)
where:
Base-Base interactions energy: -926.976
where: short stacking energy: -377.412
Base-Backbone interact. energy: -0.852
local terms energy: -385.426475
where:
bonds (distance) C4'-P energy: -67.107
bonds (distance) P-C4' energy: -66.125
flat angles C4'-P-C4' energy: -80.705
flat angles P-C4'-P energy: -53.977
tors. eta vs tors. theta energy: -117.513
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.066 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -1266.955308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.955308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.718668 (E_RNA)
where:
Base-Base interactions energy: -890.980
where: short stacking energy: -372.181
Base-Backbone interact. energy: -0.772
local terms energy: -375.966660
where:
bonds (distance) C4'-P energy: -58.105
bonds (distance) P-C4' energy: -72.951
flat angles C4'-P-C4' energy: -72.448
flat angles P-C4'-P energy: -56.145
tors. eta vs tors. theta energy: -116.319
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: 3, replica: 7
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -1249.818601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.818601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.806012 (E_RNA)
where:
Base-Base interactions energy: -874.713
where: short stacking energy: -357.785
Base-Backbone interact. energy: -1.299
local terms energy: -374.794558
where:
bonds (distance) C4'-P energy: -68.189
bonds (distance) P-C4' energy: -71.758
flat angles C4'-P-C4' energy: -73.920
flat angles P-C4'-P energy: -45.613
tors. eta vs tors. theta energy: -115.314
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: 4, replica: 6
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -1224.750782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.750782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.391629 (E_RNA)
where:
Base-Base interactions energy: -877.477
where: short stacking energy: -354.595
Base-Backbone interact. energy: -0.327
local terms energy: -348.587375
where:
bonds (distance) C4'-P energy: -59.011
bonds (distance) P-C4' energy: -65.866
flat angles C4'-P-C4' energy: -67.614
flat angles P-C4'-P energy: -51.050
tors. eta vs tors. theta energy: -105.046
Dist. restrs. and SS energy: 1.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -1196.511027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.511027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.355570 (E_RNA)
where:
Base-Base interactions energy: -865.057
where: short stacking energy: -347.018
Base-Backbone interact. energy: -1.501
local terms energy: -330.797349
where:
bonds (distance) C4'-P energy: -54.951
bonds (distance) P-C4' energy: -57.882
flat angles C4'-P-C4' energy: -68.389
flat angles P-C4'-P energy: -44.362
tors. eta vs tors. theta energy: -105.213
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -1120.978750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.978750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.134333 (E_RNA)
where:
Base-Base interactions energy: -801.550
where: short stacking energy: -325.355
Base-Backbone interact. energy: 2.863
local terms energy: -323.447465
where:
bonds (distance) C4'-P energy: -47.166
bonds (distance) P-C4' energy: -61.690
flat angles C4'-P-C4' energy: -70.772
flat angles P-C4'-P energy: -50.121
tors. eta vs tors. theta energy: -93.699
Dist. restrs. and SS energy: 1.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -1076.658742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.658742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.317275 (E_RNA)
where:
Base-Base interactions energy: -785.571
where: short stacking energy: -301.781
Base-Backbone interact. energy: -1.534
local terms energy: -297.212277
where:
bonds (distance) C4'-P energy: -49.464
bonds (distance) P-C4' energy: -55.704
flat angles C4'-P-C4' energy: -65.670
flat angles P-C4'-P energy: -38.341
tors. eta vs tors. theta energy: -88.032
Dist. restrs. and SS energy: 7.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -1051.305785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.305785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.796322 (E_RNA)
where:
Base-Base interactions energy: -749.109
where: short stacking energy: -290.794
Base-Backbone interact. energy: -1.011
local terms energy: -302.676106
where:
bonds (distance) C4'-P energy: -44.104
bonds (distance) P-C4' energy: -64.217
flat angles C4'-P-C4' energy: -62.425
flat angles P-C4'-P energy: -48.776
tors. eta vs tors. theta energy: -83.154
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: 9
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -1094.672813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.672813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.127930 (E_RNA)
where:
Base-Base interactions energy: -789.293
where: short stacking energy: -330.491
Base-Backbone interact. energy: -0.140
local terms energy: -308.264559
where:
bonds (distance) C4'-P energy: -54.100
bonds (distance) P-C4' energy: -59.404
flat angles C4'-P-C4' energy: -66.574
flat angles P-C4'-P energy: -33.546
tors. eta vs tors. theta energy: -94.641
Dist. restrs. and SS energy: 1.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.570 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -1008.930116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.930116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.189635 (E_RNA)
where:
Base-Base interactions energy: -739.547
where: short stacking energy: -304.220
Base-Backbone interact. energy: -1.806
local terms energy: -268.837193
where:
bonds (distance) C4'-P energy: -39.265
bonds (distance) P-C4' energy: -35.994
flat angles C4'-P-C4' energy: -62.568
flat angles P-C4'-P energy: -41.629
tors. eta vs tors. theta energy: -89.383
Dist. restrs. and SS energy: 1.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -1312.851866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.851866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.376437 (E_RNA)
where:
Base-Base interactions energy: -934.068
where: short stacking energy: -388.109
Base-Backbone interact. energy: -0.124
local terms energy: -379.184050
where:
bonds (distance) C4'-P energy: -69.393
bonds (distance) P-C4' energy: -62.893
flat angles C4'-P-C4' energy: -78.123
flat angles P-C4'-P energy: -50.781
tors. eta vs tors. theta energy: -117.994
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: 2, replica: 7
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -1277.873836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.873836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.556959 (E_RNA)
where:
Base-Base interactions energy: -907.530
where: short stacking energy: -371.993
Base-Backbone interact. energy: -0.772
local terms energy: -370.254105
where:
bonds (distance) C4'-P energy: -61.361
bonds (distance) P-C4' energy: -65.467
flat angles C4'-P-C4' energy: -80.487
flat angles P-C4'-P energy: -47.629
tors. eta vs tors. theta energy: -115.310
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: 3, replica: 2
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -1263.278881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.278881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.949459 (E_RNA)
where:
Base-Base interactions energy: -888.999
where: short stacking energy: -366.621
Base-Backbone interact. energy: -1.071
local terms energy: -373.879701
where:
bonds (distance) C4'-P energy: -52.307
bonds (distance) P-C4' energy: -70.760
flat angles C4'-P-C4' energy: -75.005
flat angles P-C4'-P energy: -57.199
tors. eta vs tors. theta energy: -118.608
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -1208.038417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.038417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.099026 (E_RNA)
where:
Base-Base interactions energy: -852.805
where: short stacking energy: -352.561
Base-Backbone interact. energy: -1.759
local terms energy: -354.535705
where:
bonds (distance) C4'-P energy: -52.570
bonds (distance) P-C4' energy: -62.949
flat angles C4'-P-C4' energy: -77.245
flat angles P-C4'-P energy: -54.289
tors. eta vs tors. theta energy: -107.482
Dist. restrs. and SS energy: 1.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -1179.492282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.492282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.421330 (E_RNA)
where:
Base-Base interactions energy: -828.642
where: short stacking energy: -344.432
Base-Backbone interact. energy: -2.098
local terms energy: -349.681156
where:
bonds (distance) C4'-P energy: -50.896
bonds (distance) P-C4' energy: -65.205
flat angles C4'-P-C4' energy: -79.265
flat angles P-C4'-P energy: -52.866
tors. eta vs tors. theta energy: -101.450
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: 6, replica: 1
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -1136.213886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.213886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.241730 (E_RNA)
where:
Base-Base interactions energy: -819.856
where: short stacking energy: -325.023
Base-Backbone interact. energy: -0.380
local terms energy: -317.006627
where:
bonds (distance) C4'-P energy: -58.666
bonds (distance) P-C4' energy: -55.842
flat angles C4'-P-C4' energy: -62.868
flat angles P-C4'-P energy: -47.825
tors. eta vs tors. theta energy: -91.806
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: 7, replica: 3
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -1081.457637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.457637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.505370 (E_RNA)
where:
Base-Base interactions energy: -772.848
where: short stacking energy: -318.020
Base-Backbone interact. energy: 2.613
local terms energy: -315.270133
where:
bonds (distance) C4'-P energy: -55.971
bonds (distance) P-C4' energy: -50.393
flat angles C4'-P-C4' energy: -72.681
flat angles P-C4'-P energy: -34.049
tors. eta vs tors. theta energy: -102.176
Dist. restrs. and SS energy: 4.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -1074.183052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.183052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.943882 (E_RNA)
where:
Base-Base interactions energy: -766.813
where: short stacking energy: -299.594
Base-Backbone interact. energy: -0.121
local terms energy: -310.009457
where:
bonds (distance) C4'-P energy: -53.277
bonds (distance) P-C4' energy: -52.905
flat angles C4'-P-C4' energy: -69.764
flat angles P-C4'-P energy: -42.820
tors. eta vs tors. theta energy: -91.244
Dist. restrs. and SS energy: 2.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -1069.683124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.683124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.086884 (E_RNA)
where:
Base-Base interactions energy: -758.079
where: short stacking energy: -301.065
Base-Backbone interact. energy: -1.787
local terms energy: -311.220525
where:
bonds (distance) C4'-P energy: -53.651
bonds (distance) P-C4' energy: -63.235
flat angles C4'-P-C4' energy: -63.766
flat angles P-C4'-P energy: -45.959
tors. eta vs tors. theta energy: -84.609
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: 5
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -1025.963802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.963802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.864172 (E_RNA)
where:
Base-Base interactions energy: -745.540
where: short stacking energy: -280.493
Base-Backbone interact. energy: -0.534
local terms energy: -282.789665
where:
bonds (distance) C4'-P energy: -38.508
bonds (distance) P-C4' energy: -54.923
flat angles C4'-P-C4' energy: -57.224
flat angles P-C4'-P energy: -41.106
tors. eta vs tors. theta energy: -91.028
Dist. restrs. and SS energy: 2.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -1316.519201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.519201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.165579 (E_RNA)
where:
Base-Base interactions energy: -927.397
where: short stacking energy: -388.459
Base-Backbone interact. energy: -1.044
local terms energy: -388.724235
where:
bonds (distance) C4'-P energy: -72.166
bonds (distance) P-C4' energy: -67.943
flat angles C4'-P-C4' energy: -74.719
flat angles P-C4'-P energy: -53.873
tors. eta vs tors. theta energy: -120.024
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: 2, replica: 7
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -1274.379104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.379104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.164520 (E_RNA)
where:
Base-Base interactions energy: -902.292
where: short stacking energy: -377.481
Base-Backbone interact. energy: -0.444
local terms energy: -372.428056
where:
bonds (distance) C4'-P energy: -57.188
bonds (distance) P-C4' energy: -67.112
flat angles C4'-P-C4' energy: -69.610
flat angles P-C4'-P energy: -55.044
tors. eta vs tors. theta energy: -123.474
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: 3, replica: 2
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -1259.109848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.109848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.586577 (E_RNA)
where:
Base-Base interactions energy: -899.229
where: short stacking energy: -365.202
Base-Backbone interact. energy: -1.103
local terms energy: -359.254676
where:
bonds (distance) C4'-P energy: -64.021
bonds (distance) P-C4' energy: -64.271
flat angles C4'-P-C4' energy: -71.041
flat angles P-C4'-P energy: -49.908
tors. eta vs tors. theta energy: -110.014
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: 4, replica: 6
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -1218.877070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.877070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.372680 (E_RNA)
where:
Base-Base interactions energy: -873.631
where: short stacking energy: -372.894
Base-Backbone interact. energy: 0.957
local terms energy: -347.698796
where:
bonds (distance) C4'-P energy: -54.672
bonds (distance) P-C4' energy: -67.069
flat angles C4'-P-C4' energy: -74.313
flat angles P-C4'-P energy: -47.894
tors. eta vs tors. theta energy: -103.751
Dist. restrs. and SS energy: 1.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -1203.692450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.692450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.504107 (E_RNA)
where:
Base-Base interactions energy: -850.459
where: short stacking energy: -339.473
Base-Backbone interact. energy: -1.041
local terms energy: -353.003920
where:
bonds (distance) C4'-P energy: -58.998
bonds (distance) P-C4' energy: -67.859
flat angles C4'-P-C4' energy: -67.714
flat angles P-C4'-P energy: -48.977
tors. eta vs tors. theta energy: -109.456
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: 1
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -1113.263676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.263676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.384906 (E_RNA)
where:
Base-Base interactions energy: -793.658
where: short stacking energy: -311.248
Base-Backbone interact. energy: 0.316
local terms energy: -321.042403
where:
bonds (distance) C4'-P energy: -51.813
bonds (distance) P-C4' energy: -60.162
flat angles C4'-P-C4' energy: -71.361
flat angles P-C4'-P energy: -46.224
tors. eta vs tors. theta energy: -91.482
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: 7, replica: 9
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -1122.072111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.072111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.293486 (E_RNA)
where:
Base-Base interactions energy: -799.142
where: short stacking energy: -327.318
Base-Backbone interact. energy: -0.376
local terms energy: -323.774881
where:
bonds (distance) C4'-P energy: -47.559
bonds (distance) P-C4' energy: -64.254
flat angles C4'-P-C4' energy: -60.958
flat angles P-C4'-P energy: -45.235
tors. eta vs tors. theta energy: -105.770
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: 392
Temperature: 1.250000
Total energy: -1057.016988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.016988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.284083 (E_RNA)
where:
Base-Base interactions energy: -763.699
where: short stacking energy: -296.980
Base-Backbone interact. energy: 3.351
local terms energy: -302.936491
where:
bonds (distance) C4'-P energy: -56.320
bonds (distance) P-C4' energy: -56.700
flat angles C4'-P-C4' energy: -66.816
flat angles P-C4'-P energy: -44.268
tors. eta vs tors. theta energy: -78.832
Dist. restrs. and SS energy: 6.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -1065.949586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.949586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.591911 (E_RNA)
where:
Base-Base interactions energy: -782.625
where: short stacking energy: -304.260
Base-Backbone interact. energy: -0.470
local terms energy: -283.497288
where:
bonds (distance) C4'-P energy: -50.949
bonds (distance) P-C4' energy: -48.209
flat angles C4'-P-C4' energy: -61.105
flat angles P-C4'-P energy: -35.316
tors. eta vs tors. theta energy: -87.918
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: 10, replica: 5
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -1014.464330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.464330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.248314 (E_RNA)
where:
Base-Base interactions energy: -730.535
where: short stacking energy: -282.708
Base-Backbone interact. energy: -0.023
local terms energy: -288.690391
where:
bonds (distance) C4'-P energy: -44.719
bonds (distance) P-C4' energy: -55.071
flat angles C4'-P-C4' energy: -61.585
flat angles P-C4'-P energy: -45.937
tors. eta vs tors. theta energy: -81.379
Dist. restrs. and SS energy: 4.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -1314.365668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.365668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.140250 (E_RNA)
where:
Base-Base interactions energy: -911.282
where: short stacking energy: -383.990
Base-Backbone interact. energy: -1.044
local terms energy: -402.814250
where:
bonds (distance) C4'-P energy: -71.142
bonds (distance) P-C4' energy: -74.070
flat angles C4'-P-C4' energy: -83.047
flat angles P-C4'-P energy: -56.820
tors. eta vs tors. theta energy: -117.735
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: 2, replica: 7
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -1263.992594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.992594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.636433 (E_RNA)
where:
Base-Base interactions energy: -868.483
where: short stacking energy: -362.972
Base-Backbone interact. energy: -0.629
local terms energy: -395.525250
where:
bonds (distance) C4'-P energy: -66.942
bonds (distance) P-C4' energy: -70.573
flat angles C4'-P-C4' energy: -80.053
flat angles P-C4'-P energy: -61.222
tors. eta vs tors. theta energy: -116.735
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: 3, replica: 2
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -1243.541111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.541111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.426168 (E_RNA)
where:
Base-Base interactions energy: -865.665
where: short stacking energy: -356.159
Base-Backbone interact. energy: -0.708
local terms energy: -378.052942
where:
bonds (distance) C4'-P energy: -65.645
bonds (distance) P-C4' energy: -64.982
flat angles C4'-P-C4' energy: -77.128
flat angles P-C4'-P energy: -64.637
tors. eta vs tors. theta energy: -105.660
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: 4, replica: 6
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -1227.693877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.693877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.171308 (E_RNA)
where:
Base-Base interactions energy: -867.230
where: short stacking energy: -355.100
Base-Backbone interact. energy: -1.395
local terms energy: -361.546579
where:
bonds (distance) C4'-P energy: -63.601
bonds (distance) P-C4' energy: -73.770
flat angles C4'-P-C4' energy: -68.122
flat angles P-C4'-P energy: -45.431
tors. eta vs tors. theta energy: -110.623
Dist. restrs. and SS energy: 2.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -1205.812797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.812797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.515913 (E_RNA)
where:
Base-Base interactions energy: -860.041
where: short stacking energy: -352.491
Base-Backbone interact. energy: -0.240
local terms energy: -346.234910
where:
bonds (distance) C4'-P energy: -52.836
bonds (distance) P-C4' energy: -59.787
flat angles C4'-P-C4' energy: -71.296
flat angles P-C4'-P energy: -51.217
tors. eta vs tors. theta energy: -111.098
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: 393
Temperature: 1.150000
Total energy: -1138.156702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.156702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.110534 (E_RNA)
where:
Base-Base interactions energy: -803.903
where: short stacking energy: -336.345
Base-Backbone interact. energy: -0.849
local terms energy: -334.358347
where:
bonds (distance) C4'-P energy: -53.607
bonds (distance) P-C4' energy: -63.743
flat angles C4'-P-C4' energy: -70.607
flat angles P-C4'-P energy: -45.126
tors. eta vs tors. theta energy: -101.276
Dist. restrs. and SS energy: 0.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -1063.909617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.909617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.753138 (E_RNA)
where:
Base-Base interactions energy: -765.983
where: short stacking energy: -313.453
Base-Backbone interact. energy: -0.131
local terms energy: -307.638645
where:
bonds (distance) C4'-P energy: -57.182
bonds (distance) P-C4' energy: -51.670
flat angles C4'-P-C4' energy: -63.419
flat angles P-C4'-P energy: -44.261
tors. eta vs tors. theta energy: -91.107
Dist. restrs. and SS energy: 9.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -1078.346256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.346256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.844916 (E_RNA)
where:
Base-Base interactions energy: -766.476
where: short stacking energy: -312.143
Base-Backbone interact. energy: -0.617
local terms energy: -312.752126
where:
bonds (distance) C4'-P energy: -50.527
bonds (distance) P-C4' energy: -57.369
flat angles C4'-P-C4' energy: -67.487
flat angles P-C4'-P energy: -36.362
tors. eta vs tors. theta energy: -101.007
Dist. restrs. and SS energy: 1.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -996.556000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.556000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.534417 (E_RNA)
where:
Base-Base interactions energy: -721.390
where: short stacking energy: -280.634
Base-Backbone interact. energy: 0.155
local terms energy: -278.298707
where:
bonds (distance) C4'-P energy: -56.186
bonds (distance) P-C4' energy: -39.615
flat angles C4'-P-C4' energy: -69.947
flat angles P-C4'-P energy: -40.555
tors. eta vs tors. theta energy: -71.996
Dist. restrs. and SS energy: 2.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -1008.715967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.715967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.734155 (E_RNA)
where:
Base-Base interactions energy: -724.629
where: short stacking energy: -273.063
Base-Backbone interact. energy: -0.545
local terms energy: -286.560016
where:
bonds (distance) C4'-P energy: -49.573
bonds (distance) P-C4' energy: -55.512
flat angles C4'-P-C4' energy: -62.276
flat angles P-C4'-P energy: -38.027
tors. eta vs tors. theta energy: -81.172
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: 1, replica: 8
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -1305.268966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.268966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.717219 (E_RNA)
where:
Base-Base interactions energy: -919.847
where: short stacking energy: -383.050
Base-Backbone interact. energy: -0.211
local terms energy: -385.658447
where:
bonds (distance) C4'-P energy: -72.461
bonds (distance) P-C4' energy: -62.440
flat angles C4'-P-C4' energy: -74.416
flat angles P-C4'-P energy: -54.469
tors. eta vs tors. theta energy: -121.872
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: 2, replica: 7
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -1256.584023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.584023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.904109 (E_RNA)
where:
Base-Base interactions energy: -877.400
where: short stacking energy: -368.221
Base-Backbone interact. energy: -0.821
local terms energy: -379.682765
where:
bonds (distance) C4'-P energy: -63.751
bonds (distance) P-C4' energy: -67.472
flat angles C4'-P-C4' energy: -79.502
flat angles P-C4'-P energy: -58.221
tors. eta vs tors. theta energy: -110.738
Dist. restrs. and SS energy: 1.320 (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: 394
Temperature: 1.000000
Total energy: -1260.833840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.833840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.490635 (E_RNA)
where:
Base-Base interactions energy: -896.207
where: short stacking energy: -371.746
Base-Backbone interact. energy: 0.082
local terms energy: -365.366045
where:
bonds (distance) C4'-P energy: -71.051
bonds (distance) P-C4' energy: -63.567
flat angles C4'-P-C4' energy: -64.607
flat angles P-C4'-P energy: -55.652
tors. eta vs tors. theta energy: -110.489
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: 4, replica: 6
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -1234.424487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.424487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.116326 (E_RNA)
where:
Base-Base interactions energy: -875.550
where: short stacking energy: -354.864
Base-Backbone interact. energy: -0.959
local terms energy: -358.607173
where:
bonds (distance) C4'-P energy: -57.256
bonds (distance) P-C4' energy: -71.312
flat angles C4'-P-C4' energy: -79.181
flat angles P-C4'-P energy: -45.961
tors. eta vs tors. theta energy: -104.898
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: 5, replica: 10
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -1195.575166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.575166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.178304 (E_RNA)
where:
Base-Base interactions energy: -864.090
where: short stacking energy: -348.521
Base-Backbone interact. energy: -2.168
local terms energy: -329.919350
where:
bonds (distance) C4'-P energy: -60.462
bonds (distance) P-C4' energy: -53.365
flat angles C4'-P-C4' energy: -68.855
flat angles P-C4'-P energy: -41.274
tors. eta vs tors. theta energy: -105.963
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: 6, replica: 9
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -1138.332481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.332481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.200812 (E_RNA)
where:
Base-Base interactions energy: -804.117
where: short stacking energy: -316.981
Base-Backbone interact. energy: -0.985
local terms energy: -336.098456
where:
bonds (distance) C4'-P energy: -68.533
bonds (distance) P-C4' energy: -56.923
flat angles C4'-P-C4' energy: -69.698
flat angles P-C4'-P energy: -42.282
tors. eta vs tors. theta energy: -98.661
Dist. restrs. and SS energy: 2.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -1112.963869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.963869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.121495 (E_RNA)
where:
Base-Base interactions energy: -795.538
where: short stacking energy: -310.342
Base-Backbone interact. energy: -0.978
local terms energy: -317.605223
where:
bonds (distance) C4'-P energy: -54.914
bonds (distance) P-C4' energy: -60.575
flat angles C4'-P-C4' energy: -61.630
flat angles P-C4'-P energy: -49.412
tors. eta vs tors. theta energy: -91.074
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: 1
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -1045.508388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.508388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.189161 (E_RNA)
where:
Base-Base interactions energy: -767.804
where: short stacking energy: -300.365
Base-Backbone interact. energy: -0.142
local terms energy: -280.243387
where:
bonds (distance) C4'-P energy: -49.362
bonds (distance) P-C4' energy: -54.676
flat angles C4'-P-C4' energy: -51.475
flat angles P-C4'-P energy: -47.672
tors. eta vs tors. theta energy: -77.058
Dist. restrs. and SS energy: 2.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -1037.343071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.343071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.890349 (E_RNA)
where:
Base-Base interactions energy: -734.133
where: short stacking energy: -295.655
Base-Backbone interact. energy: 0.397
local terms energy: -305.154310
where:
bonds (distance) C4'-P energy: -49.102
bonds (distance) P-C4' energy: -55.034
flat angles C4'-P-C4' energy: -63.423
flat angles P-C4'-P energy: -49.547
tors. eta vs tors. theta energy: -88.048
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: 5
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -985.778968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.778968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.797630 (E_RNA)
where:
Base-Base interactions energy: -718.459
where: short stacking energy: -281.598
Base-Backbone interact. energy: -0.697
local terms energy: -271.642006
where:
bonds (distance) C4'-P energy: -52.128
bonds (distance) P-C4' energy: -54.666
flat angles C4'-P-C4' energy: -60.760
flat angles P-C4'-P energy: -30.613
tors. eta vs tors. theta energy: -73.476
Dist. restrs. and SS energy: 5.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -1298.522540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.522540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.398890 (E_RNA)
where:
Base-Base interactions energy: -924.369
where: short stacking energy: -386.635
Base-Backbone interact. energy: -0.515
local terms energy: -374.514630
where:
bonds (distance) C4'-P energy: -65.205
bonds (distance) P-C4' energy: -67.055
flat angles C4'-P-C4' energy: -74.241
flat angles P-C4'-P energy: -53.298
tors. eta vs tors. theta energy: -114.715
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: 2, replica: 7
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -1288.444693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.444693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.227897 (E_RNA)
where:
Base-Base interactions energy: -905.700
where: short stacking energy: -373.348
Base-Backbone interact. energy: -0.487
local terms energy: -383.041140
where:
bonds (distance) C4'-P energy: -70.997
bonds (distance) P-C4' energy: -61.979
flat angles C4'-P-C4' energy: -76.275
flat angles P-C4'-P energy: -54.262
tors. eta vs tors. theta energy: -119.528
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -1252.586033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.586033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.740276 (E_RNA)
where:
Base-Base interactions energy: -889.285
where: short stacking energy: -370.342
Base-Backbone interact. energy: -0.593
local terms energy: -363.862285
where:
bonds (distance) C4'-P energy: -63.047
bonds (distance) P-C4' energy: -70.129
flat angles C4'-P-C4' energy: -69.411
flat angles P-C4'-P energy: -53.760
tors. eta vs tors. theta energy: -107.516
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: 4, replica: 6
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -1234.975950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.975950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.662346 (E_RNA)
where:
Base-Base interactions energy: -877.013
where: short stacking energy: -357.683
Base-Backbone interact. energy: -0.945
local terms energy: -357.703509
where:
bonds (distance) C4'-P energy: -60.822
bonds (distance) P-C4' energy: -63.684
flat angles C4'-P-C4' energy: -79.365
flat angles P-C4'-P energy: -48.861
tors. eta vs tors. theta energy: -104.971
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: 5, replica: 10
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -1159.767124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.767124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.462406 (E_RNA)
where:
Base-Base interactions energy: -822.691
where: short stacking energy: -335.555
Base-Backbone interact. energy: -0.296
local terms energy: -337.475276
where:
bonds (distance) C4'-P energy: -64.326
bonds (distance) P-C4' energy: -56.290
flat angles C4'-P-C4' energy: -65.256
flat angles P-C4'-P energy: -50.690
tors. eta vs tors. theta energy: -100.914
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: 395
Temperature: 1.150000
Total energy: -1158.084533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.084533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.795146 (E_RNA)
where:
Base-Base interactions energy: -821.844
where: short stacking energy: -327.790
Base-Backbone interact. energy: 1.284
local terms energy: -338.235031
where:
bonds (distance) C4'-P energy: -46.272
bonds (distance) P-C4' energy: -64.778
flat angles C4'-P-C4' energy: -65.340
flat angles P-C4'-P energy: -54.620
tors. eta vs tors. theta energy: -107.225
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: 7, replica: 9
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -1098.360643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.360643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.266923 (E_RNA)
where:
Base-Base interactions energy: -794.613
where: short stacking energy: -307.356
Base-Backbone interact. energy: -0.221
local terms energy: -304.433428
where:
bonds (distance) C4'-P energy: -52.561
bonds (distance) P-C4' energy: -54.492
flat angles C4'-P-C4' energy: -63.777
flat angles P-C4'-P energy: -45.073
tors. eta vs tors. theta energy: -88.531
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: 8, replica: 3
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -1075.652826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.652826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.932549 (E_RNA)
where:
Base-Base interactions energy: -780.876
where: short stacking energy: -311.660
Base-Backbone interact. energy: 0.481
local terms energy: -297.537311
where:
bonds (distance) C4'-P energy: -43.901
bonds (distance) P-C4' energy: -57.764
flat angles C4'-P-C4' energy: -71.365
flat angles P-C4'-P energy: -34.522
tors. eta vs tors. theta energy: -89.987
Dist. restrs. and SS energy: 2.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -1005.126222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.126222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.683943 (E_RNA)
where:
Base-Base interactions energy: -734.709
where: short stacking energy: -289.606
Base-Backbone interact. energy: -0.879
local terms energy: -273.096394
where:
bonds (distance) C4'-P energy: -45.389
bonds (distance) P-C4' energy: -45.168
flat angles C4'-P-C4' energy: -64.378
flat angles P-C4'-P energy: -38.488
tors. eta vs tors. theta energy: -79.674
Dist. restrs. and SS energy: 3.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -944.663108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.663108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.658675 (E_RNA)
where:
Base-Base interactions energy: -688.573
where: short stacking energy: -273.019
Base-Backbone interact. energy: -1.003
local terms energy: -259.082353
where:
bonds (distance) C4'-P energy: -47.702
bonds (distance) P-C4' energy: -50.678
flat angles C4'-P-C4' energy: -48.251
flat angles P-C4'-P energy: -38.111
tors. eta vs tors. theta energy: -74.341
Dist. restrs. and SS energy: 3.996 (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: 8
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -1330.371638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.371638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.137956 (E_RNA)
where:
Base-Base interactions energy: -929.327
where: short stacking energy: -390.528
Base-Backbone interact. energy: -0.650
local terms energy: -401.160738
where:
bonds (distance) C4'-P energy: -66.768
bonds (distance) P-C4' energy: -70.847
flat angles C4'-P-C4' energy: -82.029
flat angles P-C4'-P energy: -64.418
tors. eta vs tors. theta energy: -117.100
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: 2, replica: 7
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -1284.482514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.482514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.728508 (E_RNA)
where:
Base-Base interactions energy: -892.618
where: short stacking energy: -371.925
Base-Backbone interact. energy: -0.517
local terms energy: -392.593799
where:
bonds (distance) C4'-P energy: -67.011
bonds (distance) P-C4' energy: -70.841
flat angles C4'-P-C4' energy: -79.124
flat angles P-C4'-P energy: -56.112
tors. eta vs tors. theta energy: -119.506
Dist. restrs. and SS energy: 1.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -1249.585885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.585885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.662706 (E_RNA)
where:
Base-Base interactions energy: -896.320
where: short stacking energy: -373.062
Base-Backbone interact. energy: -1.924
local terms energy: -352.418289
where:
bonds (distance) C4'-P energy: -47.289
bonds (distance) P-C4' energy: -65.432
flat angles C4'-P-C4' energy: -72.168
flat angles P-C4'-P energy: -58.161
tors. eta vs tors. theta energy: -109.368
Dist. restrs. and SS energy: 1.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -1236.125411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.125411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.137710 (E_RNA)
where:
Base-Base interactions energy: -871.302
where: short stacking energy: -357.501
Base-Backbone interact. energy: -0.540
local terms energy: -365.295920
where:
bonds (distance) C4'-P energy: -61.286
bonds (distance) P-C4' energy: -62.315
flat angles C4'-P-C4' energy: -79.568
flat angles P-C4'-P energy: -43.535
tors. eta vs tors. theta energy: -118.592
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: 5, replica: 10
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -1180.558251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.558251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.967816 (E_RNA)
where:
Base-Base interactions energy: -845.364
where: short stacking energy: -340.625
Base-Backbone interact. energy: -1.257
local terms energy: -335.346973
where:
bonds (distance) C4'-P energy: -55.513
bonds (distance) P-C4' energy: -66.073
flat angles C4'-P-C4' energy: -60.700
flat angles P-C4'-P energy: -43.780
tors. eta vs tors. theta energy: -109.280
Dist. restrs. and SS energy: 1.410 (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: 4
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -1160.373989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.373989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.187887 (E_RNA)
where:
Base-Base interactions energy: -829.385
where: short stacking energy: -335.269
Base-Backbone interact. energy: -0.474
local terms energy: -331.328816
where:
bonds (distance) C4'-P energy: -60.872
bonds (distance) P-C4' energy: -66.138
flat angles C4'-P-C4' energy: -64.354
flat angles P-C4'-P energy: -37.714
tors. eta vs tors. theta energy: -102.250
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -1131.213402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.213402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.290654 (E_RNA)
where:
Base-Base interactions energy: -796.432
where: short stacking energy: -327.151
Base-Backbone interact. energy: -0.201
local terms energy: -335.657841
where:
bonds (distance) C4'-P energy: -63.946
bonds (distance) P-C4' energy: -59.537
flat angles C4'-P-C4' energy: -67.727
flat angles P-C4'-P energy: -47.766
tors. eta vs tors. theta energy: -96.682
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: 8, replica: 3
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -1078.717715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.717715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.004995 (E_RNA)
where:
Base-Base interactions energy: -775.457
where: short stacking energy: -302.225
Base-Backbone interact. energy: 0.083
local terms energy: -304.630998
where:
bonds (distance) C4'-P energy: -55.761
bonds (distance) P-C4' energy: -44.596
flat angles C4'-P-C4' energy: -70.943
flat angles P-C4'-P energy: -51.299
tors. eta vs tors. theta energy: -82.032
Dist. restrs. and SS energy: 1.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -995.913387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.913387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.136676 (E_RNA)
where:
Base-Base interactions energy: -709.819
where: short stacking energy: -280.782
Base-Backbone interact. energy: 1.968
local terms energy: -295.286043
where:
bonds (distance) C4'-P energy: -49.543
bonds (distance) P-C4' energy: -64.872
flat angles C4'-P-C4' energy: -58.311
flat angles P-C4'-P energy: -44.363
tors. eta vs tors. theta energy: -78.198
Dist. restrs. and SS energy: 7.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -989.550549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.550549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.744148 (E_RNA)
where:
Base-Base interactions energy: -732.661
where: short stacking energy: -294.430
Base-Backbone interact. energy: -0.828
local terms energy: -259.254621
where:
bonds (distance) C4'-P energy: -54.450
bonds (distance) P-C4' energy: -32.531
flat angles C4'-P-C4' energy: -62.413
flat angles P-C4'-P energy: -34.698
tors. eta vs tors. theta energy: -75.162
Dist. restrs. and SS energy: 3.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -1314.152957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.152957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.461024 (E_RNA)
where:
Base-Base interactions energy: -919.647
where: short stacking energy: -390.635
Base-Backbone interact. energy: -0.381
local terms energy: -394.433072
where:
bonds (distance) C4'-P energy: -66.404
bonds (distance) P-C4' energy: -69.952
flat angles C4'-P-C4' energy: -84.478
flat angles P-C4'-P energy: -57.317
tors. eta vs tors. theta energy: -116.281
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: 7
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -1287.378348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.378348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.745748 (E_RNA)
where:
Base-Base interactions energy: -901.174
where: short stacking energy: -373.294
Base-Backbone interact. energy: -0.370
local terms energy: -387.202075
where:
bonds (distance) C4'-P energy: -60.077
bonds (distance) P-C4' energy: -73.810
flat angles C4'-P-C4' energy: -75.621
flat angles P-C4'-P energy: -59.006
tors. eta vs tors. theta energy: -118.688
Dist. restrs. and SS energy: 1.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -1249.415262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.415262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.556311 (E_RNA)
where:
Base-Base interactions energy: -876.643
where: short stacking energy: -359.675
Base-Backbone interact. energy: -1.009
local terms energy: -372.904540
where:
bonds (distance) C4'-P energy: -69.213
bonds (distance) P-C4' energy: -65.442
flat angles C4'-P-C4' energy: -75.409
flat angles P-C4'-P energy: -47.362
tors. eta vs tors. theta energy: -115.480
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: 4, replica: 2
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -1246.953020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.953020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.835362 (E_RNA)
where:
Base-Base interactions energy: -903.320
where: short stacking energy: -366.952
Base-Backbone interact. energy: -0.742
local terms energy: -344.772632
where:
bonds (distance) C4'-P energy: -57.586
bonds (distance) P-C4' energy: -62.949
flat angles C4'-P-C4' energy: -60.281
flat angles P-C4'-P energy: -53.916
tors. eta vs tors. theta energy: -110.042
Dist. restrs. and SS energy: 1.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -1155.657278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.657278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.190360 (E_RNA)
where:
Base-Base interactions energy: -824.566
where: short stacking energy: -335.472
Base-Backbone interact. energy: 1.884
local terms energy: -333.507782
where:
bonds (distance) C4'-P energy: -51.027
bonds (distance) P-C4' energy: -65.345
flat angles C4'-P-C4' energy: -65.795
flat angles P-C4'-P energy: -53.125
tors. eta vs tors. theta energy: -98.215
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: 6, replica: 4
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -1166.502068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.502068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.767015 (E_RNA)
where:
Base-Base interactions energy: -846.197
where: short stacking energy: -336.536
Base-Backbone interact. energy: -0.769
local terms energy: -321.801842
where:
bonds (distance) C4'-P energy: -47.937
bonds (distance) P-C4' energy: -75.529
flat angles C4'-P-C4' energy: -63.179
flat angles P-C4'-P energy: -33.242
tors. eta vs tors. theta energy: -101.915
Dist. restrs. and SS energy: 2.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -1129.412674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.412674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.118309 (E_RNA)
where:
Base-Base interactions energy: -808.098
where: short stacking energy: -324.304
Base-Backbone interact. energy: -0.966
local terms energy: -322.054424
where:
bonds (distance) C4'-P energy: -44.279
bonds (distance) P-C4' energy: -56.771
flat angles C4'-P-C4' energy: -75.859
flat angles P-C4'-P energy: -45.531
tors. eta vs tors. theta energy: -99.615
Dist. restrs. and SS energy: 1.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -1078.085721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.085721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.590624 (E_RNA)
where:
Base-Base interactions energy: -760.509
where: short stacking energy: -299.801
Base-Backbone interact. energy: -1.180
local terms energy: -317.901875
where:
bonds (distance) C4'-P energy: -53.766
bonds (distance) P-C4' energy: -55.187
flat angles C4'-P-C4' energy: -66.123
flat angles P-C4'-P energy: -47.438
tors. eta vs tors. theta energy: -95.389
Dist. restrs. and SS energy: 1.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -1016.514752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.514752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.454346 (E_RNA)
where:
Base-Base interactions energy: -741.701
where: short stacking energy: -286.715
Base-Backbone interact. energy: 0.129
local terms energy: -281.882182
where:
bonds (distance) C4'-P energy: -42.708
bonds (distance) P-C4' energy: -46.735
flat angles C4'-P-C4' energy: -68.319
flat angles P-C4'-P energy: -41.552
tors. eta vs tors. theta energy: -82.569
Dist. restrs. and SS energy: 6.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -975.868075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.868075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.471290 (E_RNA)
where:
Base-Base interactions energy: -710.489
where: short stacking energy: -272.786
Base-Backbone interact. energy: 0.713
local terms energy: -268.695547
where:
bonds (distance) C4'-P energy: -50.139
bonds (distance) P-C4' energy: -46.369
flat angles C4'-P-C4' energy: -66.661
flat angles P-C4'-P energy: -24.599
tors. eta vs tors. theta energy: -80.928
Dist. restrs. and SS energy: 2.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -1305.440881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.440881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.777184 (E_RNA)
where:
Base-Base interactions energy: -925.448
where: short stacking energy: -387.585
Base-Backbone interact. energy: -0.472
local terms energy: -379.857420
where:
bonds (distance) C4'-P energy: -63.114
bonds (distance) P-C4' energy: -65.849
flat angles C4'-P-C4' energy: -73.723
flat angles P-C4'-P energy: -56.021
tors. eta vs tors. theta energy: -121.150
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: 2, replica: 7
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -1286.032670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.032670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.878033 (E_RNA)
where:
Base-Base interactions energy: -903.142
where: short stacking energy: -371.150
Base-Backbone interact. energy: -0.860
local terms energy: -383.875956
where:
bonds (distance) C4'-P energy: -74.310
bonds (distance) P-C4' energy: -64.560
flat angles C4'-P-C4' energy: -82.267
flat angles P-C4'-P energy: -53.756
tors. eta vs tors. theta energy: -108.982
Dist. restrs. and SS energy: 1.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -1231.533110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.533110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.191460 (E_RNA)
where:
Base-Base interactions energy: -889.864
where: short stacking energy: -370.085
Base-Backbone interact. energy: -0.912
local terms energy: -341.415536
where:
bonds (distance) C4'-P energy: -57.882
bonds (distance) P-C4' energy: -64.679
flat angles C4'-P-C4' energy: -65.604
flat angles P-C4'-P energy: -44.155
tors. eta vs tors. theta energy: -109.096
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: 2
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -1204.644061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.644061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.015913 (E_RNA)
where:
Base-Base interactions energy: -844.606
where: short stacking energy: -339.085
Base-Backbone interact. energy: 0.421
local terms energy: -361.831473
where:
bonds (distance) C4'-P energy: -69.629
bonds (distance) P-C4' energy: -61.421
flat angles C4'-P-C4' energy: -72.165
flat angles P-C4'-P energy: -55.281
tors. eta vs tors. theta energy: -103.335
Dist. restrs. and SS energy: 1.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -1182.294923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.294923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.954577 (E_RNA)
where:
Base-Base interactions energy: -838.028
where: short stacking energy: -334.365
Base-Backbone interact. energy: -0.372
local terms energy: -344.554791
where:
bonds (distance) C4'-P energy: -59.321
bonds (distance) P-C4' energy: -63.280
flat angles C4'-P-C4' energy: -72.677
flat angles P-C4'-P energy: -45.696
tors. eta vs tors. theta energy: -103.582
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: 6, replica: 10
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -1136.352921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.352921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.759594 (E_RNA)
where:
Base-Base interactions energy: -792.736
where: short stacking energy: -328.905
Base-Backbone interact. energy: 1.973
local terms energy: -346.996822
where:
bonds (distance) C4'-P energy: -58.415
bonds (distance) P-C4' energy: -66.153
flat angles C4'-P-C4' energy: -64.284
flat angles P-C4'-P energy: -52.477
tors. eta vs tors. theta energy: -105.667
Dist. restrs. and SS energy: 1.407 (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: 398
Temperature: 1.200000
Total energy: -1078.624379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.624379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.649606 (E_RNA)
where:
Base-Base interactions energy: -767.769
where: short stacking energy: -297.475
Base-Backbone interact. energy: 1.697
local terms energy: -314.577564
where:
bonds (distance) C4'-P energy: -67.866
bonds (distance) P-C4' energy: -51.497
flat angles C4'-P-C4' energy: -65.116
flat angles P-C4'-P energy: -46.509
tors. eta vs tors. theta energy: -83.589
Dist. restrs. and SS energy: 2.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -1095.230103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.230103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.586851 (E_RNA)
where:
Base-Base interactions energy: -789.140
where: short stacking energy: -292.639
Base-Backbone interact. energy: 0.351
local terms energy: -307.914639
where:
bonds (distance) C4'-P energy: -53.690
bonds (distance) P-C4' energy: -50.378
flat angles C4'-P-C4' energy: -64.010
flat angles P-C4'-P energy: -42.785
tors. eta vs tors. theta energy: -97.052
Dist. restrs. and SS energy: 1.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -1021.161760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.161760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.353349 (E_RNA)
where:
Base-Base interactions energy: -742.770
where: short stacking energy: -273.545
Base-Backbone interact. energy: -1.022
local terms energy: -283.560643
where:
bonds (distance) C4'-P energy: -53.644
bonds (distance) P-C4' energy: -51.443
flat angles C4'-P-C4' energy: -61.037
flat angles P-C4'-P energy: -32.921
tors. eta vs tors. theta energy: -84.516
Dist. restrs. and SS energy: 6.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -1016.464831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.464831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.034358 (E_RNA)
where:
Base-Base interactions energy: -731.456
where: short stacking energy: -281.840
Base-Backbone interact. energy: -0.325
local terms energy: -287.253410
where:
bonds (distance) C4'-P energy: -44.972
bonds (distance) P-C4' energy: -54.879
flat angles C4'-P-C4' energy: -57.313
flat angles P-C4'-P energy: -43.386
tors. eta vs tors. theta energy: -86.703
Dist. restrs. and SS energy: 2.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -1294.970645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.970645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.657772 (E_RNA)
where:
Base-Base interactions energy: -917.432
where: short stacking energy: -380.822
Base-Backbone interact. energy: 0.024
local terms energy: -378.249525
where:
bonds (distance) C4'-P energy: -67.344
bonds (distance) P-C4' energy: -67.332
flat angles C4'-P-C4' energy: -72.100
flat angles P-C4'-P energy: -54.552
tors. eta vs tors. theta energy: -116.922
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: 2, replica: 6
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -1264.173226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.173226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.197810 (E_RNA)
where:
Base-Base interactions energy: -877.489
where: short stacking energy: -356.981
Base-Backbone interact. energy: -0.317
local terms energy: -387.391169
where:
bonds (distance) C4'-P energy: -68.691
bonds (distance) P-C4' energy: -72.698
flat angles C4'-P-C4' energy: -77.756
flat angles P-C4'-P energy: -55.158
tors. eta vs tors. theta energy: -113.088
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: 3, replica: 7
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -1245.290460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.290460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.119561 (E_RNA)
where:
Base-Base interactions energy: -874.140
where: short stacking energy: -349.133
Base-Backbone interact. energy: 0.430
local terms energy: -372.409595
where:
bonds (distance) C4'-P energy: -68.053
bonds (distance) P-C4' energy: -64.289
flat angles C4'-P-C4' energy: -78.004
flat angles P-C4'-P energy: -51.677
tors. eta vs tors. theta energy: -110.387
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: 4, replica: 4
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -1188.066411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.066411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.487442 (E_RNA)
where:
Base-Base interactions energy: -846.239
where: short stacking energy: -340.344
Base-Backbone interact. energy: -1.588
local terms energy: -342.660435
where:
bonds (distance) C4'-P energy: -62.387
bonds (distance) P-C4' energy: -52.904
flat angles C4'-P-C4' energy: -77.408
flat angles P-C4'-P energy: -45.524
tors. eta vs tors. theta energy: -104.437
Dist. restrs. and SS energy: 2.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -1213.557814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.557814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.465357 (E_RNA)
where:
Base-Base interactions energy: -860.592
where: short stacking energy: -350.678
Base-Backbone interact. energy: -1.233
local terms energy: -352.640907
where:
bonds (distance) C4'-P energy: -57.048
bonds (distance) P-C4' energy: -71.124
flat angles C4'-P-C4' energy: -71.172
flat angles P-C4'-P energy: -49.563
tors. eta vs tors. theta energy: -103.734
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -1104.378591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.378591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.265896 (E_RNA)
where:
Base-Base interactions energy: -806.070
where: short stacking energy: -314.903
Base-Backbone interact. energy: -0.728
local terms energy: -299.467802
where:
bonds (distance) C4'-P energy: -58.962
bonds (distance) P-C4' energy: -46.169
flat angles C4'-P-C4' energy: -52.938
flat angles P-C4'-P energy: -51.029
tors. eta vs tors. theta energy: -90.371
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: 7, replica: 3
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -1084.619520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.619520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.683142 (E_RNA)
where:
Base-Base interactions energy: -779.231
where: short stacking energy: -295.888
Base-Backbone interact. energy: -0.469
local terms energy: -305.982681
where:
bonds (distance) C4'-P energy: -53.035
bonds (distance) P-C4' energy: -54.365
flat angles C4'-P-C4' energy: -61.710
flat angles P-C4'-P energy: -51.031
tors. eta vs tors. theta energy: -85.841
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: 8, replica: 9
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -1074.039037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.039037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.204278 (E_RNA)
where:
Base-Base interactions energy: -783.392
where: short stacking energy: -302.043
Base-Backbone interact. energy: -0.388
local terms energy: -291.423940
where:
bonds (distance) C4'-P energy: -49.773
bonds (distance) P-C4' energy: -47.582
flat angles C4'-P-C4' energy: -67.317
flat angles P-C4'-P energy: -45.133
tors. eta vs tors. theta energy: -81.619
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: 5
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -1056.158069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.158069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.996734 (E_RNA)
where:
Base-Base interactions energy: -788.636
where: short stacking energy: -305.290
Base-Backbone interact. energy: 0.129
local terms energy: -279.489834
where:
bonds (distance) C4'-P energy: -40.198
bonds (distance) P-C4' energy: -42.686
flat angles C4'-P-C4' energy: -57.243
flat angles P-C4'-P energy: -43.517
tors. eta vs tors. theta energy: -95.845
Dist. restrs. and SS energy: 11.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -1005.615463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.615463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.417503 (E_RNA)
where:
Base-Base interactions energy: -728.291
where: short stacking energy: -283.038
Base-Backbone interact. energy: 3.237
local terms energy: -282.363194
where:
bonds (distance) C4'-P energy: -59.082
bonds (distance) P-C4' energy: -54.016
flat angles C4'-P-C4' energy: -56.630
flat angles P-C4'-P energy: -37.842
tors. eta vs tors. theta energy: -74.793
Dist. restrs. and SS energy: 1.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -1309.072796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.072796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.448756 (E_RNA)
where:
Base-Base interactions energy: -913.918
where: short stacking energy: -381.535
Base-Backbone interact. energy: 1.108
local terms energy: -396.638699
where:
bonds (distance) C4'-P energy: -62.725
bonds (distance) P-C4' energy: -68.723
flat angles C4'-P-C4' energy: -84.366
flat angles P-C4'-P energy: -63.571
tors. eta vs tors. theta energy: -117.254
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: 2, replica: 6
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -1286.414097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.414097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.139967 (E_RNA)
where:
Base-Base interactions energy: -906.302
where: short stacking energy: -373.864
Base-Backbone interact. energy: -0.329
local terms energy: -380.509347
where:
bonds (distance) C4'-P energy: -68.027
bonds (distance) P-C4' energy: -63.261
flat angles C4'-P-C4' energy: -78.935
flat angles P-C4'-P energy: -54.700
tors. eta vs tors. theta energy: -115.586
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -1242.245655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.245655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.862707 (E_RNA)
where:
Base-Base interactions energy: -876.381
where: short stacking energy: -363.096
Base-Backbone interact. energy: 1.574
local terms energy: -368.056421
where:
bonds (distance) C4'-P energy: -61.173
bonds (distance) P-C4' energy: -68.305
flat angles C4'-P-C4' energy: -73.247
flat angles P-C4'-P energy: -57.153
tors. eta vs tors. theta energy: -108.178
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: 4, replica: 4
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -1212.369100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.369100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.062337 (E_RNA)
where:
Base-Base interactions energy: -859.103
where: short stacking energy: -341.674
Base-Backbone interact. energy: 1.470
local terms energy: -355.429648
where:
bonds (distance) C4'-P energy: -62.837
bonds (distance) P-C4' energy: -70.329
flat angles C4'-P-C4' energy: -71.041
flat angles P-C4'-P energy: -50.750
tors. eta vs tors. theta energy: -100.472
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: 5, replica: 2
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -1213.740066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.740066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.257867 (E_RNA)
where:
Base-Base interactions energy: -877.425
where: short stacking energy: -364.755
Base-Backbone interact. energy: -0.852
local terms energy: -336.191542
where:
bonds (distance) C4'-P energy: -52.443
bonds (distance) P-C4' energy: -53.243
flat angles C4'-P-C4' energy: -70.305
flat angles P-C4'-P energy: -44.965
tors. eta vs tors. theta energy: -115.235
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -1131.799018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.799018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.881814 (E_RNA)
where:
Base-Base interactions energy: -792.823
where: short stacking energy: -329.951
Base-Backbone interact. energy: 2.802
local terms energy: -343.861032
where:
bonds (distance) C4'-P energy: -69.570
bonds (distance) P-C4' energy: -64.050
flat angles C4'-P-C4' energy: -61.606
flat angles P-C4'-P energy: -53.918
tors. eta vs tors. theta energy: -94.717
Dist. restrs. and SS energy: 2.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -1088.547540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.547540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.632605 (E_RNA)
where:
Base-Base interactions energy: -770.706
where: short stacking energy: -301.948
Base-Backbone interact. energy: 0.304
local terms energy: -320.231139
where:
bonds (distance) C4'-P energy: -50.737
bonds (distance) P-C4' energy: -57.611
flat angles C4'-P-C4' energy: -69.245
flat angles P-C4'-P energy: -51.190
tors. eta vs tors. theta energy: -91.448
Dist. restrs. and SS energy: 2.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -1092.006345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.006345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.326455 (E_RNA)
where:
Base-Base interactions energy: -777.952
where: short stacking energy: -290.525
Base-Backbone interact. energy: -0.666
local terms energy: -314.708357
where:
bonds (distance) C4'-P energy: -58.770
bonds (distance) P-C4' energy: -55.559
flat angles C4'-P-C4' energy: -57.148
flat angles P-C4'-P energy: -52.569
tors. eta vs tors. theta energy: -90.661
Dist. restrs. and SS energy: 1.320 (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: 5
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -1060.913168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.913168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.811057 (E_RNA)
where:
Base-Base interactions energy: -745.761
where: short stacking energy: -290.034
Base-Backbone interact. energy: 1.028
local terms energy: -321.078190
where:
bonds (distance) C4'-P energy: -55.930
bonds (distance) P-C4' energy: -62.397
flat angles C4'-P-C4' energy: -68.387
flat angles P-C4'-P energy: -43.271
tors. eta vs tors. theta energy: -91.092
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: 10, replica: 1
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -1002.773021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.773021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.437450 (E_RNA)
where:
Base-Base interactions energy: -733.878
where: short stacking energy: -276.808
Base-Backbone interact. energy: 1.103
local terms energy: -272.662871
where:
bonds (distance) C4'-P energy: -41.384
bonds (distance) P-C4' energy: -44.513
flat angles C4'-P-C4' energy: -59.513
flat angles P-C4'-P energy: -47.826
tors. eta vs tors. theta energy: -79.427
Dist. restrs. and SS energy: 2.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -1300.711477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.711477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.120867 (E_RNA)
where:
Base-Base interactions energy: -923.543
where: short stacking energy: -381.081
Base-Backbone interact. energy: -0.761
local terms energy: -376.817336
where:
bonds (distance) C4'-P energy: -62.076
bonds (distance) P-C4' energy: -75.124
flat angles C4'-P-C4' energy: -74.365
flat angles P-C4'-P energy: -54.999
tors. eta vs tors. theta energy: -110.254
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: 2, replica: 6
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -1269.146050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.146050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.377957 (E_RNA)
where:
Base-Base interactions energy: -889.896
where: short stacking energy: -380.295
Base-Backbone interact. energy: 0.390
local terms energy: -380.872110
where:
bonds (distance) C4'-P energy: -70.750
bonds (distance) P-C4' energy: -56.888
flat angles C4'-P-C4' energy: -76.578
flat angles P-C4'-P energy: -54.558
tors. eta vs tors. theta energy: -122.098
Dist. restrs. and SS energy: 1.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -1239.511359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.511359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.913029 (E_RNA)
where:
Base-Base interactions energy: -881.428
where: short stacking energy: -344.404
Base-Backbone interact. energy: 0.038
local terms energy: -358.522678
where:
bonds (distance) C4'-P energy: -64.587
bonds (distance) P-C4' energy: -64.293
flat angles C4'-P-C4' energy: -80.938
flat angles P-C4'-P energy: -48.503
tors. eta vs tors. theta energy: -100.201
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: 4, replica: 4
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -1224.740218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.740218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.522539 (E_RNA)
where:
Base-Base interactions energy: -875.639
where: short stacking energy: -367.862
Base-Backbone interact. energy: 0.453
local terms energy: -350.335994
where:
bonds (distance) C4'-P energy: -54.049
bonds (distance) P-C4' energy: -58.446
flat angles C4'-P-C4' energy: -67.612
flat angles P-C4'-P energy: -56.391
tors. eta vs tors. theta energy: -113.839
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: 5, replica: 2
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -1173.784997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.784997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.521192 (E_RNA)
where:
Base-Base interactions energy: -812.732
where: short stacking energy: -322.446
Base-Backbone interact. energy: -2.077
local terms energy: -359.712401
where:
bonds (distance) C4'-P energy: -60.778
bonds (distance) P-C4' energy: -64.825
flat angles C4'-P-C4' energy: -74.580
flat angles P-C4'-P energy: -55.184
tors. eta vs tors. theta energy: -104.345
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: 6, replica: 10
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -1146.636680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.636680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.710654 (E_RNA)
where:
Base-Base interactions energy: -826.489
where: short stacking energy: -327.979
Base-Backbone interact. energy: -0.172
local terms energy: -321.049255
where:
bonds (distance) C4'-P energy: -53.513
bonds (distance) P-C4' energy: -57.174
flat angles C4'-P-C4' energy: -69.389
flat angles P-C4'-P energy: -45.627
tors. eta vs tors. theta energy: -95.347
Dist. restrs. and SS energy: 1.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -1116.790415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.790415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.204191 (E_RNA)
where:
Base-Base interactions energy: -796.110
where: short stacking energy: -313.989
Base-Backbone interact. energy: -0.550
local terms energy: -321.545052
where:
bonds (distance) C4'-P energy: -48.375
bonds (distance) P-C4' energy: -62.160
flat angles C4'-P-C4' energy: -68.420
flat angles P-C4'-P energy: -43.324
tors. eta vs tors. theta energy: -99.268
Dist. restrs. and SS energy: 1.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -1072.354596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.354596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.551143 (E_RNA)
where:
Base-Base interactions energy: -750.304
where: short stacking energy: -286.923
Base-Backbone interact. energy: -0.349
local terms energy: -322.898634
where:
bonds (distance) C4'-P energy: -64.485
bonds (distance) P-C4' energy: -54.714
flat angles C4'-P-C4' energy: -68.342
flat angles P-C4'-P energy: -49.774
tors. eta vs tors. theta energy: -85.583
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: 5
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -1068.505987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.505987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.516001 (E_RNA)
where:
Base-Base interactions energy: -769.678
where: short stacking energy: -304.544
Base-Backbone interact. energy: -1.259
local terms energy: -298.579443
where:
bonds (distance) C4'-P energy: -58.847
bonds (distance) P-C4' energy: -53.870
flat angles C4'-P-C4' energy: -63.806
flat angles P-C4'-P energy: -32.461
tors. eta vs tors. theta energy: -89.597
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -1019.917767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.917767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.008340 (E_RNA)
where:
Base-Base interactions energy: -735.313
where: short stacking energy: -274.610
Base-Backbone interact. energy: -0.468
local terms energy: -286.226648
where:
bonds (distance) C4'-P energy: -66.014
bonds (distance) P-C4' energy: -54.170
flat angles C4'-P-C4' energy: -62.831
flat angles P-C4'-P energy: -27.866
tors. eta vs tors. theta energy: -75.345
Dist. restrs. and SS energy: 2.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -1296.208468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.208468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.402910 (E_RNA)
where:
Base-Base interactions energy: -906.351
where: short stacking energy: -379.107
Base-Backbone interact. energy: -0.627
local terms energy: -390.424586
where:
bonds (distance) C4'-P energy: -69.228
bonds (distance) P-C4' energy: -67.730
flat angles C4'-P-C4' energy: -81.253
flat angles P-C4'-P energy: -53.619
tors. eta vs tors. theta energy: -118.595
Dist. restrs. and SS energy: 1.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -1285.330780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.330780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.621421 (E_RNA)
where:
Base-Base interactions energy: -900.611
where: short stacking energy: -367.676
Base-Backbone interact. energy: -0.880
local terms energy: -384.130241
where:
bonds (distance) C4'-P energy: -70.089
bonds (distance) P-C4' energy: -64.579
flat angles C4'-P-C4' energy: -81.907
flat angles P-C4'-P energy: -49.787
tors. eta vs tors. theta energy: -117.768
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: 7
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -1244.999716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.999716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.424802 (E_RNA)
where:
Base-Base interactions energy: -888.237
where: short stacking energy: -360.811
Base-Backbone interact. energy: -0.695
local terms energy: -357.493158
where:
bonds (distance) C4'-P energy: -51.356
bonds (distance) P-C4' energy: -65.396
flat angles C4'-P-C4' energy: -71.647
flat angles P-C4'-P energy: -57.807
tors. eta vs tors. theta energy: -111.288
Dist. restrs. and SS energy: 1.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -1242.133299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.133299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.310044 (E_RNA)
where:
Base-Base interactions energy: -888.330
where: short stacking energy: -368.226
Base-Backbone interact. energy: -0.900
local terms energy: -353.079419
where:
bonds (distance) C4'-P energy: -51.041
bonds (distance) P-C4' energy: -65.220
flat angles C4'-P-C4' energy: -74.557
flat angles P-C4'-P energy: -48.979
tors. eta vs tors. theta energy: -113.281
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: 5, replica: 2
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -1212.073029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.073029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.290570 (E_RNA)
where:
Base-Base interactions energy: -868.336
where: short stacking energy: -349.215
Base-Backbone interact. energy: -1.130
local terms energy: -347.847548
where:
bonds (distance) C4'-P energy: -69.928
bonds (distance) P-C4' energy: -60.847
flat angles C4'-P-C4' energy: -70.381
flat angles P-C4'-P energy: -37.189
tors. eta vs tors. theta energy: -109.502
Dist. restrs. and SS energy: 5.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -1111.703481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.703481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.960796 (E_RNA)
where:
Base-Base interactions energy: -792.187
where: short stacking energy: -321.295
Base-Backbone interact. energy: -0.376
local terms energy: -320.397429
where:
bonds (distance) C4'-P energy: -50.871
bonds (distance) P-C4' energy: -58.367
flat angles C4'-P-C4' energy: -71.581
flat angles P-C4'-P energy: -49.947
tors. eta vs tors. theta energy: -89.631
Dist. restrs. and SS energy: 1.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -1101.255900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.255900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.958851 (E_RNA)
where:
Base-Base interactions energy: -789.610
where: short stacking energy: -327.099
Base-Backbone interact. energy: -0.341
local terms energy: -313.008000
where:
bonds (distance) C4'-P energy: -60.974
bonds (distance) P-C4' energy: -42.786
flat angles C4'-P-C4' energy: -62.797
flat angles P-C4'-P energy: -45.529
tors. eta vs tors. theta energy: -100.922
Dist. restrs. and SS energy: 1.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -1052.985948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.985948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.907392 (E_RNA)
where:
Base-Base interactions energy: -766.989
where: short stacking energy: -294.785
Base-Backbone interact. energy: 3.314
local terms energy: -291.232525
where:
bonds (distance) C4'-P energy: -54.119
bonds (distance) P-C4' energy: -56.243
flat angles C4'-P-C4' energy: -68.279
flat angles P-C4'-P energy: -33.952
tors. eta vs tors. theta energy: -78.639
Dist. restrs. and SS energy: 1.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 402
Temperature: 1.300000
Total energy: -1031.823143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.823143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.544061 (E_RNA)
where:
Base-Base interactions energy: -738.988
where: short stacking energy: -273.065
Base-Backbone interact. energy: 3.038
local terms energy: -298.594091
where:
bonds (distance) C4'-P energy: -53.642
bonds (distance) P-C4' energy: -57.815
flat angles C4'-P-C4' energy: -75.890
flat angles P-C4'-P energy: -30.292
tors. eta vs tors. theta energy: -80.957
Dist. restrs. and SS energy: 2.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -1022.019291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.019291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.100703 (E_RNA)
where:
Base-Base interactions energy: -725.120
where: short stacking energy: -290.281
Base-Backbone interact. energy: -0.118
local terms energy: -302.862296
where:
bonds (distance) C4'-P energy: -56.490
bonds (distance) P-C4' energy: -59.639
flat angles C4'-P-C4' energy: -62.133
flat angles P-C4'-P energy: -41.366
tors. eta vs tors. theta energy: -83.234
Dist. restrs. and SS energy: 6.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -1290.900112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.900112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.456413 (E_RNA)
where:
Base-Base interactions energy: -912.051
where: short stacking energy: -370.682
Base-Backbone interact. energy: -0.679
local terms energy: -379.726355
where:
bonds (distance) C4'-P energy: -58.939
bonds (distance) P-C4' energy: -70.446
flat angles C4'-P-C4' energy: -78.547
flat angles P-C4'-P energy: -56.900
tors. eta vs tors. theta energy: -114.894
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: 2, replica: 6
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -1265.009635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.009635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.727509 (E_RNA)
where:
Base-Base interactions energy: -889.960
where: short stacking energy: -375.461
Base-Backbone interact. energy: -0.452
local terms energy: -375.315324
where:
bonds (distance) C4'-P energy: -68.674
bonds (distance) P-C4' energy: -67.556
flat angles C4'-P-C4' energy: -74.833
flat angles P-C4'-P energy: -51.719
tors. eta vs tors. theta energy: -112.533
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: 3, replica: 7
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -1265.162832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.162832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.325994 (E_RNA)
where:
Base-Base interactions energy: -863.546
where: short stacking energy: -365.315
Base-Backbone interact. energy: -0.816
local terms energy: -401.963127
where:
bonds (distance) C4'-P energy: -71.665
bonds (distance) P-C4' energy: -72.654
flat angles C4'-P-C4' energy: -77.426
flat angles P-C4'-P energy: -62.291
tors. eta vs tors. theta energy: -117.927
Dist. restrs. and SS energy: 1.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -1234.382889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.382889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.342555 (E_RNA)
where:
Base-Base interactions energy: -867.306
where: short stacking energy: -362.043
Base-Backbone interact. energy: -0.867
local terms energy: -367.170013
where:
bonds (distance) C4'-P energy: -63.815
bonds (distance) P-C4' energy: -67.615
flat angles C4'-P-C4' energy: -75.325
flat angles P-C4'-P energy: -48.758
tors. eta vs tors. theta energy: -111.656
Dist. restrs. and SS energy: 0.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -1189.160613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.160613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.237578 (E_RNA)
where:
Base-Base interactions energy: -838.581
where: short stacking energy: -349.456
Base-Backbone interact. energy: 0.477
local terms energy: -353.133013
where:
bonds (distance) C4'-P energy: -53.635
bonds (distance) P-C4' energy: -64.611
flat angles C4'-P-C4' energy: -72.070
flat angles P-C4'-P energy: -52.989
tors. eta vs tors. theta energy: -109.828
Dist. restrs. and SS energy: 2.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -1122.581837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.581837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.243593 (E_RNA)
where:
Base-Base interactions energy: -786.551
where: short stacking energy: -317.812
Base-Backbone interact. energy: -0.552
local terms energy: -338.139992
where:
bonds (distance) C4'-P energy: -65.266
bonds (distance) P-C4' energy: -50.625
flat angles C4'-P-C4' energy: -72.055
flat angles P-C4'-P energy: -47.797
tors. eta vs tors. theta energy: -102.397
Dist. restrs. and SS energy: 2.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -1116.426049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.426049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.181882 (E_RNA)
where:
Base-Base interactions energy: -823.417
where: short stacking energy: -329.289
Base-Backbone interact. energy: -1.062
local terms energy: -292.703445
where:
bonds (distance) C4'-P energy: -33.949
bonds (distance) P-C4' energy: -54.136
flat angles C4'-P-C4' energy: -64.554
flat angles P-C4'-P energy: -47.984
tors. eta vs tors. theta energy: -92.081
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: 8, replica: 3
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -1054.185673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.185673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.157836 (E_RNA)
where:
Base-Base interactions energy: -764.226
where: short stacking energy: -281.289
Base-Backbone interact. energy: -1.481
local terms energy: -290.450686
where:
bonds (distance) C4'-P energy: -35.600
bonds (distance) P-C4' energy: -63.315
flat angles C4'-P-C4' energy: -61.231
flat angles P-C4'-P energy: -45.670
tors. eta vs tors. theta energy: -84.635
Dist. restrs. and SS energy: 1.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -1040.478034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.478034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.209950 (E_RNA)
where:
Base-Base interactions energy: -733.012
where: short stacking energy: -294.205
Base-Backbone interact. energy: 1.505
local terms energy: -310.702441
where:
bonds (distance) C4'-P energy: -60.077
bonds (distance) P-C4' energy: -51.274
flat angles C4'-P-C4' energy: -66.877
flat angles P-C4'-P energy: -41.288
tors. eta vs tors. theta energy: -91.187
Dist. restrs. and SS energy: 1.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -1031.947939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.947939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.682035 (E_RNA)
where:
Base-Base interactions energy: -763.993
where: short stacking energy: -311.542
Base-Backbone interact. energy: -1.063
local terms energy: -268.626197
where:
bonds (distance) C4'-P energy: -35.648
bonds (distance) P-C4' energy: -36.804
flat angles C4'-P-C4' energy: -61.235
flat angles P-C4'-P energy: -37.700
tors. eta vs tors. theta energy: -97.239
Dist. restrs. and SS energy: 1.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -1314.546489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.546489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.914911 (E_RNA)
where:
Base-Base interactions energy: -917.974
where: short stacking energy: -390.540
Base-Backbone interact. energy: -1.057
local terms energy: -398.390834
where:
bonds (distance) C4'-P energy: -72.701
bonds (distance) P-C4' energy: -72.425
flat angles C4'-P-C4' energy: -78.000
flat angles P-C4'-P energy: -57.586
tors. eta vs tors. theta energy: -117.678
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.507 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -1288.389497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.389497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.034179 (E_RNA)
where:
Base-Base interactions energy: -916.280
where: short stacking energy: -368.569
Base-Backbone interact. energy: -1.234
local terms energy: -371.520491
where:
bonds (distance) C4'-P energy: -62.534
bonds (distance) P-C4' energy: -59.526
flat angles C4'-P-C4' energy: -77.735
flat angles P-C4'-P energy: -51.685
tors. eta vs tors. theta energy: -120.041
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -1255.834643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.834643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.594680 (E_RNA)
where:
Base-Base interactions energy: -885.518
where: short stacking energy: -382.293
Base-Backbone interact. energy: -1.561
local terms energy: -369.515603
where:
bonds (distance) C4'-P energy: -62.224
bonds (distance) P-C4' energy: -66.953
flat angles C4'-P-C4' energy: -75.848
flat angles P-C4'-P energy: -49.024
tors. eta vs tors. theta energy: -115.466
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: 4, replica: 2
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -1251.718293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.718293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.126109 (E_RNA)
where:
Base-Base interactions energy: -888.276
where: short stacking energy: -366.554
Base-Backbone interact. energy: 0.367
local terms energy: -365.216983
where:
bonds (distance) C4'-P energy: -49.233
bonds (distance) P-C4' energy: -68.874
flat angles C4'-P-C4' energy: -71.239
flat angles P-C4'-P energy: -61.890
tors. eta vs tors. theta energy: -113.981
Dist. restrs. and SS energy: 1.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -1165.605953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.605953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.072058 (E_RNA)
where:
Base-Base interactions energy: -823.795
where: short stacking energy: -359.295
Base-Backbone interact. energy: -0.566
local terms energy: -342.802079
where:
bonds (distance) C4'-P energy: -64.306
bonds (distance) P-C4' energy: -57.000
flat angles C4'-P-C4' energy: -70.310
flat angles P-C4'-P energy: -46.377
tors. eta vs tors. theta energy: -104.809
Dist. restrs. and SS energy: 1.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -1153.535646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.535646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.824164 (E_RNA)
where:
Base-Base interactions energy: -834.327
where: short stacking energy: -336.216
Base-Backbone interact. energy: -0.264
local terms energy: -322.233539
where:
bonds (distance) C4'-P energy: -58.664
bonds (distance) P-C4' energy: -59.407
flat angles C4'-P-C4' energy: -72.567
flat angles P-C4'-P energy: -34.067
tors. eta vs tors. theta energy: -97.528
Dist. restrs. and SS energy: 3.289 (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: 10
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -1144.402561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.402561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.905431 (E_RNA)
where:
Base-Base interactions energy: -829.645
where: short stacking energy: -322.288
Base-Backbone interact. energy: -0.827
local terms energy: -315.433639
where:
bonds (distance) C4'-P energy: -50.414
bonds (distance) P-C4' energy: -54.461
flat angles C4'-P-C4' energy: -62.404
flat angles P-C4'-P energy: -44.256
tors. eta vs tors. theta energy: -103.897
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: 8, replica: 3
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -1083.766329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.766329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.271282 (E_RNA)
where:
Base-Base interactions energy: -780.061
where: short stacking energy: -313.433
Base-Backbone interact. energy: -0.393
local terms energy: -305.817559
where:
bonds (distance) C4'-P energy: -55.454
bonds (distance) P-C4' energy: -57.099
flat angles C4'-P-C4' energy: -59.054
flat angles P-C4'-P energy: -42.357
tors. eta vs tors. theta energy: -91.854
Dist. restrs. and SS energy: 2.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -1043.869301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.869301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.548931 (E_RNA)
where:
Base-Base interactions energy: -744.807
where: short stacking energy: -295.573
Base-Backbone interact. energy: -0.596
local terms energy: -301.146082
where:
bonds (distance) C4'-P energy: -55.082
bonds (distance) P-C4' energy: -55.757
flat angles C4'-P-C4' energy: -66.973
flat angles P-C4'-P energy: -40.271
tors. eta vs tors. theta energy: -83.063
Dist. restrs. and SS energy: 2.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -992.870018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.870018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.016304 (E_RNA)
where:
Base-Base interactions energy: -706.276
where: short stacking energy: -275.785
Base-Backbone interact. energy: 0.718
local terms energy: -290.458170
where:
bonds (distance) C4'-P energy: -53.255
bonds (distance) P-C4' energy: -52.835
flat angles C4'-P-C4' energy: -61.609
flat angles P-C4'-P energy: -40.900
tors. eta vs tors. theta energy: -81.859
Dist. restrs. and SS energy: 3.146 (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: 6
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -1293.141169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.141169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.119307 (E_RNA)
where:
Base-Base interactions energy: -903.102
where: short stacking energy: -378.275
Base-Backbone interact. energy: -0.537
local terms energy: -390.480079
where:
bonds (distance) C4'-P energy: -67.502
bonds (distance) P-C4' energy: -63.932
flat angles C4'-P-C4' energy: -81.857
flat angles P-C4'-P energy: -59.193
tors. eta vs tors. theta energy: -117.996
Dist. restrs. and SS energy: 0.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -1271.857466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.857466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.582608 (E_RNA)
where:
Base-Base interactions energy: -903.824
where: short stacking energy: -377.791
Base-Backbone interact. energy: -1.166
local terms energy: -367.593316
where:
bonds (distance) C4'-P energy: -65.516
bonds (distance) P-C4' energy: -60.727
flat angles C4'-P-C4' energy: -78.979
flat angles P-C4'-P energy: -50.372
tors. eta vs tors. theta energy: -111.999
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: 3, replica: 7
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -1224.863467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.863467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.328906 (E_RNA)
where:
Base-Base interactions energy: -877.223
where: short stacking energy: -350.733
Base-Backbone interact. energy: -0.550
local terms energy: -348.425566
where:
bonds (distance) C4'-P energy: -54.120
bonds (distance) P-C4' energy: -62.029
flat angles C4'-P-C4' energy: -67.134
flat angles P-C4'-P energy: -58.528
tors. eta vs tors. theta energy: -106.616
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -1216.666996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.666996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.826909 (E_RNA)
where:
Base-Base interactions energy: -867.885
where: short stacking energy: -370.096
Base-Backbone interact. energy: -0.647
local terms energy: -349.294916
where:
bonds (distance) C4'-P energy: -71.568
bonds (distance) P-C4' energy: -54.249
flat angles C4'-P-C4' energy: -58.673
flat angles P-C4'-P energy: -51.888
tors. eta vs tors. theta energy: -112.917
Dist. restrs. and SS energy: 1.160 (S_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: 405
Temperature: 1.100000
Total energy: -1176.650925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.650925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.415062 (E_RNA)
where:
Base-Base interactions energy: -836.715
where: short stacking energy: -349.741
Base-Backbone interact. energy: -0.538
local terms energy: -341.162522
where:
bonds (distance) C4'-P energy: -53.960
bonds (distance) P-C4' energy: -63.162
flat angles C4'-P-C4' energy: -78.537
flat angles P-C4'-P energy: -41.634
tors. eta vs tors. theta energy: -103.869
Dist. restrs. and SS energy: 1.764 (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: 4
=====================================
Write number: 405
Temperature: 1.150000
Total energy: -1167.944426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.944426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.825220 (E_RNA)
where:
Base-Base interactions energy: -842.171
where: short stacking energy: -343.474
Base-Backbone interact. energy: -0.775
local terms energy: -325.878511
where:
bonds (distance) C4'-P energy: -53.298
bonds (distance) P-C4' energy: -60.979
flat angles C4'-P-C4' energy: -66.363
flat angles P-C4'-P energy: -44.675
tors. eta vs tors. theta energy: -100.563
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: 7, replica: 10
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -1135.872738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.872738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.197993 (E_RNA)
where:
Base-Base interactions energy: -821.469
where: short stacking energy: -323.583
Base-Backbone interact. energy: -1.037
local terms energy: -314.692314
where:
bonds (distance) C4'-P energy: -66.082
bonds (distance) P-C4' energy: -48.654
flat angles C4'-P-C4' energy: -57.492
flat angles P-C4'-P energy: -44.373
tors. eta vs tors. theta energy: -98.091
Dist. restrs. and SS energy: 1.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -1079.883538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.883538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.991022 (E_RNA)
where:
Base-Base interactions energy: -763.400
where: short stacking energy: -308.507
Base-Backbone interact. energy: 0.390
local terms energy: -317.980634
where:
bonds (distance) C4'-P energy: -55.157
bonds (distance) P-C4' energy: -66.505
flat angles C4'-P-C4' energy: -65.206
flat angles P-C4'-P energy: -39.400
tors. eta vs tors. theta energy: -91.714
Dist. restrs. and SS energy: 1.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -1059.123274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.123274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.641907 (E_RNA)
where:
Base-Base interactions energy: -764.226
where: short stacking energy: -299.226
Base-Backbone interact. energy: -0.823
local terms energy: -296.593089
where:
bonds (distance) C4'-P energy: -49.267
bonds (distance) P-C4' energy: -47.462
flat angles C4'-P-C4' energy: -72.718
flat angles P-C4'-P energy: -39.272
tors. eta vs tors. theta energy: -87.875
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: 10, replica: 5
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -1011.246724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.246724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.128400 (E_RNA)
where:
Base-Base interactions energy: -737.691
where: short stacking energy: -269.640
Base-Backbone interact. energy: 0.170
local terms energy: -274.607794
where:
bonds (distance) C4'-P energy: -54.294
bonds (distance) P-C4' energy: -58.953
flat angles C4'-P-C4' energy: -55.299
flat angles P-C4'-P energy: -26.261
tors. eta vs tors. theta energy: -79.801
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: 1, replica: 6
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -1305.487340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.487340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.207819 (E_RNA)
where:
Base-Base interactions energy: -916.376
where: short stacking energy: -387.532
Base-Backbone interact. energy: -1.036
local terms energy: -388.795556
where:
bonds (distance) C4'-P energy: -68.754
bonds (distance) P-C4' energy: -70.604
flat angles C4'-P-C4' energy: -79.406
flat angles P-C4'-P energy: -55.448
tors. eta vs tors. theta energy: -114.583
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: 2, replica: 8
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -1286.131384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.131384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.728680 (E_RNA)
where:
Base-Base interactions energy: -913.368
where: short stacking energy: -372.486
Base-Backbone interact. energy: -0.077
local terms energy: -373.283594
where:
bonds (distance) C4'-P energy: -60.441
bonds (distance) P-C4' energy: -66.521
flat angles C4'-P-C4' energy: -82.260
flat angles P-C4'-P energy: -47.978
tors. eta vs tors. theta energy: -116.083
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: 3, replica: 2
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -1262.717138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.717138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.127318 (E_RNA)
where:
Base-Base interactions energy: -911.543
where: short stacking energy: -365.931
Base-Backbone interact. energy: -1.093
local terms energy: -350.491449
where:
bonds (distance) C4'-P energy: -64.413
bonds (distance) P-C4' energy: -53.756
flat angles C4'-P-C4' energy: -77.249
flat angles P-C4'-P energy: -47.297
tors. eta vs tors. theta energy: -107.776
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: 4, replica: 7
=====================================
Write number: 406
Temperature: 1.050000
Total energy: -1217.535042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.535042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.128639 (E_RNA)
where:
Base-Base interactions energy: -848.498
where: short stacking energy: -343.605
Base-Backbone interact. energy: 0.833
local terms energy: -370.463602
where:
bonds (distance) C4'-P energy: -70.957
bonds (distance) P-C4' energy: -61.477
flat angles C4'-P-C4' energy: -80.956
flat angles P-C4'-P energy: -50.144
tors. eta vs tors. theta energy: -106.930
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: 5, replica: 4
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -1225.041443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.041443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.180380 (E_RNA)
where:
Base-Base interactions energy: -858.271
where: short stacking energy: -348.062
Base-Backbone interact. energy: -0.337
local terms energy: -367.572306
where:
bonds (distance) C4'-P energy: -57.581
bonds (distance) P-C4' energy: -74.325
flat angles C4'-P-C4' energy: -70.694
flat angles P-C4'-P energy: -53.435
tors. eta vs tors. theta energy: -111.538
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: 6, replica: 9
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -1162.696381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.696381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.137864 (E_RNA)
where:
Base-Base interactions energy: -831.412
where: short stacking energy: -341.247
Base-Backbone interact. energy: -0.645
local terms energy: -333.202086
where:
bonds (distance) C4'-P energy: -53.935
bonds (distance) P-C4' energy: -58.282
flat angles C4'-P-C4' energy: -67.904
flat angles P-C4'-P energy: -46.496
tors. eta vs tors. theta energy: -106.585
Dist. restrs. and SS energy: 2.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -1092.881882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.881882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.785553 (E_RNA)
where:
Base-Base interactions energy: -777.140
where: short stacking energy: -295.908
Base-Backbone interact. energy: -0.039
local terms energy: -321.606996
where:
bonds (distance) C4'-P energy: -55.299
bonds (distance) P-C4' energy: -47.995
flat angles C4'-P-C4' energy: -73.326
flat angles P-C4'-P energy: -53.931
tors. eta vs tors. theta energy: -91.055
Dist. restrs. and SS energy: 5.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -1107.716757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.716757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.690952 (E_RNA)
where:
Base-Base interactions energy: -801.199
where: short stacking energy: -312.595
Base-Backbone interact. energy: -0.811
local terms energy: -306.681016
where:
bonds (distance) C4'-P energy: -45.027
bonds (distance) P-C4' energy: -59.887
flat angles C4'-P-C4' energy: -72.403
flat angles P-C4'-P energy: -39.906
tors. eta vs tors. theta energy: -89.459
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: 9, replica: 3
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -1047.041902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.041902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.955910 (E_RNA)
where:
Base-Base interactions energy: -753.789
where: short stacking energy: -291.611
Base-Backbone interact. energy: 0.228
local terms energy: -295.394898
where:
bonds (distance) C4'-P energy: -55.263
bonds (distance) P-C4' energy: -53.196
flat angles C4'-P-C4' energy: -61.717
flat angles P-C4'-P energy: -35.216
tors. eta vs tors. theta energy: -90.003
Dist. restrs. and SS energy: 1.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -982.444420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.444420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.569650 (E_RNA)
where:
Base-Base interactions energy: -729.577
where: short stacking energy: -262.722
Base-Backbone interact. energy: -1.944
local terms energy: -254.048715
where:
bonds (distance) C4'-P energy: -50.530
bonds (distance) P-C4' energy: -35.470
flat angles C4'-P-C4' energy: -58.745
flat angles P-C4'-P energy: -34.119
tors. eta vs tors. theta energy: -75.184
Dist. restrs. and SS energy: 3.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -1291.926089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.926089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.368091 (E_RNA)
where:
Base-Base interactions energy: -896.922
where: short stacking energy: -367.839
Base-Backbone interact. energy: -0.059
local terms energy: -396.387394
where:
bonds (distance) C4'-P energy: -70.307
bonds (distance) P-C4' energy: -72.066
flat angles C4'-P-C4' energy: -81.339
flat angles P-C4'-P energy: -52.645
tors. eta vs tors. theta energy: -120.031
Dist. restrs. and SS energy: 1.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -1275.822470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.822470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.187592 (E_RNA)
where:
Base-Base interactions energy: -888.284
where: short stacking energy: -361.454
Base-Backbone interact. energy: -0.356
local terms energy: -387.548168
where:
bonds (distance) C4'-P energy: -65.636
bonds (distance) P-C4' energy: -70.705
flat angles C4'-P-C4' energy: -76.385
flat angles P-C4'-P energy: -59.420
tors. eta vs tors. theta energy: -115.402
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: 2
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -1264.820239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.820239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.171410 (E_RNA)
where:
Base-Base interactions energy: -899.070
where: short stacking energy: -368.196
Base-Backbone interact. energy: -0.815
local terms energy: -365.374818
where:
bonds (distance) C4'-P energy: -70.710
bonds (distance) P-C4' energy: -60.722
flat angles C4'-P-C4' energy: -73.573
flat angles P-C4'-P energy: -51.359
tors. eta vs tors. theta energy: -109.011
Dist. restrs. and SS energy: 0.351 (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: 4
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -1232.799958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.799958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.978014 (E_RNA)
where:
Base-Base interactions energy: -860.870
where: short stacking energy: -352.902
Base-Backbone interact. energy: -0.675
local terms energy: -372.433291
where:
bonds (distance) C4'-P energy: -60.399
bonds (distance) P-C4' energy: -70.354
flat angles C4'-P-C4' energy: -79.500
flat angles P-C4'-P energy: -57.177
tors. eta vs tors. theta energy: -105.004
Dist. restrs. and SS energy: 1.178 (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: 7
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -1201.587216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.587216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.842718 (E_RNA)
where:
Base-Base interactions energy: -851.365
where: short stacking energy: -344.098
Base-Backbone interact. energy: 1.542
local terms energy: -353.020236
where:
bonds (distance) C4'-P energy: -62.269
bonds (distance) P-C4' energy: -59.507
flat angles C4'-P-C4' energy: -70.552
flat angles P-C4'-P energy: -54.312
tors. eta vs tors. theta energy: -106.379
Dist. restrs. and SS energy: 1.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -1162.911005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.911005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.462658 (E_RNA)
where:
Base-Base interactions energy: -825.617
where: short stacking energy: -343.323
Base-Backbone interact. energy: -0.992
local terms energy: -337.854371
where:
bonds (distance) C4'-P energy: -65.003
bonds (distance) P-C4' energy: -52.198
flat angles C4'-P-C4' energy: -68.104
flat angles P-C4'-P energy: -47.755
tors. eta vs tors. theta energy: -104.795
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: 7, replica: 1
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -1092.070335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.070335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.920425 (E_RNA)
where:
Base-Base interactions energy: -769.543
where: short stacking energy: -308.546
Base-Backbone interact. energy: -0.475
local terms energy: -322.903310
where:
bonds (distance) C4'-P energy: -50.304
bonds (distance) P-C4' energy: -65.889
flat angles C4'-P-C4' energy: -71.607
flat angles P-C4'-P energy: -42.421
tors. eta vs tors. theta energy: -92.682
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: 8, replica: 10
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -1144.393556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.393556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.395422 (E_RNA)
where:
Base-Base interactions energy: -825.678
where: short stacking energy: -332.924
Base-Backbone interact. energy: -1.394
local terms energy: -318.322718
where:
bonds (distance) C4'-P energy: -45.526
bonds (distance) P-C4' energy: -50.793
flat angles C4'-P-C4' energy: -70.721
flat angles P-C4'-P energy: -42.448
tors. eta vs tors. theta energy: -108.834
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: 9, replica: 3
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -1021.782178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.782178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.098262 (E_RNA)
where:
Base-Base interactions energy: -731.576
where: short stacking energy: -284.642
Base-Backbone interact. energy: -1.420
local terms energy: -290.102001
where:
bonds (distance) C4'-P energy: -54.780
bonds (distance) P-C4' energy: -52.482
flat angles C4'-P-C4' energy: -59.685
flat angles P-C4'-P energy: -40.549
tors. eta vs tors. theta energy: -82.606
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: 10, replica: 5
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -1015.823168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.823168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.833516 (E_RNA)
where:
Base-Base interactions energy: -733.813
where: short stacking energy: -289.518
Base-Backbone interact. energy: -0.737
local terms energy: -282.282957
where:
bonds (distance) C4'-P energy: -53.293
bonds (distance) P-C4' energy: -46.786
flat angles C4'-P-C4' energy: -56.722
flat angles P-C4'-P energy: -37.441
tors. eta vs tors. theta energy: -88.041
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -1298.225496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.225496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.543082 (E_RNA)
where:
Base-Base interactions energy: -911.763
where: short stacking energy: -382.984
Base-Backbone interact. energy: -0.145
local terms energy: -386.635712
where:
bonds (distance) C4'-P energy: -71.600
bonds (distance) P-C4' energy: -68.496
flat angles C4'-P-C4' energy: -76.476
flat angles P-C4'-P energy: -50.917
tors. eta vs tors. theta energy: -119.146
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: 8
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -1294.256373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.256373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.551720 (E_RNA)
where:
Base-Base interactions energy: -903.199
where: short stacking energy: -362.451
Base-Backbone interact. energy: -0.417
local terms energy: -391.935348
where:
bonds (distance) C4'-P energy: -67.347
bonds (distance) P-C4' energy: -77.323
flat angles C4'-P-C4' energy: -75.790
flat angles P-C4'-P energy: -53.009
tors. eta vs tors. theta energy: -118.468
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: 3, replica: 2
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -1274.276413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.276413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.958963 (E_RNA)
where:
Base-Base interactions energy: -891.242
where: short stacking energy: -365.493
Base-Backbone interact. energy: 0.972
local terms energy: -384.688919
where:
bonds (distance) C4'-P energy: -68.085
bonds (distance) P-C4' energy: -65.141
flat angles C4'-P-C4' energy: -79.728
flat angles P-C4'-P energy: -59.131
tors. eta vs tors. theta energy: -112.605
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: 4, replica: 4
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -1228.331257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.331257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.501754 (E_RNA)
where:
Base-Base interactions energy: -857.215
where: short stacking energy: -366.381
Base-Backbone interact. energy: -0.706
local terms energy: -371.580618
where:
bonds (distance) C4'-P energy: -62.423
bonds (distance) P-C4' energy: -67.358
flat angles C4'-P-C4' energy: -72.321
flat angles P-C4'-P energy: -56.728
tors. eta vs tors. theta energy: -112.750
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: 7
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -1210.358701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.358701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.799076 (E_RNA)
where:
Base-Base interactions energy: -850.865
where: short stacking energy: -339.224
Base-Backbone interact. energy: 0.434
local terms energy: -361.368154
where:
bonds (distance) C4'-P energy: -60.428
bonds (distance) P-C4' energy: -69.153
flat angles C4'-P-C4' energy: -73.289
flat angles P-C4'-P energy: -55.236
tors. eta vs tors. theta energy: -103.263
Dist. restrs. and SS energy: 1.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -1176.005258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.005258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.831075 (E_RNA)
where:
Base-Base interactions energy: -828.060
where: short stacking energy: -340.178
Base-Backbone interact. energy: -0.723
local terms energy: -348.048136
where:
bonds (distance) C4'-P energy: -59.438
bonds (distance) P-C4' energy: -55.432
flat angles C4'-P-C4' energy: -78.513
flat angles P-C4'-P energy: -49.427
tors. eta vs tors. theta energy: -105.240
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: 10
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -1150.974412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.974412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.765274 (E_RNA)
where:
Base-Base interactions energy: -820.251
where: short stacking energy: -332.968
Base-Backbone interact. energy: 0.442
local terms energy: -331.955680
where:
bonds (distance) C4'-P energy: -47.387
bonds (distance) P-C4' energy: -57.937
flat angles C4'-P-C4' energy: -71.210
flat angles P-C4'-P energy: -46.762
tors. eta vs tors. theta energy: -108.660
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: 8, replica: 1
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -1072.770115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.770115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.970779 (E_RNA)
where:
Base-Base interactions energy: -765.900
where: short stacking energy: -298.502
Base-Backbone interact. energy: -0.394
local terms energy: -307.676710
where:
bonds (distance) C4'-P energy: -73.992
bonds (distance) P-C4' energy: -47.693
flat angles C4'-P-C4' energy: -62.114
flat angles P-C4'-P energy: -37.991
tors. eta vs tors. theta energy: -85.887
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: 9, replica: 3
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -1019.412472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.412472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.982478 (E_RNA)
where:
Base-Base interactions energy: -751.872
where: short stacking energy: -297.907
Base-Backbone interact. energy: -1.572
local terms energy: -268.538342
where:
bonds (distance) C4'-P energy: -43.544
bonds (distance) P-C4' energy: -50.091
flat angles C4'-P-C4' energy: -60.182
flat angles P-C4'-P energy: -27.824
tors. eta vs tors. theta energy: -86.897
Dist. restrs. and SS energy: 2.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -1011.544101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.544101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.273369 (E_RNA)
where:
Base-Base interactions energy: -725.001
where: short stacking energy: -281.722
Base-Backbone interact. energy: -1.791
local terms energy: -286.480744
where:
bonds (distance) C4'-P energy: -41.027
bonds (distance) P-C4' energy: -52.574
flat angles C4'-P-C4' energy: -70.985
flat angles P-C4'-P energy: -35.349
tors. eta vs tors. theta energy: -86.546
Dist. restrs. and SS energy: 1.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -1316.052185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.052185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.029660 (E_RNA)
where:
Base-Base interactions energy: -908.720
where: short stacking energy: -372.389
Base-Backbone interact. energy: -1.059
local terms energy: -407.249862
where:
bonds (distance) C4'-P energy: -75.108
bonds (distance) P-C4' energy: -68.117
flat angles C4'-P-C4' energy: -79.888
flat angles P-C4'-P energy: -63.639
tors. eta vs tors. theta energy: -120.498
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: 2, replica: 8
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -1291.427598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.427598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.471520 (E_RNA)
where:
Base-Base interactions energy: -904.057
where: short stacking energy: -380.483
Base-Backbone interact. energy: -0.587
local terms energy: -387.827220
where:
bonds (distance) C4'-P energy: -64.137
bonds (distance) P-C4' energy: -69.918
flat angles C4'-P-C4' energy: -80.811
flat angles P-C4'-P energy: -54.043
tors. eta vs tors. theta energy: -118.918
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: 3, replica: 2
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -1272.033885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.033885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.353451 (E_RNA)
where:
Base-Base interactions energy: -896.411
where: short stacking energy: -371.815
Base-Backbone interact. energy: -0.895
local terms energy: -376.047650
where:
bonds (distance) C4'-P energy: -70.392
bonds (distance) P-C4' energy: -69.091
flat angles C4'-P-C4' energy: -72.779
flat angles P-C4'-P energy: -44.886
tors. eta vs tors. theta energy: -118.899
Dist. restrs. and SS energy: 1.320 (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: 4
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -1244.495215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.495215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.051674 (E_RNA)
where:
Base-Base interactions energy: -894.677
where: short stacking energy: -368.025
Base-Backbone interact. energy: 0.033
local terms energy: -351.407599
where:
bonds (distance) C4'-P energy: -65.667
bonds (distance) P-C4' energy: -51.824
flat angles C4'-P-C4' energy: -76.677
flat angles P-C4'-P energy: -48.288
tors. eta vs tors. theta energy: -108.951
Dist. restrs. and SS energy: 1.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -1195.237465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.237465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.758114 (E_RNA)
where:
Base-Base interactions energy: -838.021
where: short stacking energy: -355.121
Base-Backbone interact. energy: -0.016
local terms energy: -358.720906
where:
bonds (distance) C4'-P energy: -65.532
bonds (distance) P-C4' energy: -60.650
flat angles C4'-P-C4' energy: -73.287
flat angles P-C4'-P energy: -50.271
tors. eta vs tors. theta energy: -108.981
Dist. restrs. and SS energy: 1.521 (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: 9
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -1155.773659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.773659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.282006 (E_RNA)
where:
Base-Base interactions energy: -813.359
where: short stacking energy: -317.848
Base-Backbone interact. energy: -2.193
local terms energy: -341.730497
where:
bonds (distance) C4'-P energy: -67.881
bonds (distance) P-C4' energy: -60.547
flat angles C4'-P-C4' energy: -69.248
flat angles P-C4'-P energy: -46.750
tors. eta vs tors. theta energy: -97.305
Dist. restrs. and SS energy: 1.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -1161.911102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.911102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.789363 (E_RNA)
where:
Base-Base interactions energy: -819.716
where: short stacking energy: -325.274
Base-Backbone interact. energy: -0.582
local terms energy: -342.490540
where:
bonds (distance) C4'-P energy: -54.827
bonds (distance) P-C4' energy: -65.001
flat angles C4'-P-C4' energy: -70.362
flat angles P-C4'-P energy: -46.686
tors. eta vs tors. theta energy: -105.613
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: 409
Temperature: 1.250000
Total energy: -1058.873627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.873627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.979778 (E_RNA)
where:
Base-Base interactions energy: -772.646
where: short stacking energy: -308.071
Base-Backbone interact. energy: 1.004
local terms energy: -288.338472
where:
bonds (distance) C4'-P energy: -45.510
bonds (distance) P-C4' energy: -56.132
flat angles C4'-P-C4' energy: -59.989
flat angles P-C4'-P energy: -41.939
tors. eta vs tors. theta energy: -84.768
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: 3
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -991.418137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.418137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.465444 (E_RNA)
where:
Base-Base interactions energy: -699.989
where: short stacking energy: -270.923
Base-Backbone interact. energy: 3.040
local terms energy: -297.516745
where:
bonds (distance) C4'-P energy: -59.856
bonds (distance) P-C4' energy: -56.602
flat angles C4'-P-C4' energy: -63.949
flat angles P-C4'-P energy: -35.555
tors. eta vs tors. theta energy: -81.555
Dist. restrs. and SS energy: 3.047 (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: 5
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -1014.567547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.567547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.424210 (E_RNA)
where:
Base-Base interactions energy: -720.740
where: short stacking energy: -274.519
Base-Backbone interact. energy: -0.702
local terms energy: -296.982187
where:
bonds (distance) C4'-P energy: -67.288
bonds (distance) P-C4' energy: -47.214
flat angles C4'-P-C4' energy: -71.618
flat angles P-C4'-P energy: -31.707
tors. eta vs tors. theta energy: -79.155
Dist. restrs. and SS energy: 3.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -1296.104277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.104277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.693375 (E_RNA)
where:
Base-Base interactions energy: -923.932
where: short stacking energy: -377.306
Base-Backbone interact. energy: -0.499
local terms energy: -372.262016
where:
bonds (distance) C4'-P energy: -61.685
bonds (distance) P-C4' energy: -62.933
flat angles C4'-P-C4' energy: -82.546
flat angles P-C4'-P energy: -55.410
tors. eta vs tors. theta energy: -109.687
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: 2, replica: 8
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -1295.172798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.172798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.965120 (E_RNA)
where:
Base-Base interactions energy: -916.682
where: short stacking energy: -383.946
Base-Backbone interact. energy: -1.254
local terms energy: -378.029657
where:
bonds (distance) C4'-P energy: -63.226
bonds (distance) P-C4' energy: -57.577
flat angles C4'-P-C4' energy: -80.709
flat angles P-C4'-P energy: -59.530
tors. eta vs tors. theta energy: -116.988
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: 3, replica: 4
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -1241.000237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.000237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.140073 (E_RNA)
where:
Base-Base interactions energy: -900.489
where: short stacking energy: -382.698
Base-Backbone interact. energy: -0.209
local terms energy: -341.441250
where:
bonds (distance) C4'-P energy: -64.222
bonds (distance) P-C4' energy: -50.013
flat angles C4'-P-C4' energy: -72.106
flat angles P-C4'-P energy: -47.340
tors. eta vs tors. theta energy: -107.760
Dist. restrs. and SS energy: 1.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -1247.734096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.734096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.300658 (E_RNA)
where:
Base-Base interactions energy: -876.482
where: short stacking energy: -362.827
Base-Backbone interact. energy: 0.356
local terms energy: -372.174703
where:
bonds (distance) C4'-P energy: -63.134
bonds (distance) P-C4' energy: -72.036
flat angles C4'-P-C4' energy: -73.653
flat angles P-C4'-P energy: -53.137
tors. eta vs tors. theta energy: -110.214
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: 5, replica: 7
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -1170.687267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.687267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.326123 (E_RNA)
where:
Base-Base interactions energy: -835.730
where: short stacking energy: -330.881
Base-Backbone interact. energy: -0.358
local terms energy: -336.237968
where:
bonds (distance) C4'-P energy: -62.235
bonds (distance) P-C4' energy: -58.295
flat angles C4'-P-C4' energy: -64.193
flat angles P-C4'-P energy: -42.620
tors. eta vs tors. theta energy: -108.895
Dist. restrs. and SS energy: 1.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -1156.057541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.057541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.544832 (E_RNA)
where:
Base-Base interactions energy: -826.304
where: short stacking energy: -333.493
Base-Backbone interact. energy: -1.611
local terms energy: -329.628944
where:
bonds (distance) C4'-P energy: -48.772
bonds (distance) P-C4' energy: -57.190
flat angles C4'-P-C4' energy: -68.799
flat angles P-C4'-P energy: -44.586
tors. eta vs tors. theta energy: -110.281
Dist. restrs. and SS energy: 1.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -1168.936518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.936518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.654384 (E_RNA)
where:
Base-Base interactions energy: -838.744
where: short stacking energy: -338.755
Base-Backbone interact. energy: -0.279
local terms energy: -331.632067
where:
bonds (distance) C4'-P energy: -55.664
bonds (distance) P-C4' energy: -50.784
flat angles C4'-P-C4' energy: -72.208
flat angles P-C4'-P energy: -50.321
tors. eta vs tors. theta energy: -102.655
Dist. restrs. and SS energy: 1.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -1096.415456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.415456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.118382 (E_RNA)
where:
Base-Base interactions energy: -774.965
where: short stacking energy: -311.711
Base-Backbone interact. energy: -0.300
local terms energy: -321.853413
where:
bonds (distance) C4'-P energy: -51.596
bonds (distance) P-C4' energy: -59.014
flat angles C4'-P-C4' energy: -68.687
flat angles P-C4'-P energy: -43.708
tors. eta vs tors. theta energy: -98.849
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: 5
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -1057.650013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.650013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.229678 (E_RNA)
where:
Base-Base interactions energy: -754.175
where: short stacking energy: -307.213
Base-Backbone interact. energy: -0.055
local terms energy: -308.000044
where:
bonds (distance) C4'-P energy: -56.528
bonds (distance) P-C4' energy: -46.492
flat angles C4'-P-C4' energy: -64.723
flat angles P-C4'-P energy: -46.956
tors. eta vs tors. theta energy: -93.302
Dist. restrs. and SS energy: 4.580 (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: 3
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -912.088328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.088328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.428469 (E_RNA)
where:
Base-Base interactions energy: -660.513
where: short stacking energy: -252.142
Base-Backbone interact. energy: -1.302
local terms energy: -262.613322
where:
bonds (distance) C4'-P energy: -38.619
bonds (distance) P-C4' energy: -70.736
flat angles C4'-P-C4' energy: -48.174
flat angles P-C4'-P energy: -36.460
tors. eta vs tors. theta energy: -68.624
Dist. restrs. and SS energy: 12.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -1289.648419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.648419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.828810 (E_RNA)
where:
Base-Base interactions energy: -887.623
where: short stacking energy: -369.368
Base-Backbone interact. energy: -0.486
local terms energy: -402.719899
where:
bonds (distance) C4'-P energy: -72.646
bonds (distance) P-C4' energy: -74.785
flat angles C4'-P-C4' energy: -80.690
flat angles P-C4'-P energy: -56.062
tors. eta vs tors. theta energy: -118.538
Dist. restrs. and SS energy: 1.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -1296.502671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.502671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.093452 (E_RNA)
where:
Base-Base interactions energy: -910.481
where: short stacking energy: -377.939
Base-Backbone interact. energy: 1.680
local terms energy: -389.292550
where:
bonds (distance) C4'-P energy: -60.389
bonds (distance) P-C4' energy: -74.126
flat angles C4'-P-C4' energy: -82.876
flat angles P-C4'-P energy: -54.613
tors. eta vs tors. theta energy: -117.289
Dist. restrs. and SS energy: 1.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -1240.934056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.934056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.791223 (E_RNA)
where:
Base-Base interactions energy: -876.224
where: short stacking energy: -356.972
Base-Backbone interact. energy: -0.599
local terms energy: -364.968157
where:
bonds (distance) C4'-P energy: -59.135
bonds (distance) P-C4' energy: -69.838
flat angles C4'-P-C4' energy: -66.178
flat angles P-C4'-P energy: -56.817
tors. eta vs tors. theta energy: -113.000
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: 4, replica: 2
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -1215.326971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.326971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.920046 (E_RNA)
where:
Base-Base interactions energy: -863.353
where: short stacking energy: -346.652
Base-Backbone interact. energy: -1.217
local terms energy: -351.350748
where:
bonds (distance) C4'-P energy: -63.314
bonds (distance) P-C4' energy: -56.841
flat angles C4'-P-C4' energy: -74.486
flat angles P-C4'-P energy: -56.512
tors. eta vs tors. theta energy: -100.197
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: 411
Temperature: 1.100000
Total energy: -1214.818901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.818901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.744125 (E_RNA)
where:
Base-Base interactions energy: -869.030
where: short stacking energy: -350.980
Base-Backbone interact. energy: 2.767
local terms energy: -350.906358
where:
bonds (distance) C4'-P energy: -57.664
bonds (distance) P-C4' energy: -55.864
flat angles C4'-P-C4' energy: -77.058
flat angles P-C4'-P energy: -47.405
tors. eta vs tors. theta energy: -112.915
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -1188.731284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.731284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.560065 (E_RNA)
where:
Base-Base interactions energy: -841.788
where: short stacking energy: -330.007
Base-Backbone interact. energy: -0.695
local terms energy: -349.076954
where:
bonds (distance) C4'-P energy: -64.417
bonds (distance) P-C4' energy: -54.900
flat angles C4'-P-C4' energy: -73.036
flat angles P-C4'-P energy: -50.867
tors. eta vs tors. theta energy: -105.857
Dist. restrs. and SS energy: 2.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -1114.136857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.136857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.257465 (E_RNA)
where:
Base-Base interactions energy: -782.540
where: short stacking energy: -320.850
Base-Backbone interact. energy: -0.395
local terms energy: -332.322467
where:
bonds (distance) C4'-P energy: -52.021
bonds (distance) P-C4' energy: -48.197
flat angles C4'-P-C4' energy: -83.433
flat angles P-C4'-P energy: -51.172
tors. eta vs tors. theta energy: -97.498
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: 5
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -1066.742187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.742187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.216031 (E_RNA)
where:
Base-Base interactions energy: -771.569
where: short stacking energy: -309.833
Base-Backbone interact. energy: -0.650
local terms energy: -296.996943
where:
bonds (distance) C4'-P energy: -56.073
bonds (distance) P-C4' energy: -50.030
flat angles C4'-P-C4' energy: -65.659
flat angles P-C4'-P energy: -35.019
tors. eta vs tors. theta energy: -90.215
Dist. restrs. and SS energy: 2.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -1066.705534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.705534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.591874 (E_RNA)
where:
Base-Base interactions energy: -761.438
where: short stacking energy: -303.746
Base-Backbone interact. energy: -0.210
local terms energy: -307.944441
where:
bonds (distance) C4'-P energy: -46.260
bonds (distance) P-C4' energy: -56.937
flat angles C4'-P-C4' energy: -66.968
flat angles P-C4'-P energy: -47.129
tors. eta vs tors. theta energy: -90.651
Dist. restrs. and SS energy: 2.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -945.723242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.723242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.539261 (E_RNA)
where:
Base-Base interactions energy: -693.183
where: short stacking energy: -265.721
Base-Backbone interact. energy: -0.638
local terms energy: -256.718090
where:
bonds (distance) C4'-P energy: -49.945
bonds (distance) P-C4' energy: -46.390
flat angles C4'-P-C4' energy: -47.747
flat angles P-C4'-P energy: -38.899
tors. eta vs tors. theta energy: -73.738
Dist. restrs. and SS energy: 4.816 (S_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: 412
Temperature: 0.900000
Total energy: -1307.827652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.827652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.513188 (E_RNA)
where:
Base-Base interactions energy: -938.056
where: short stacking energy: -385.885
Base-Backbone interact. energy: -1.007
local terms energy: -369.449768
where:
bonds (distance) C4'-P energy: -61.086
bonds (distance) P-C4' energy: -61.752
flat angles C4'-P-C4' energy: -69.175
flat angles P-C4'-P energy: -59.203
tors. eta vs tors. theta energy: -118.234
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: 2, replica: 6
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -1273.625256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.625256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.361990 (E_RNA)
where:
Base-Base interactions energy: -890.745
where: short stacking energy: -366.768
Base-Backbone interact. energy: -0.715
local terms energy: -382.902607
where:
bonds (distance) C4'-P energy: -65.414
bonds (distance) P-C4' energy: -64.733
flat angles C4'-P-C4' energy: -87.372
flat angles P-C4'-P energy: -52.372
tors. eta vs tors. theta energy: -113.012
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: 3, replica: 4
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -1246.967173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.967173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.355537 (E_RNA)
where:
Base-Base interactions energy: -882.652
where: short stacking energy: -361.512
Base-Backbone interact. energy: -0.974
local terms energy: -364.728896
where:
bonds (distance) C4'-P energy: -66.964
bonds (distance) P-C4' energy: -64.130
flat angles C4'-P-C4' energy: -74.314
flat angles P-C4'-P energy: -50.416
tors. eta vs tors. theta energy: -108.905
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: 4, replica: 2
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -1235.574378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.574378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.649666 (E_RNA)
where:
Base-Base interactions energy: -876.609
where: short stacking energy: -360.501
Base-Backbone interact. energy: 1.642
local terms energy: -361.682733
where:
bonds (distance) C4'-P energy: -64.261
bonds (distance) P-C4' energy: -65.097
flat angles C4'-P-C4' energy: -64.820
flat angles P-C4'-P energy: -52.666
tors. eta vs tors. theta energy: -114.838
Dist. restrs. and SS energy: 1.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -1209.039922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.039922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.282578 (E_RNA)
where:
Base-Base interactions energy: -872.320
where: short stacking energy: -356.976
Base-Backbone interact. energy: -0.333
local terms energy: -337.629355
where:
bonds (distance) C4'-P energy: -54.483
bonds (distance) P-C4' energy: -66.756
flat angles C4'-P-C4' energy: -62.527
flat angles P-C4'-P energy: -48.238
tors. eta vs tors. theta energy: -105.625
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: 10
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -1184.855917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.855917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.683325 (E_RNA)
where:
Base-Base interactions energy: -823.524
where: short stacking energy: -332.120
Base-Backbone interact. energy: -0.829
local terms energy: -363.330736
where:
bonds (distance) C4'-P energy: -71.511
bonds (distance) P-C4' energy: -65.073
flat angles C4'-P-C4' energy: -78.772
flat angles P-C4'-P energy: -47.753
tors. eta vs tors. theta energy: -100.222
Dist. restrs. and SS energy: 2.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -1109.880754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.880754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.769466 (E_RNA)
where:
Base-Base interactions energy: -808.509
where: short stacking energy: -326.762
Base-Backbone interact. energy: -0.370
local terms energy: -301.890495
where:
bonds (distance) C4'-P energy: -50.531
bonds (distance) P-C4' energy: -43.642
flat angles C4'-P-C4' energy: -67.266
flat angles P-C4'-P energy: -43.409
tors. eta vs tors. theta energy: -97.041
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: 8, replica: 9
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -1124.530033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.530033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.170686 (E_RNA)
where:
Base-Base interactions energy: -804.919
where: short stacking energy: -322.293
Base-Backbone interact. energy: -0.477
local terms energy: -320.774067
where:
bonds (distance) C4'-P energy: -49.480
bonds (distance) P-C4' energy: -55.502
flat angles C4'-P-C4' energy: -69.051
flat angles P-C4'-P energy: -49.255
tors. eta vs tors. theta energy: -97.487
Dist. restrs. and SS energy: 1.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -1042.078857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.078857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.318939 (E_RNA)
where:
Base-Base interactions energy: -768.237
where: short stacking energy: -307.459
Base-Backbone interact. energy: -0.709
local terms energy: -274.373114
where:
bonds (distance) C4'-P energy: -52.230
bonds (distance) P-C4' energy: -46.740
flat angles C4'-P-C4' energy: -56.356
flat angles P-C4'-P energy: -29.275
tors. eta vs tors. theta energy: -89.773
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: 10, replica: 3
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -949.339170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.339170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.102840 (E_RNA)
where:
Base-Base interactions energy: -675.855
where: short stacking energy: -245.495
Base-Backbone interact. energy: 1.826
local terms energy: -281.073483
where:
bonds (distance) C4'-P energy: -51.465
bonds (distance) P-C4' energy: -61.222
flat angles C4'-P-C4' energy: -58.371
flat angles P-C4'-P energy: -46.170
tors. eta vs tors. theta energy: -63.845
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: 1, replica: 8
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -1307.565401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.565401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.200285 (E_RNA)
where:
Base-Base interactions energy: -932.102
where: short stacking energy: -384.654
Base-Backbone interact. energy: -0.972
local terms energy: -375.126223
where:
bonds (distance) C4'-P energy: -55.123
bonds (distance) P-C4' energy: -63.648
flat angles C4'-P-C4' energy: -82.066
flat angles P-C4'-P energy: -60.663
tors. eta vs tors. theta energy: -113.626
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -1280.496751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.496751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.041738 (E_RNA)
where:
Base-Base interactions energy: -888.354
where: short stacking energy: -369.217
Base-Backbone interact. energy: -0.268
local terms energy: -392.419343
where:
bonds (distance) C4'-P energy: -60.549
bonds (distance) P-C4' energy: -75.296
flat angles C4'-P-C4' energy: -76.869
flat angles P-C4'-P energy: -61.762
tors. eta vs tors. theta energy: -117.943
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: 3, replica: 6
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -1241.870804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.870804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.328354 (E_RNA)
where:
Base-Base interactions energy: -879.718
where: short stacking energy: -364.313
Base-Backbone interact. energy: 5.183
local terms energy: -367.793171
where:
bonds (distance) C4'-P energy: -62.271
bonds (distance) P-C4' energy: -60.494
flat angles C4'-P-C4' energy: -77.954
flat angles P-C4'-P energy: -51.893
tors. eta vs tors. theta energy: -115.181
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -1234.450019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.450019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.313406 (E_RNA)
where:
Base-Base interactions energy: -864.667
where: short stacking energy: -357.006
Base-Backbone interact. energy: -0.726
local terms energy: -369.920879
where:
bonds (distance) C4'-P energy: -60.679
bonds (distance) P-C4' energy: -68.359
flat angles C4'-P-C4' energy: -74.057
flat angles P-C4'-P energy: -52.829
tors. eta vs tors. theta energy: -113.997
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: 5, replica: 7
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -1220.887124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.887124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.529537 (E_RNA)
where:
Base-Base interactions energy: -851.022
where: short stacking energy: -339.914
Base-Backbone interact. energy: 0.775
local terms energy: -372.282568
where:
bonds (distance) C4'-P energy: -67.979
bonds (distance) P-C4' energy: -65.242
flat angles C4'-P-C4' energy: -79.306
flat angles P-C4'-P energy: -53.565
tors. eta vs tors. theta energy: -106.192
Dist. restrs. and SS energy: 1.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -1192.708238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.708238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.561312 (E_RNA)
where:
Base-Base interactions energy: -858.066
where: short stacking energy: -349.672
Base-Backbone interact. energy: 1.033
local terms energy: -340.529144
where:
bonds (distance) C4'-P energy: -58.455
bonds (distance) P-C4' energy: -58.629
flat angles C4'-P-C4' energy: -69.133
flat angles P-C4'-P energy: -54.051
tors. eta vs tors. theta energy: -100.260
Dist. restrs. and SS energy: 4.853 (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: 5
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -1103.955246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.955246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.956660 (E_RNA)
where:
Base-Base interactions energy: -796.522
where: short stacking energy: -319.523
Base-Backbone interact. energy: -0.625
local terms energy: -307.809925
where:
bonds (distance) C4'-P energy: -47.942
bonds (distance) P-C4' energy: -37.666
flat angles C4'-P-C4' energy: -71.965
flat angles P-C4'-P energy: -55.487
tors. eta vs tors. theta energy: -94.750
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: 8, replica: 9
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -1145.087831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.087831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.484693 (E_RNA)
where:
Base-Base interactions energy: -820.076
where: short stacking energy: -336.970
Base-Backbone interact. energy: 1.238
local terms energy: -327.646864
where:
bonds (distance) C4'-P energy: -48.152
bonds (distance) P-C4' energy: -44.389
flat angles C4'-P-C4' energy: -71.573
flat angles P-C4'-P energy: -54.822
tors. eta vs tors. theta energy: -108.709
Dist. restrs. and SS energy: 1.397 (S_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: -1087.104078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.104078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.901088 (E_RNA)
where:
Base-Base interactions energy: -791.318
where: short stacking energy: -316.909
Base-Backbone interact. energy: -0.740
local terms energy: -296.842478
where:
bonds (distance) C4'-P energy: -47.976
bonds (distance) P-C4' energy: -50.385
flat angles C4'-P-C4' energy: -65.060
flat angles P-C4'-P energy: -37.408
tors. eta vs tors. theta energy: -96.013
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: 3
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -962.028530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.028530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.590869 (E_RNA)
where:
Base-Base interactions energy: -681.055
where: short stacking energy: -265.690
Base-Backbone interact. energy: 1.769
local terms energy: -287.304248
where:
bonds (distance) C4'-P energy: -54.462
bonds (distance) P-C4' energy: -58.058
flat angles C4'-P-C4' energy: -65.452
flat angles P-C4'-P energy: -39.620
tors. eta vs tors. theta energy: -69.712
Dist. restrs. and SS energy: 4.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -1335.665356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.665356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.594158 (E_RNA)
where:
Base-Base interactions energy: -931.539
where: short stacking energy: -383.728
Base-Backbone interact. energy: -1.341
local terms energy: -403.713874
where:
bonds (distance) C4'-P energy: -66.884
bonds (distance) P-C4' energy: -70.404
flat angles C4'-P-C4' energy: -79.307
flat angles P-C4'-P energy: -66.254
tors. eta vs tors. theta energy: -120.865
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: 2, replica: 4
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -1272.658214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.658214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.436991 (E_RNA)
where:
Base-Base interactions energy: -904.711
where: short stacking energy: -372.845
Base-Backbone interact. energy: -0.774
local terms energy: -367.952465
where:
bonds (distance) C4'-P energy: -60.685
bonds (distance) P-C4' energy: -72.280
flat angles C4'-P-C4' energy: -73.498
flat angles P-C4'-P energy: -51.284
tors. eta vs tors. theta energy: -110.205
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: 3, replica: 2
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -1243.763635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.763635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.905139 (E_RNA)
where:
Base-Base interactions energy: -865.040
where: short stacking energy: -376.040
Base-Backbone interact. energy: 0.470
local terms energy: -380.335890
where:
bonds (distance) C4'-P energy: -59.808
bonds (distance) P-C4' energy: -61.398
flat angles C4'-P-C4' energy: -74.856
flat angles P-C4'-P energy: -65.648
tors. eta vs tors. theta energy: -118.626
Dist. restrs. and SS energy: 1.142 (S_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: 414
Temperature: 1.050000
Total energy: -1206.062295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.062295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.042703 (E_RNA)
where:
Base-Base interactions energy: -871.960
where: short stacking energy: -357.820
Base-Backbone interact. energy: 1.766
local terms energy: -336.847926
where:
bonds (distance) C4'-P energy: -48.925
bonds (distance) P-C4' energy: -54.468
flat angles C4'-P-C4' energy: -78.963
flat angles P-C4'-P energy: -48.707
tors. eta vs tors. theta energy: -105.785
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: 5, replica: 7
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -1209.107364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.107364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.748557 (E_RNA)
where:
Base-Base interactions energy: -869.061
where: short stacking energy: -363.657
Base-Backbone interact. energy: 1.220
local terms energy: -342.907940
where:
bonds (distance) C4'-P energy: -59.082
bonds (distance) P-C4' energy: -53.418
flat angles C4'-P-C4' energy: -72.107
flat angles P-C4'-P energy: -48.372
tors. eta vs tors. theta energy: -109.928
Dist. restrs. and SS energy: 1.641 (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: 10
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -1147.492655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.492655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.460531 (E_RNA)
where:
Base-Base interactions energy: -826.957
where: short stacking energy: -340.879
Base-Backbone interact. energy: -1.002
local terms energy: -321.501192
where:
bonds (distance) C4'-P energy: -60.680
bonds (distance) P-C4' energy: -49.063
flat angles C4'-P-C4' energy: -65.824
flat angles P-C4'-P energy: -44.187
tors. eta vs tors. theta energy: -101.747
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: 7, replica: 9
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -1117.842641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.842641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.491443 (E_RNA)
where:
Base-Base interactions energy: -792.571
where: short stacking energy: -306.841
Base-Backbone interact. energy: -1.350
local terms energy: -327.570143
where:
bonds (distance) C4'-P energy: -61.228
bonds (distance) P-C4' energy: -60.608
flat angles C4'-P-C4' energy: -64.546
flat angles P-C4'-P energy: -45.091
tors. eta vs tors. theta energy: -96.097
Dist. restrs. and SS energy: 3.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -1091.471001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.471001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.639858 (E_RNA)
where:
Base-Base interactions energy: -774.631
where: short stacking energy: -308.517
Base-Backbone interact. energy: -0.463
local terms energy: -317.546081
where:
bonds (distance) C4'-P energy: -56.064
bonds (distance) P-C4' energy: -60.243
flat angles C4'-P-C4' energy: -77.531
flat angles P-C4'-P energy: -39.382
tors. eta vs tors. theta energy: -84.326
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: 9, replica: 1
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -1057.058930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.058930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.033056 (E_RNA)
where:
Base-Base interactions energy: -755.231
where: short stacking energy: -302.955
Base-Backbone interact. energy: -0.450
local terms energy: -303.352118
where:
bonds (distance) C4'-P energy: -61.004
bonds (distance) P-C4' energy: -50.653
flat angles C4'-P-C4' energy: -60.732
flat angles P-C4'-P energy: -37.449
tors. eta vs tors. theta energy: -93.514
Dist. restrs. and SS energy: 1.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -951.534608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.534608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.938111 (E_RNA)
where:
Base-Base interactions energy: -693.368
where: short stacking energy: -280.651
Base-Backbone interact. energy: -0.441
local terms energy: -266.128747
where:
bonds (distance) C4'-P energy: -45.847
bonds (distance) P-C4' energy: -53.308
flat angles C4'-P-C4' energy: -52.294
flat angles P-C4'-P energy: -35.835
tors. eta vs tors. theta energy: -78.844
Dist. restrs. and SS energy: 8.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -1305.799765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.799765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.997136 (E_RNA)
where:
Base-Base interactions energy: -917.737
where: short stacking energy: -377.275
Base-Backbone interact. energy: -0.881
local terms energy: -388.379500
where:
bonds (distance) C4'-P energy: -70.416
bonds (distance) P-C4' energy: -67.320
flat angles C4'-P-C4' energy: -68.475
flat angles P-C4'-P energy: -59.478
tors. eta vs tors. theta energy: -122.690
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: 2, replica: 2
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -1267.057650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.057650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.751789 (E_RNA)
where:
Base-Base interactions energy: -895.014
where: short stacking energy: -375.831
Base-Backbone interact. energy: -0.940
local terms energy: -371.797822
where:
bonds (distance) C4'-P energy: -55.354
bonds (distance) P-C4' energy: -67.717
flat angles C4'-P-C4' energy: -76.116
flat angles P-C4'-P energy: -56.766
tors. eta vs tors. theta energy: -115.846
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: 3, replica: 4
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -1263.323817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.323817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.018106 (E_RNA)
where:
Base-Base interactions energy: -886.009
where: short stacking energy: -367.421
Base-Backbone interact. energy: -1.611
local terms energy: -376.397622
where:
bonds (distance) C4'-P energy: -59.635
bonds (distance) P-C4' energy: -64.041
flat angles C4'-P-C4' energy: -81.732
flat angles P-C4'-P energy: -55.704
tors. eta vs tors. theta energy: -115.286
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: 4, replica: 6
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -1227.463451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.463451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.791672 (E_RNA)
where:
Base-Base interactions energy: -859.580
where: short stacking energy: -349.590
Base-Backbone interact. energy: -1.437
local terms energy: -366.774966
where:
bonds (distance) C4'-P energy: -61.083
bonds (distance) P-C4' energy: -69.745
flat angles C4'-P-C4' energy: -73.571
flat angles P-C4'-P energy: -57.563
tors. eta vs tors. theta energy: -104.813
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: 5, replica: 7
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -1222.742970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.742970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.831137 (E_RNA)
where:
Base-Base interactions energy: -882.645
where: short stacking energy: -363.550
Base-Backbone interact. energy: -0.631
local terms energy: -340.555486
where:
bonds (distance) C4'-P energy: -58.589
bonds (distance) P-C4' energy: -46.531
flat angles C4'-P-C4' energy: -66.783
flat angles P-C4'-P energy: -54.418
tors. eta vs tors. theta energy: -114.236
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: 6, replica: 9
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -1157.422374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.422374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.308178 (E_RNA)
where:
Base-Base interactions energy: -802.142
where: short stacking energy: -323.946
Base-Backbone interact. energy: -0.679
local terms energy: -355.486670
where:
bonds (distance) C4'-P energy: -68.568
bonds (distance) P-C4' energy: -60.968
flat angles C4'-P-C4' energy: -74.334
flat angles P-C4'-P energy: -43.952
tors. eta vs tors. theta energy: -107.665
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: 7, replica: 10
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -1135.763159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.763159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.425078 (E_RNA)
where:
Base-Base interactions energy: -825.236
where: short stacking energy: -333.056
Base-Backbone interact. energy: 0.833
local terms energy: -313.022293
where:
bonds (distance) C4'-P energy: -57.474
bonds (distance) P-C4' energy: -60.794
flat angles C4'-P-C4' energy: -64.139
flat angles P-C4'-P energy: -28.678
tors. eta vs tors. theta energy: -101.938
Dist. restrs. and SS energy: 1.662 (S_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: 415
Temperature: 1.250000
Total energy: -1106.908415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.908415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.146404 (E_RNA)
where:
Base-Base interactions energy: -785.995
where: short stacking energy: -325.025
Base-Backbone interact. energy: -0.474
local terms energy: -321.677522
where:
bonds (distance) C4'-P energy: -60.384
bonds (distance) P-C4' energy: -45.320
flat angles C4'-P-C4' energy: -69.138
flat angles P-C4'-P energy: -52.073
tors. eta vs tors. theta energy: -94.763
Dist. restrs. and SS energy: 1.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -1090.503702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.503702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.494122 (E_RNA)
where:
Base-Base interactions energy: -793.961
where: short stacking energy: -303.457
Base-Backbone interact. energy: 0.099
local terms energy: -297.632967
where:
bonds (distance) C4'-P energy: -51.233
bonds (distance) P-C4' energy: -54.195
flat angles C4'-P-C4' energy: -61.153
flat angles P-C4'-P energy: -44.374
tors. eta vs tors. theta energy: -86.678
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: 3
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -932.536351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.536351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.470809 (E_RNA)
where:
Base-Base interactions energy: -671.942
where: short stacking energy: -262.120
Base-Backbone interact. energy: 0.265
local terms energy: -269.794533
where:
bonds (distance) C4'-P energy: -57.052
bonds (distance) P-C4' energy: -47.009
flat angles C4'-P-C4' energy: -58.872
flat angles P-C4'-P energy: -33.531
tors. eta vs tors. theta energy: -73.332
Dist. restrs. and SS energy: 8.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -1298.759436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.759436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.341240 (E_RNA)
where:
Base-Base interactions energy: -924.922
where: short stacking energy: -372.375
Base-Backbone interact. energy: 1.539
local terms energy: -375.958180
where:
bonds (distance) C4'-P energy: -61.469
bonds (distance) P-C4' energy: -68.707
flat angles C4'-P-C4' energy: -76.837
flat angles P-C4'-P energy: -61.053
tors. eta vs tors. theta energy: -107.893
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -1264.353581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.353581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.663540 (E_RNA)
where:
Base-Base interactions energy: -895.975
where: short stacking energy: -367.533
Base-Backbone interact. energy: -1.241
local terms energy: -368.447398
where:
bonds (distance) C4'-P energy: -69.082
bonds (distance) P-C4' energy: -60.511
flat angles C4'-P-C4' energy: -72.029
flat angles P-C4'-P energy: -57.164
tors. eta vs tors. theta energy: -109.663
Dist. restrs. and SS energy: 1.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -1262.779102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.779102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.409991 (E_RNA)
where:
Base-Base interactions energy: -893.447
where: short stacking energy: -367.577
Base-Backbone interact. energy: 2.149
local terms energy: -372.112220
where:
bonds (distance) C4'-P energy: -63.897
bonds (distance) P-C4' energy: -65.598
flat angles C4'-P-C4' energy: -77.071
flat angles P-C4'-P energy: -47.889
tors. eta vs tors. theta energy: -117.657
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: 4, replica: 6
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -1224.795994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.795994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.702661 (E_RNA)
where:
Base-Base interactions energy: -874.522
where: short stacking energy: -368.694
Base-Backbone interact. energy: 0.262
local terms energy: -351.443385
where:
bonds (distance) C4'-P energy: -70.724
bonds (distance) P-C4' energy: -56.206
flat angles C4'-P-C4' energy: -72.446
flat angles P-C4'-P energy: -43.803
tors. eta vs tors. theta energy: -108.264
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: 5, replica: 7
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -1193.131813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.131813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.292299 (E_RNA)
where:
Base-Base interactions energy: -839.346
where: short stacking energy: -351.892
Base-Backbone interact. energy: -2.150
local terms energy: -352.797079
where:
bonds (distance) C4'-P energy: -61.965
bonds (distance) P-C4' energy: -57.520
flat angles C4'-P-C4' energy: -69.693
flat angles P-C4'-P energy: -54.678
tors. eta vs tors. theta energy: -108.942
Dist. restrs. and SS energy: 1.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -1165.570834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.570834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.844400 (E_RNA)
where:
Base-Base interactions energy: -815.544
where: short stacking energy: -325.430
Base-Backbone interact. energy: -0.944
local terms energy: -350.356727
where:
bonds (distance) C4'-P energy: -64.731
bonds (distance) P-C4' energy: -56.057
flat angles C4'-P-C4' energy: -69.134
flat angles P-C4'-P energy: -51.753
tors. eta vs tors. theta energy: -108.682
Dist. restrs. and SS energy: 1.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -1120.028084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.028084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.655788 (E_RNA)
where:
Base-Base interactions energy: -806.542
where: short stacking energy: -315.203
Base-Backbone interact. energy: -0.723
local terms energy: -313.390065
where:
bonds (distance) C4'-P energy: -49.813
bonds (distance) P-C4' energy: -60.178
flat angles C4'-P-C4' energy: -57.649
flat angles P-C4'-P energy: -46.154
tors. eta vs tors. theta energy: -99.596
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: 10
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -1132.021021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.021021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.440548 (E_RNA)
where:
Base-Base interactions energy: -786.779
where: short stacking energy: -324.359
Base-Backbone interact. energy: 1.650
local terms energy: -348.311752
where:
bonds (distance) C4'-P energy: -53.261
bonds (distance) P-C4' energy: -67.364
flat angles C4'-P-C4' energy: -78.087
flat angles P-C4'-P energy: -47.006
tors. eta vs tors. theta energy: -102.593
Dist. restrs. and SS energy: 1.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -1072.561899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.561899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.218809 (E_RNA)
where:
Base-Base interactions energy: -777.763
where: short stacking energy: -313.767
Base-Backbone interact. energy: 1.684
local terms energy: -297.140303
where:
bonds (distance) C4'-P energy: -52.130
bonds (distance) P-C4' energy: -53.015
flat angles C4'-P-C4' energy: -62.269
flat angles P-C4'-P energy: -42.737
tors. eta vs tors. theta energy: -86.990
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: 10, replica: 3
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -951.207681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.207681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.452290 (E_RNA)
where:
Base-Base interactions energy: -693.413
where: short stacking energy: -261.900
Base-Backbone interact. energy: -2.416
local terms energy: -262.623066
where:
bonds (distance) C4'-P energy: -49.752
bonds (distance) P-C4' energy: -42.436
flat angles C4'-P-C4' energy: -69.015
flat angles P-C4'-P energy: -36.227
tors. eta vs tors. theta energy: -65.193
Dist. restrs. and SS energy: 7.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -1301.175782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.175782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.520362 (E_RNA)
where:
Base-Base interactions energy: -922.571
where: short stacking energy: -388.800
Base-Backbone interact. energy: -1.337
local terms energy: -377.612257
where:
bonds (distance) C4'-P energy: -64.751
bonds (distance) P-C4' energy: -71.034
flat angles C4'-P-C4' energy: -70.587
flat angles P-C4'-P energy: -57.717
tors. eta vs tors. theta energy: -113.524
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: 4
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -1290.340490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.340490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.058472 (E_RNA)
where:
Base-Base interactions energy: -909.123
where: short stacking energy: -382.162
Base-Backbone interact. energy: -0.451
local terms energy: -381.484311
where:
bonds (distance) C4'-P energy: -70.743
bonds (distance) P-C4' energy: -63.731
flat angles C4'-P-C4' energy: -76.908
flat angles P-C4'-P energy: -60.140
tors. eta vs tors. theta energy: -109.962
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: 3, replica: 2
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -1248.786227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.786227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.109128 (E_RNA)
where:
Base-Base interactions energy: -869.023
where: short stacking energy: -341.680
Base-Backbone interact. energy: -0.903
local terms energy: -380.183136
where:
bonds (distance) C4'-P energy: -70.642
bonds (distance) P-C4' energy: -66.318
flat angles C4'-P-C4' energy: -77.143
flat angles P-C4'-P energy: -64.136
tors. eta vs tors. theta energy: -101.945
Dist. restrs. and SS energy: 1.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -1217.211192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.211192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.857749 (E_RNA)
where:
Base-Base interactions energy: -866.851
where: short stacking energy: -342.532
Base-Backbone interact. energy: 0.712
local terms energy: -351.719432
where:
bonds (distance) C4'-P energy: -64.809
bonds (distance) P-C4' energy: -61.299
flat angles C4'-P-C4' energy: -73.051
flat angles P-C4'-P energy: -54.253
tors. eta vs tors. theta energy: -98.308
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: 5, replica: 6
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -1211.885791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.885791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.983881 (E_RNA)
where:
Base-Base interactions energy: -855.460
where: short stacking energy: -367.711
Base-Backbone interact. energy: -0.072
local terms energy: -357.451989
where:
bonds (distance) C4'-P energy: -61.032
bonds (distance) P-C4' energy: -63.230
flat angles C4'-P-C4' energy: -73.643
flat angles P-C4'-P energy: -52.596
tors. eta vs tors. theta energy: -106.952
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: 6, replica: 9
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -1155.239608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.239608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.248113 (E_RNA)
where:
Base-Base interactions energy: -829.918
where: short stacking energy: -334.284
Base-Backbone interact. energy: 1.456
local terms energy: -327.786372
where:
bonds (distance) C4'-P energy: -58.609
bonds (distance) P-C4' energy: -58.407
flat angles C4'-P-C4' energy: -64.477
flat angles P-C4'-P energy: -45.866
tors. eta vs tors. theta energy: -100.427
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: 7, replica: 5
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -1111.797345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.797345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.060054 (E_RNA)
where:
Base-Base interactions energy: -815.838
where: short stacking energy: -312.028
Base-Backbone interact. energy: 2.558
local terms energy: -300.780327
where:
bonds (distance) C4'-P energy: -52.813
bonds (distance) P-C4' energy: -56.629
flat angles C4'-P-C4' energy: -56.838
flat angles P-C4'-P energy: -36.548
tors. eta vs tors. theta energy: -97.952
Dist. restrs. and SS energy: 2.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -1073.491003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.491003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.976309 (E_RNA)
where:
Base-Base interactions energy: -747.289
where: short stacking energy: -301.512
Base-Backbone interact. energy: 1.452
local terms energy: -330.138858
where:
bonds (distance) C4'-P energy: -59.587
bonds (distance) P-C4' energy: -58.736
flat angles C4'-P-C4' energy: -72.764
flat angles P-C4'-P energy: -46.883
tors. eta vs tors. theta energy: -92.169
Dist. restrs. and SS energy: 2.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -1075.330232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.330232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.151688 (E_RNA)
where:
Base-Base interactions energy: -762.992
where: short stacking energy: -294.752
Base-Backbone interact. energy: -1.088
local terms energy: -312.071232
where:
bonds (distance) C4'-P energy: -55.134
bonds (distance) P-C4' energy: -46.096
flat angles C4'-P-C4' energy: -70.858
flat angles P-C4'-P energy: -50.424
tors. eta vs tors. theta energy: -89.561
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: 10, replica: 3
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -946.213549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.213549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.362338 (E_RNA)
where:
Base-Base interactions energy: -699.983
where: short stacking energy: -270.902
Base-Backbone interact. energy: -0.693
local terms energy: -249.686331
where:
bonds (distance) C4'-P energy: -51.991
bonds (distance) P-C4' energy: -46.957
flat angles C4'-P-C4' energy: -55.496
flat angles P-C4'-P energy: -25.534
tors. eta vs tors. theta energy: -69.708
Dist. restrs. and SS energy: 4.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -1289.637116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.637116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.785698 (E_RNA)
where:
Base-Base interactions energy: -907.107
where: short stacking energy: -375.139
Base-Backbone interact. energy: -0.462
local terms energy: -383.216203
where:
bonds (distance) C4'-P energy: -66.520
bonds (distance) P-C4' energy: -71.859
flat angles C4'-P-C4' energy: -72.991
flat angles P-C4'-P energy: -59.225
tors. eta vs tors. theta energy: -112.622
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: 2, replica: 4
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -1302.777669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.777669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.727317 (E_RNA)
where:
Base-Base interactions energy: -917.361
where: short stacking energy: -370.842
Base-Backbone interact. energy: -0.996
local terms energy: -385.369827
where:
bonds (distance) C4'-P energy: -65.382
bonds (distance) P-C4' energy: -68.971
flat angles C4'-P-C4' energy: -77.274
flat angles P-C4'-P energy: -52.584
tors. eta vs tors. theta energy: -121.159
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: 3, replica: 7
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -1264.019569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.019569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.000138 (E_RNA)
where:
Base-Base interactions energy: -901.049
where: short stacking energy: -377.086
Base-Backbone interact. energy: -0.337
local terms energy: -363.613710
where:
bonds (distance) C4'-P energy: -58.683
bonds (distance) P-C4' energy: -71.160
flat angles C4'-P-C4' energy: -73.645
flat angles P-C4'-P energy: -45.056
tors. eta vs tors. theta energy: -115.070
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: 4, replica: 2
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -1230.285031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.285031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.806686 (E_RNA)
where:
Base-Base interactions energy: -872.918
where: short stacking energy: -366.255
Base-Backbone interact. energy: -1.556
local terms energy: -357.333184
where:
bonds (distance) C4'-P energy: -60.884
bonds (distance) P-C4' energy: -63.377
flat angles C4'-P-C4' energy: -70.488
flat angles P-C4'-P energy: -49.889
tors. eta vs tors. theta energy: -112.694
Dist. restrs. and SS energy: 1.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -1201.037439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.037439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.657277 (E_RNA)
where:
Base-Base interactions energy: -845.516
where: short stacking energy: -322.915
Base-Backbone interact. energy: -0.908
local terms energy: -355.233806
where:
bonds (distance) C4'-P energy: -64.472
bonds (distance) P-C4' energy: -58.065
flat angles C4'-P-C4' energy: -75.541
flat angles P-C4'-P energy: -48.361
tors. eta vs tors. theta energy: -108.796
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -1184.168578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.168578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.509750 (E_RNA)
where:
Base-Base interactions energy: -841.298
where: short stacking energy: -326.270
Base-Backbone interact. energy: -1.001
local terms energy: -343.211164
where:
bonds (distance) C4'-P energy: -54.042
bonds (distance) P-C4' energy: -58.421
flat angles C4'-P-C4' energy: -76.009
flat angles P-C4'-P energy: -53.473
tors. eta vs tors. theta energy: -101.267
Dist. restrs. and SS energy: 1.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -1107.215767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.215767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.269932 (E_RNA)
where:
Base-Base interactions energy: -797.138
where: short stacking energy: -315.761
Base-Backbone interact. energy: -1.995
local terms energy: -310.136623
where:
bonds (distance) C4'-P energy: -53.978
bonds (distance) P-C4' energy: -62.388
flat angles C4'-P-C4' energy: -70.213
flat angles P-C4'-P energy: -34.910
tors. eta vs tors. theta energy: -88.648
Dist. restrs. and SS energy: 2.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -1088.583615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.583615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.819882 (E_RNA)
where:
Base-Base interactions energy: -777.533
where: short stacking energy: -316.112
Base-Backbone interact. energy: -0.313
local terms energy: -312.973750
where:
bonds (distance) C4'-P energy: -55.658
bonds (distance) P-C4' energy: -55.953
flat angles C4'-P-C4' energy: -62.888
flat angles P-C4'-P energy: -43.038
tors. eta vs tors. theta energy: -95.436
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: 9, replica: 1
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -1072.273479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.273479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.946463 (E_RNA)
where:
Base-Base interactions energy: -759.895
where: short stacking energy: -306.792
Base-Backbone interact. energy: 0.578
local terms energy: -314.629734
where:
bonds (distance) C4'-P energy: -55.983
bonds (distance) P-C4' energy: -59.213
flat angles C4'-P-C4' energy: -66.785
flat angles P-C4'-P energy: -39.416
tors. eta vs tors. theta energy: -93.233
Dist. restrs. and SS energy: 1.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -988.950493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.950493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.223281 (E_RNA)
where:
Base-Base interactions energy: -697.476
where: short stacking energy: -281.003
Base-Backbone interact. energy: -1.592
local terms energy: -292.155275
where:
bonds (distance) C4'-P energy: -50.054
bonds (distance) P-C4' energy: -57.612
flat angles C4'-P-C4' energy: -61.373
flat angles P-C4'-P energy: -37.351
tors. eta vs tors. theta energy: -85.765
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: 1, replica: 8
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -1284.053346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.053346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.884405 (E_RNA)
where:
Base-Base interactions energy: -899.910
where: short stacking energy: -361.766
Base-Backbone interact. energy: -0.939
local terms energy: -384.036027
where:
bonds (distance) C4'-P energy: -69.147
bonds (distance) P-C4' energy: -72.977
flat angles C4'-P-C4' energy: -77.515
flat angles P-C4'-P energy: -54.598
tors. eta vs tors. theta energy: -109.798
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: 2, replica: 4
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -1292.518977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.518977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.152308 (E_RNA)
where:
Base-Base interactions energy: -895.160
where: short stacking energy: -374.853
Base-Backbone interact. energy: -0.793
local terms energy: -397.199799
where:
bonds (distance) C4'-P energy: -74.598
bonds (distance) P-C4' energy: -70.723
flat angles C4'-P-C4' energy: -79.371
flat angles P-C4'-P energy: -51.876
tors. eta vs tors. theta energy: -120.630
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: 3, replica: 7
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -1263.547627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.547627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.300626 (E_RNA)
where:
Base-Base interactions energy: -890.967
where: short stacking energy: -366.304
Base-Backbone interact. energy: -0.992
local terms energy: -372.341191
where:
bonds (distance) C4'-P energy: -68.134
bonds (distance) P-C4' energy: -59.393
flat angles C4'-P-C4' energy: -74.108
flat angles P-C4'-P energy: -54.703
tors. eta vs tors. theta energy: -116.003
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -1231.874168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.874168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.391701 (E_RNA)
where:
Base-Base interactions energy: -877.775
where: short stacking energy: -360.621
Base-Backbone interact. energy: 0.652
local terms energy: -355.361324
where:
bonds (distance) C4'-P energy: -54.316
bonds (distance) P-C4' energy: -58.356
flat angles C4'-P-C4' energy: -77.258
flat angles P-C4'-P energy: -52.716
tors. eta vs tors. theta energy: -112.714
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -1205.155090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.155090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.596596 (E_RNA)
where:
Base-Base interactions energy: -858.359
where: short stacking energy: -355.329
Base-Backbone interact. energy: -1.251
local terms energy: -346.987000
where:
bonds (distance) C4'-P energy: -52.425
bonds (distance) P-C4' energy: -62.893
flat angles C4'-P-C4' energy: -75.945
flat angles P-C4'-P energy: -43.931
tors. eta vs tors. theta energy: -111.792
Dist. restrs. and SS energy: 1.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -1172.997315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.997315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.758771 (E_RNA)
where:
Base-Base interactions energy: -843.737
where: short stacking energy: -337.991
Base-Backbone interact. energy: -1.486
local terms energy: -328.536187
where:
bonds (distance) C4'-P energy: -63.438
bonds (distance) P-C4' energy: -50.258
flat angles C4'-P-C4' energy: -73.054
flat angles P-C4'-P energy: -41.736
tors. eta vs tors. theta energy: -100.050
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: 7, replica: 10
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -1092.304829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.304829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.381296 (E_RNA)
where:
Base-Base interactions energy: -783.280
where: short stacking energy: -322.656
Base-Backbone interact. energy: 0.311
local terms energy: -312.412659
where:
bonds (distance) C4'-P energy: -43.173
bonds (distance) P-C4' energy: -55.037
flat angles C4'-P-C4' energy: -70.714
flat angles P-C4'-P energy: -44.924
tors. eta vs tors. theta energy: -98.565
Dist. restrs. and SS energy: 3.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -1065.052939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.052939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.870266 (E_RNA)
where:
Base-Base interactions energy: -781.927
where: short stacking energy: -302.159
Base-Backbone interact. energy: 0.508
local terms energy: -285.451526
where:
bonds (distance) C4'-P energy: -60.779
bonds (distance) P-C4' energy: -40.324
flat angles C4'-P-C4' energy: -60.583
flat angles P-C4'-P energy: -37.210
tors. eta vs tors. theta energy: -86.556
Dist. restrs. and SS energy: 1.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -1010.266279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.266279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.685457 (E_RNA)
where:
Base-Base interactions energy: -727.735
where: short stacking energy: -273.116
Base-Backbone interact. energy: -1.020
local terms energy: -285.931044
where:
bonds (distance) C4'-P energy: -52.906
bonds (distance) P-C4' energy: -61.248
flat angles C4'-P-C4' energy: -58.693
flat angles P-C4'-P energy: -28.954
tors. eta vs tors. theta energy: -84.129
Dist. restrs. and SS energy: 4.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -1019.152067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.152067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.443944 (E_RNA)
where:
Base-Base interactions energy: -723.960
where: short stacking energy: -276.526
Base-Backbone interact. energy: -0.893
local terms energy: -296.590983
where:
bonds (distance) C4'-P energy: -52.423
bonds (distance) P-C4' energy: -57.059
flat angles C4'-P-C4' energy: -64.044
flat angles P-C4'-P energy: -37.389
tors. eta vs tors. theta energy: -85.675
Dist. restrs. and SS energy: 2.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -1309.029139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.029139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.799922 (E_RNA)
where:
Base-Base interactions energy: -934.905
where: short stacking energy: -398.771
Base-Backbone interact. energy: -0.463
local terms energy: -374.431847
where:
bonds (distance) C4'-P energy: -60.867
bonds (distance) P-C4' energy: -66.213
flat angles C4'-P-C4' energy: -75.807
flat angles P-C4'-P energy: -53.249
tors. eta vs tors. theta energy: -118.297
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: 2, replica: 8
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -1264.426762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.426762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.893865 (E_RNA)
where:
Base-Base interactions energy: -893.145
where: short stacking energy: -356.275
Base-Backbone interact. energy: -0.695
local terms energy: -371.052973
where:
bonds (distance) C4'-P energy: -63.122
bonds (distance) P-C4' energy: -70.684
flat angles C4'-P-C4' energy: -74.802
flat angles P-C4'-P energy: -53.282
tors. eta vs tors. theta energy: -109.162
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: 420
Temperature: 1.000000
Total energy: -1267.042451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.042451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.741834 (E_RNA)
where:
Base-Base interactions energy: -889.649
where: short stacking energy: -367.222
Base-Backbone interact. energy: 1.083
local terms energy: -379.176131
where:
bonds (distance) C4'-P energy: -63.746
bonds (distance) P-C4' energy: -67.525
flat angles C4'-P-C4' energy: -76.475
flat angles P-C4'-P energy: -55.701
tors. eta vs tors. theta energy: -115.729
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: 4, replica: 7
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -1236.172654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.172654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.450663 (E_RNA)
where:
Base-Base interactions energy: -887.059
where: short stacking energy: -363.824
Base-Backbone interact. energy: -0.435
local terms energy: -350.706249
where:
bonds (distance) C4'-P energy: -50.243
bonds (distance) P-C4' energy: -69.045
flat angles C4'-P-C4' energy: -75.098
flat angles P-C4'-P energy: -50.083
tors. eta vs tors. theta energy: -106.237
Dist. restrs. and SS energy: 1.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -1216.194945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.194945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.264560 (E_RNA)
where:
Base-Base interactions energy: -857.166
where: short stacking energy: -352.933
Base-Backbone interact. energy: -0.029
local terms energy: -360.069525
where:
bonds (distance) C4'-P energy: -67.226
bonds (distance) P-C4' energy: -60.572
flat angles C4'-P-C4' energy: -70.901
flat angles P-C4'-P energy: -55.386
tors. eta vs tors. theta energy: -105.985
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: 6, replica: 9
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -1161.665062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.665062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.431129 (E_RNA)
where:
Base-Base interactions energy: -842.566
where: short stacking energy: -347.165
Base-Backbone interact. energy: -0.715
local terms energy: -319.150120
where:
bonds (distance) C4'-P energy: -55.699
bonds (distance) P-C4' energy: -54.769
flat angles C4'-P-C4' energy: -63.389
flat angles P-C4'-P energy: -37.605
tors. eta vs tors. theta energy: -107.688
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: 7, replica: 10
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -1151.454342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.454342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.057962 (E_RNA)
where:
Base-Base interactions energy: -819.102
where: short stacking energy: -325.966
Base-Backbone interact. energy: -1.239
local terms energy: -332.716843
where:
bonds (distance) C4'-P energy: -60.679
bonds (distance) P-C4' energy: -50.704
flat angles C4'-P-C4' energy: -71.729
flat angles P-C4'-P energy: -37.542
tors. eta vs tors. theta energy: -112.062
Dist. restrs. and SS energy: 1.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -1046.101460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.101460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.052608 (E_RNA)
where:
Base-Base interactions energy: -732.988
where: short stacking energy: -300.552
Base-Backbone interact. energy: 1.605
local terms energy: -316.669234
where:
bonds (distance) C4'-P energy: -55.687
bonds (distance) P-C4' energy: -57.737
flat angles C4'-P-C4' energy: -63.975
flat angles P-C4'-P energy: -53.484
tors. eta vs tors. theta energy: -85.786
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: 3
=====================================
Write number: 420
Temperature: 1.300000
Total energy: -1023.978064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.978064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.395678 (E_RNA)
where:
Base-Base interactions energy: -730.269
where: short stacking energy: -279.703
Base-Backbone interact. energy: -1.156
local terms energy: -294.971241
where:
bonds (distance) C4'-P energy: -49.246
bonds (distance) P-C4' energy: -63.531
flat angles C4'-P-C4' energy: -58.855
flat angles P-C4'-P energy: -47.425
tors. eta vs tors. theta energy: -75.914
Dist. restrs. and SS energy: 2.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -1006.253211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.253211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.960383 (E_RNA)
where:
Base-Base interactions energy: -730.982
where: short stacking energy: -280.453
Base-Backbone interact. energy: 1.793
local terms energy: -278.770773
where:
bonds (distance) C4'-P energy: -56.018
bonds (distance) P-C4' energy: -50.696
flat angles C4'-P-C4' energy: -60.012
flat angles P-C4'-P energy: -33.113
tors. eta vs tors. theta energy: -78.932
Dist. restrs. and SS energy: 1.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -1311.467570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.467570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.232666 (E_RNA)
where:
Base-Base interactions energy: -925.755
where: short stacking energy: -380.895
Base-Backbone interact. energy: 0.105
local terms energy: -386.582464
where:
bonds (distance) C4'-P energy: -74.586
bonds (distance) P-C4' energy: -55.757
flat angles C4'-P-C4' energy: -74.034
flat angles P-C4'-P energy: -62.102
tors. eta vs tors. theta energy: -120.105
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: 2, replica: 2
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -1294.846041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.846041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.391750 (E_RNA)
where:
Base-Base interactions energy: -919.373
where: short stacking energy: -374.764
Base-Backbone interact. energy: -0.024
local terms energy: -375.994709
where:
bonds (distance) C4'-P energy: -65.165
bonds (distance) P-C4' energy: -63.861
flat angles C4'-P-C4' energy: -79.269
flat angles P-C4'-P energy: -53.657
tors. eta vs tors. theta energy: -114.042
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: 3, replica: 8
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -1237.988234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.988234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.350318 (E_RNA)
where:
Base-Base interactions energy: -883.637
where: short stacking energy: -371.553
Base-Backbone interact. energy: -0.401
local terms energy: -354.311689
where:
bonds (distance) C4'-P energy: -49.812
bonds (distance) P-C4' energy: -71.684
flat angles C4'-P-C4' energy: -70.430
flat angles P-C4'-P energy: -54.287
tors. eta vs tors. theta energy: -108.099
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: 4, replica: 7
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -1231.160015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.160015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.666183 (E_RNA)
where:
Base-Base interactions energy: -878.977
where: short stacking energy: -357.049
Base-Backbone interact. energy: -1.480
local terms energy: -352.209920
where:
bonds (distance) C4'-P energy: -64.228
bonds (distance) P-C4' energy: -57.533
flat angles C4'-P-C4' energy: -76.114
flat angles P-C4'-P energy: -43.952
tors. eta vs tors. theta energy: -110.384
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: 6
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -1208.811521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.811521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.624328 (E_RNA)
where:
Base-Base interactions energy: -862.339
where: short stacking energy: -359.375
Base-Backbone interact. energy: -1.048
local terms energy: -346.237323
where:
bonds (distance) C4'-P energy: -57.885
bonds (distance) P-C4' energy: -57.019
flat angles C4'-P-C4' energy: -70.820
flat angles P-C4'-P energy: -47.539
tors. eta vs tors. theta energy: -112.975
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: 6, replica: 10
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -1166.290051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.290051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.259741 (E_RNA)
where:
Base-Base interactions energy: -832.137
where: short stacking energy: -331.381
Base-Backbone interact. energy: -1.303
local terms energy: -333.819677
where:
bonds (distance) C4'-P energy: -59.156
bonds (distance) P-C4' energy: -59.908
flat angles C4'-P-C4' energy: -67.964
flat angles P-C4'-P energy: -44.310
tors. eta vs tors. theta energy: -102.482
Dist. restrs. and SS energy: 0.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -1137.367902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.367902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.664537 (E_RNA)
where:
Base-Base interactions energy: -811.640
where: short stacking energy: -327.295
Base-Backbone interact. energy: -0.126
local terms energy: -327.463316
where:
bonds (distance) C4'-P energy: -49.571
bonds (distance) P-C4' energy: -58.954
flat angles C4'-P-C4' energy: -70.908
flat angles P-C4'-P energy: -49.853
tors. eta vs tors. theta energy: -98.176
Dist. restrs. and SS energy: 1.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -1061.541000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.541000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.410507 (E_RNA)
where:
Base-Base interactions energy: -767.792
where: short stacking energy: -293.192
Base-Backbone interact. energy: 0.718
local terms energy: -296.336658
where:
bonds (distance) C4'-P energy: -41.089
bonds (distance) P-C4' energy: -66.531
flat angles C4'-P-C4' energy: -58.459
flat angles P-C4'-P energy: -41.314
tors. eta vs tors. theta energy: -88.944
Dist. restrs. and SS energy: 1.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -1017.004732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.004732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.295386 (E_RNA)
where:
Base-Base interactions energy: -722.731
where: short stacking energy: -286.498
Base-Backbone interact. energy: -0.834
local terms energy: -297.730399
where:
bonds (distance) C4'-P energy: -41.337
bonds (distance) P-C4' energy: -58.964
flat angles C4'-P-C4' energy: -68.054
flat angles P-C4'-P energy: -37.386
tors. eta vs tors. theta energy: -91.989
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: 10, replica: 1
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -1013.635513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.635513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.516948 (E_RNA)
where:
Base-Base interactions energy: -731.804
where: short stacking energy: -276.542
Base-Backbone interact. energy: -0.616
local terms energy: -283.097860
where:
bonds (distance) C4'-P energy: -45.355
bonds (distance) P-C4' energy: -48.970
flat angles C4'-P-C4' energy: -58.874
flat angles P-C4'-P energy: -42.465
tors. eta vs tors. theta energy: -87.434
Dist. restrs. and SS energy: 1.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -1308.603448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.603448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.229555 (E_RNA)
where:
Base-Base interactions energy: -916.402
where: short stacking energy: -382.982
Base-Backbone interact. energy: -0.257
local terms energy: -392.570723
where:
bonds (distance) C4'-P energy: -67.896
bonds (distance) P-C4' energy: -67.744
flat angles C4'-P-C4' energy: -78.027
flat angles P-C4'-P energy: -58.669
tors. eta vs tors. theta energy: -120.235
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: 2, replica: 2
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -1282.016187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.016187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.935401 (E_RNA)
where:
Base-Base interactions energy: -900.098
where: short stacking energy: -371.539
Base-Backbone interact. energy: -0.809
local terms energy: -382.028735
where:
bonds (distance) C4'-P energy: -66.956
bonds (distance) P-C4' energy: -70.583
flat angles C4'-P-C4' energy: -79.518
flat angles P-C4'-P energy: -49.979
tors. eta vs tors. theta energy: -114.992
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: 3, replica: 7
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -1232.992557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.992557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.307450 (E_RNA)
where:
Base-Base interactions energy: -882.177
where: short stacking energy: -358.947
Base-Backbone interact. energy: -0.309
local terms energy: -351.821224
where:
bonds (distance) C4'-P energy: -60.335
bonds (distance) P-C4' energy: -48.778
flat angles C4'-P-C4' energy: -77.179
flat angles P-C4'-P energy: -53.754
tors. eta vs tors. theta energy: -111.775
Dist. restrs. and SS energy: 1.315 (S_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: 422
Temperature: 1.050000
Total energy: -1232.563029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.563029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.979100 (E_RNA)
where:
Base-Base interactions energy: -892.036
where: short stacking energy: -365.641
Base-Backbone interact. energy: 0.426
local terms energy: -341.368480
where:
bonds (distance) C4'-P energy: -54.964
bonds (distance) P-C4' energy: -55.976
flat angles C4'-P-C4' energy: -67.168
flat angles P-C4'-P energy: -50.775
tors. eta vs tors. theta energy: -112.485
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: 422
Temperature: 1.100000
Total energy: -1211.899068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.899068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.895666 (E_RNA)
where:
Base-Base interactions energy: -865.653
where: short stacking energy: -345.122
Base-Backbone interact. energy: -0.694
local terms energy: -346.548803
where:
bonds (distance) C4'-P energy: -55.993
bonds (distance) P-C4' energy: -52.247
flat angles C4'-P-C4' energy: -74.487
flat angles P-C4'-P energy: -52.289
tors. eta vs tors. theta energy: -111.533
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: 6, replica: 10
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -1169.499699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.499699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.562764 (E_RNA)
where:
Base-Base interactions energy: -829.795
where: short stacking energy: -337.408
Base-Backbone interact. energy: -0.409
local terms energy: -340.358397
where:
bonds (distance) C4'-P energy: -55.955
bonds (distance) P-C4' energy: -63.211
flat angles C4'-P-C4' energy: -70.861
flat angles P-C4'-P energy: -50.072
tors. eta vs tors. theta energy: -100.258
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: 7, replica: 9
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -1127.259744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.259744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.681502 (E_RNA)
where:
Base-Base interactions energy: -796.566
where: short stacking energy: -316.587
Base-Backbone interact. energy: 0.272
local terms energy: -332.386699
where:
bonds (distance) C4'-P energy: -54.351
bonds (distance) P-C4' energy: -56.865
flat angles C4'-P-C4' energy: -67.735
flat angles P-C4'-P energy: -53.008
tors. eta vs tors. theta energy: -100.427
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: 8, replica: 5
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -1070.815167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.815167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.023019 (E_RNA)
where:
Base-Base interactions energy: -767.227
where: short stacking energy: -310.696
Base-Backbone interact. energy: 1.176
local terms energy: -305.972794
where:
bonds (distance) C4'-P energy: -50.174
bonds (distance) P-C4' energy: -46.512
flat angles C4'-P-C4' energy: -67.852
flat angles P-C4'-P energy: -45.909
tors. eta vs tors. theta energy: -95.526
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -1084.234984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.234984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.407919 (E_RNA)
where:
Base-Base interactions energy: -786.242
where: short stacking energy: -317.419
Base-Backbone interact. energy: -0.798
local terms energy: -298.368242
where:
bonds (distance) C4'-P energy: -57.403
bonds (distance) P-C4' energy: -45.919
flat angles C4'-P-C4' energy: -56.357
flat angles P-C4'-P energy: -40.706
tors. eta vs tors. theta energy: -97.984
Dist. restrs. and SS energy: 1.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -995.416948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.416948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.883906 (E_RNA)
where:
Base-Base interactions energy: -728.275
where: short stacking energy: -281.884
Base-Backbone interact. energy: -0.973
local terms energy: -270.635454
where:
bonds (distance) C4'-P energy: -47.680
bonds (distance) P-C4' energy: -52.402
flat angles C4'-P-C4' energy: -62.840
flat angles P-C4'-P energy: -32.058
tors. eta vs tors. theta energy: -75.655
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: 1, replica: 4
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -1309.430803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.430803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.689611 (E_RNA)
where:
Base-Base interactions energy: -914.829
where: short stacking energy: -386.609
Base-Backbone interact. energy: -0.382
local terms energy: -395.479337
where:
bonds (distance) C4'-P energy: -70.250
bonds (distance) P-C4' energy: -60.925
flat angles C4'-P-C4' energy: -81.046
flat angles P-C4'-P energy: -60.883
tors. eta vs tors. theta energy: -122.375
Dist. restrs. and SS energy: 1.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -1267.165760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.165760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.127245 (E_RNA)
where:
Base-Base interactions energy: -904.454
where: short stacking energy: -369.721
Base-Backbone interact. energy: -0.975
local terms energy: -362.698047
where:
bonds (distance) C4'-P energy: -53.510
bonds (distance) P-C4' energy: -69.567
flat angles C4'-P-C4' energy: -71.968
flat angles P-C4'-P energy: -54.055
tors. eta vs tors. theta energy: -113.597
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: 3, replica: 7
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -1240.063905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.063905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.744948 (E_RNA)
where:
Base-Base interactions energy: -894.047
where: short stacking energy: -354.763
Base-Backbone interact. energy: -1.735
local terms energy: -345.963112
where:
bonds (distance) C4'-P energy: -61.037
bonds (distance) P-C4' energy: -55.038
flat angles C4'-P-C4' energy: -62.014
flat angles P-C4'-P energy: -51.707
tors. eta vs tors. theta energy: -116.167
Dist. restrs. and SS energy: 1.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -1231.531611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.531611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.347047 (E_RNA)
where:
Base-Base interactions energy: -869.083
where: short stacking energy: -350.973
Base-Backbone interact. energy: -1.587
local terms energy: -361.677043
where:
bonds (distance) C4'-P energy: -66.223
bonds (distance) P-C4' energy: -63.064
flat angles C4'-P-C4' energy: -73.573
flat angles P-C4'-P energy: -51.563
tors. eta vs tors. theta energy: -107.255
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: 5, replica: 8
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -1189.454312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.454312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.130858 (E_RNA)
where:
Base-Base interactions energy: -853.887
where: short stacking energy: -352.228
Base-Backbone interact. energy: 0.069
local terms energy: -336.312752
where:
bonds (distance) C4'-P energy: -60.087
bonds (distance) P-C4' energy: -55.317
flat angles C4'-P-C4' energy: -70.522
flat angles P-C4'-P energy: -46.954
tors. eta vs tors. theta energy: -103.434
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: 6, replica: 9
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -1122.650184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.650184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.374920 (E_RNA)
where:
Base-Base interactions energy: -780.168
where: short stacking energy: -303.271
Base-Backbone interact. energy: -0.521
local terms energy: -343.685954
where:
bonds (distance) C4'-P energy: -74.593
bonds (distance) P-C4' energy: -72.392
flat angles C4'-P-C4' energy: -67.682
flat angles P-C4'-P energy: -39.181
tors. eta vs tors. theta energy: -89.837
Dist. restrs. and SS energy: 1.725 (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: 10
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -1110.211140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.211140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.851383 (E_RNA)
where:
Base-Base interactions energy: -779.807
where: short stacking energy: -311.987
Base-Backbone interact. energy: -0.405
local terms energy: -331.640114
where:
bonds (distance) C4'-P energy: -65.826
bonds (distance) P-C4' energy: -48.596
flat angles C4'-P-C4' energy: -75.655
flat angles P-C4'-P energy: -51.132
tors. eta vs tors. theta energy: -90.431
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: 8, replica: 1
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -1071.830783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.830783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.394562 (E_RNA)
where:
Base-Base interactions energy: -769.429
where: short stacking energy: -315.767
Base-Backbone interact. energy: 0.202
local terms energy: -304.166705
where:
bonds (distance) C4'-P energy: -46.483
bonds (distance) P-C4' energy: -43.101
flat angles C4'-P-C4' energy: -72.846
flat angles P-C4'-P energy: -46.138
tors. eta vs tors. theta energy: -95.598
Dist. restrs. and SS energy: 1.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -1033.784388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.784388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.423592 (E_RNA)
where:
Base-Base interactions energy: -740.403
where: short stacking energy: -288.247
Base-Backbone interact. energy: -0.260
local terms energy: -294.761004
where:
bonds (distance) C4'-P energy: -51.075
bonds (distance) P-C4' energy: -62.114
flat angles C4'-P-C4' energy: -64.673
flat angles P-C4'-P energy: -41.223
tors. eta vs tors. theta energy: -75.676
Dist. restrs. and SS energy: 1.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -967.064592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.064592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.055394 (E_RNA)
where:
Base-Base interactions energy: -679.142
where: short stacking energy: -257.599
Base-Backbone interact. energy: -0.402
local terms energy: -292.511573
where:
bonds (distance) C4'-P energy: -57.002
bonds (distance) P-C4' energy: -54.522
flat angles C4'-P-C4' energy: -67.067
flat angles P-C4'-P energy: -38.333
tors. eta vs tors. theta energy: -75.588
Dist. restrs. and SS energy: 4.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -1298.384481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.384481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.679757 (E_RNA)
where:
Base-Base interactions energy: -901.936
where: short stacking energy: -380.025
Base-Backbone interact. energy: -0.340
local terms energy: -397.404185
where:
bonds (distance) C4'-P energy: -65.201
bonds (distance) P-C4' energy: -65.274
flat angles C4'-P-C4' energy: -83.340
flat angles P-C4'-P energy: -66.253
tors. eta vs tors. theta energy: -117.336
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: 2, replica: 2
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -1274.458802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.458802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.498088 (E_RNA)
where:
Base-Base interactions energy: -886.776
where: short stacking energy: -372.193
Base-Backbone interact. energy: -1.006
local terms energy: -387.716572
where:
bonds (distance) C4'-P energy: -66.504
bonds (distance) P-C4' energy: -66.151
flat angles C4'-P-C4' energy: -80.496
flat angles P-C4'-P energy: -57.147
tors. eta vs tors. theta energy: -117.418
Dist. restrs. and SS energy: 1.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -1272.369502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.369502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.929269 (E_RNA)
where:
Base-Base interactions energy: -912.003
where: short stacking energy: -374.071
Base-Backbone interact. energy: -0.778
local terms energy: -360.148528
where:
bonds (distance) C4'-P energy: -66.579
bonds (distance) P-C4' energy: -52.424
flat angles C4'-P-C4' energy: -76.025
flat angles P-C4'-P energy: -49.572
tors. eta vs tors. theta energy: -115.548
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: 4, replica: 6
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -1205.948958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.948958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.989073 (E_RNA)
where:
Base-Base interactions energy: -856.559
where: short stacking energy: -342.399
Base-Backbone interact. energy: -1.399
local terms energy: -350.030674
where:
bonds (distance) C4'-P energy: -60.799
bonds (distance) P-C4' energy: -64.997
flat angles C4'-P-C4' energy: -72.191
flat angles P-C4'-P energy: -47.633
tors. eta vs tors. theta energy: -104.412
Dist. restrs. and SS energy: 2.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -1206.500838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.500838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.506826 (E_RNA)
where:
Base-Base interactions energy: -870.201
where: short stacking energy: -350.583
Base-Backbone interact. energy: -0.157
local terms energy: -339.148435
where:
bonds (distance) C4'-P energy: -51.510
bonds (distance) P-C4' energy: -54.108
flat angles C4'-P-C4' energy: -69.995
flat angles P-C4'-P energy: -55.748
tors. eta vs tors. theta energy: -107.788
Dist. restrs. and SS energy: 3.006 (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: 9
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -1148.167308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.167308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.123543 (E_RNA)
where:
Base-Base interactions energy: -823.303
where: short stacking energy: -331.467
Base-Backbone interact. energy: -0.511
local terms energy: -325.309653
where:
bonds (distance) C4'-P energy: -52.297
bonds (distance) P-C4' energy: -60.743
flat angles C4'-P-C4' energy: -68.512
flat angles P-C4'-P energy: -41.717
tors. eta vs tors. theta energy: -102.042
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -1146.453837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.453837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.157108 (E_RNA)
where:
Base-Base interactions energy: -833.287
where: short stacking energy: -324.243
Base-Backbone interact. energy: -1.094
local terms energy: -312.776190
where:
bonds (distance) C4'-P energy: -43.413
bonds (distance) P-C4' energy: -69.986
flat angles C4'-P-C4' energy: -71.384
flat angles P-C4'-P energy: -32.270
tors. eta vs tors. theta energy: -95.723
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: 8, replica: 1
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -1088.497912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.497912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.422036 (E_RNA)
where:
Base-Base interactions energy: -767.698
where: short stacking energy: -301.338
Base-Backbone interact. energy: -0.642
local terms energy: -322.081751
where:
bonds (distance) C4'-P energy: -61.507
bonds (distance) P-C4' energy: -62.565
flat angles C4'-P-C4' energy: -62.546
flat angles P-C4'-P energy: -43.660
tors. eta vs tors. theta energy: -91.803
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: 9, replica: 3
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -997.998396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.998396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.696960 (E_RNA)
where:
Base-Base interactions energy: -719.718
where: short stacking energy: -277.376
Base-Backbone interact. energy: 1.395
local terms energy: -289.373664
where:
bonds (distance) C4'-P energy: -56.598
bonds (distance) P-C4' energy: -59.251
flat angles C4'-P-C4' energy: -59.996
flat angles P-C4'-P energy: -42.330
tors. eta vs tors. theta energy: -71.198
Dist. restrs. and SS energy: 9.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -1009.866692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.866692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.821394 (E_RNA)
where:
Base-Base interactions energy: -730.175
where: short stacking energy: -296.418
Base-Backbone interact. energy: -1.137
local terms energy: -280.508989
where:
bonds (distance) C4'-P energy: -68.948
bonds (distance) P-C4' energy: -31.798
flat angles C4'-P-C4' energy: -67.480
flat angles P-C4'-P energy: -25.453
tors. eta vs tors. theta energy: -86.831
Dist. restrs. and SS energy: 1.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -1305.935764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.935764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.717318 (E_RNA)
where:
Base-Base interactions energy: -921.770
where: short stacking energy: -376.842
Base-Backbone interact. energy: -0.300
local terms energy: -384.647866
where:
bonds (distance) C4'-P energy: -70.849
bonds (distance) P-C4' energy: -62.130
flat angles C4'-P-C4' energy: -77.773
flat angles P-C4'-P energy: -57.556
tors. eta vs tors. theta energy: -116.340
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: 2, replica: 2
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -1287.022230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.022230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.862778 (E_RNA)
where:
Base-Base interactions energy: -900.625
where: short stacking energy: -371.273
Base-Backbone interact. energy: -0.677
local terms energy: -387.843964
where:
bonds (distance) C4'-P energy: -65.191
bonds (distance) P-C4' energy: -74.055
flat angles C4'-P-C4' energy: -79.220
flat angles P-C4'-P energy: -51.704
tors. eta vs tors. theta energy: -117.674
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -1246.349362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.349362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.860336 (E_RNA)
where:
Base-Base interactions energy: -890.857
where: short stacking energy: -361.356
Base-Backbone interact. energy: -0.416
local terms energy: -355.586628
where:
bonds (distance) C4'-P energy: -60.371
bonds (distance) P-C4' energy: -61.284
flat angles C4'-P-C4' energy: -69.364
flat angles P-C4'-P energy: -51.062
tors. eta vs tors. theta energy: -113.506
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: 4, replica: 8
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -1208.002154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.002154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.793238 (E_RNA)
where:
Base-Base interactions energy: -857.285
where: short stacking energy: -346.375
Base-Backbone interact. energy: 1.148
local terms energy: -352.657012
where:
bonds (distance) C4'-P energy: -56.698
bonds (distance) P-C4' energy: -71.323
flat angles C4'-P-C4' energy: -67.776
flat angles P-C4'-P energy: -55.435
tors. eta vs tors. theta energy: -101.425
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: 5, replica: 6
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -1198.973024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.973024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.920230 (E_RNA)
where:
Base-Base interactions energy: -849.920
where: short stacking energy: -333.551
Base-Backbone interact. energy: -0.744
local terms energy: -349.255726
where:
bonds (distance) C4'-P energy: -66.684
bonds (distance) P-C4' energy: -56.625
flat angles C4'-P-C4' energy: -66.592
flat angles P-C4'-P energy: -51.411
tors. eta vs tors. theta energy: -107.944
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: 6, replica: 9
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -1152.652368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.652368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.154054 (E_RNA)
where:
Base-Base interactions energy: -824.232
where: short stacking energy: -341.445
Base-Backbone interact. energy: -0.996
local terms energy: -327.925910
where:
bonds (distance) C4'-P energy: -54.032
bonds (distance) P-C4' energy: -68.629
flat angles C4'-P-C4' energy: -66.362
flat angles P-C4'-P energy: -42.293
tors. eta vs tors. theta energy: -96.610
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: 7, replica: 10
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -1115.950741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.950741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.922726 (E_RNA)
where:
Base-Base interactions energy: -800.562
where: short stacking energy: -320.960
Base-Backbone interact. energy: 1.148
local terms energy: -317.508289
where:
bonds (distance) C4'-P energy: -59.112
bonds (distance) P-C4' energy: -45.965
flat angles C4'-P-C4' energy: -74.379
flat angles P-C4'-P energy: -45.494
tors. eta vs tors. theta energy: -92.558
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: 1
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -1072.332309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.332309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.016997 (E_RNA)
where:
Base-Base interactions energy: -764.074
where: short stacking energy: -303.613
Base-Backbone interact. energy: -1.179
local terms energy: -309.764166
where:
bonds (distance) C4'-P energy: -46.402
bonds (distance) P-C4' energy: -52.223
flat angles C4'-P-C4' energy: -74.130
flat angles P-C4'-P energy: -45.560
tors. eta vs tors. theta energy: -91.450
Dist. restrs. and SS energy: 2.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -1006.178496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.178496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.523284 (E_RNA)
where:
Base-Base interactions energy: -729.922
where: short stacking energy: -277.155
Base-Backbone interact. energy: 1.877
local terms energy: -280.478401
where:
bonds (distance) C4'-P energy: -53.988
bonds (distance) P-C4' energy: -49.384
flat angles C4'-P-C4' energy: -64.001
flat angles P-C4'-P energy: -37.799
tors. eta vs tors. theta energy: -75.305
Dist. restrs. and SS energy: 2.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -1003.350422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.350422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.672212 (E_RNA)
where:
Base-Base interactions energy: -736.937
where: short stacking energy: -296.354
Base-Backbone interact. energy: -0.407
local terms energy: -267.328055
where:
bonds (distance) C4'-P energy: -41.680
bonds (distance) P-C4' energy: -50.785
flat angles C4'-P-C4' energy: -58.887
flat angles P-C4'-P energy: -28.449
tors. eta vs tors. theta energy: -87.528
Dist. restrs. and SS energy: 1.322 (S_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: 426
Temperature: 0.900000
Total energy: -1299.884236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.884236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.475082 (E_RNA)
where:
Base-Base interactions energy: -911.699
where: short stacking energy: -380.305
Base-Backbone interact. energy: -0.308
local terms energy: -388.467789
where:
bonds (distance) C4'-P energy: -70.845
bonds (distance) P-C4' energy: -59.449
flat angles C4'-P-C4' energy: -80.616
flat angles P-C4'-P energy: -58.789
tors. eta vs tors. theta energy: -118.769
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: 2
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -1281.928388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.928388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.783701 (E_RNA)
where:
Base-Base interactions energy: -884.598
where: short stacking energy: -372.511
Base-Backbone interact. energy: -0.503
local terms energy: -397.682509
where:
bonds (distance) C4'-P energy: -74.387
bonds (distance) P-C4' energy: -70.737
flat angles C4'-P-C4' energy: -76.653
flat angles P-C4'-P energy: -59.255
tors. eta vs tors. theta energy: -116.651
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: 3, replica: 7
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -1244.244579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.244579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.566142 (E_RNA)
where:
Base-Base interactions energy: -878.449
where: short stacking energy: -362.286
Base-Backbone interact. energy: -1.114
local terms energy: -366.003288
where:
bonds (distance) C4'-P energy: -64.821
bonds (distance) P-C4' energy: -67.876
flat angles C4'-P-C4' energy: -71.372
flat angles P-C4'-P energy: -44.903
tors. eta vs tors. theta energy: -117.032
Dist. restrs. and SS energy: 1.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -1240.348353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.348353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.390594 (E_RNA)
where:
Base-Base interactions energy: -870.889
where: short stacking energy: -360.099
Base-Backbone interact. energy: -0.377
local terms energy: -370.124695
where:
bonds (distance) C4'-P energy: -63.316
bonds (distance) P-C4' energy: -68.961
flat angles C4'-P-C4' energy: -77.221
flat angles P-C4'-P energy: -52.949
tors. eta vs tors. theta energy: -107.679
Dist. restrs. and SS energy: 1.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -1184.195242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.195242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.834557 (E_RNA)
where:
Base-Base interactions energy: -829.304
where: short stacking energy: -337.287
Base-Backbone interact. energy: 1.167
local terms energy: -358.696958
where:
bonds (distance) C4'-P energy: -62.931
bonds (distance) P-C4' energy: -68.795
flat angles C4'-P-C4' energy: -76.454
flat angles P-C4'-P energy: -45.204
tors. eta vs tors. theta energy: -105.313
Dist. restrs. and SS energy: 2.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -1138.481316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.481316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.637475 (E_RNA)
where:
Base-Base interactions energy: -826.086
where: short stacking energy: -321.122
Base-Backbone interact. energy: -0.978
local terms energy: -312.573396
where:
bonds (distance) C4'-P energy: -53.407
bonds (distance) P-C4' energy: -50.735
flat angles C4'-P-C4' energy: -66.747
flat angles P-C4'-P energy: -46.453
tors. eta vs tors. theta energy: -95.231
Dist. restrs. and SS energy: 1.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -1108.721499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.721499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.796196 (E_RNA)
where:
Base-Base interactions energy: -797.976
where: short stacking energy: -326.724
Base-Backbone interact. energy: -0.581
local terms energy: -311.238583
where:
bonds (distance) C4'-P energy: -51.220
bonds (distance) P-C4' energy: -44.751
flat angles C4'-P-C4' energy: -71.034
flat angles P-C4'-P energy: -50.903
tors. eta vs tors. theta energy: -93.331
Dist. restrs. and SS energy: 1.075 (S_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: 426
Temperature: 1.250000
Total energy: -1086.697753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.697753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.571129 (E_RNA)
where:
Base-Base interactions energy: -772.715
where: short stacking energy: -295.990
Base-Backbone interact. energy: -0.683
local terms energy: -314.173856
where:
bonds (distance) C4'-P energy: -66.226
bonds (distance) P-C4' energy: -47.187
flat angles C4'-P-C4' energy: -66.232
flat angles P-C4'-P energy: -46.839
tors. eta vs tors. theta energy: -87.689
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: 5
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -1049.773307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.773307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.384444 (E_RNA)
where:
Base-Base interactions energy: -769.192
where: short stacking energy: -293.851
Base-Backbone interact. energy: 1.230
local terms energy: -283.422266
where:
bonds (distance) C4'-P energy: -44.161
bonds (distance) P-C4' energy: -51.322
flat angles C4'-P-C4' energy: -53.914
flat angles P-C4'-P energy: -48.044
tors. eta vs tors. theta energy: -85.981
Dist. restrs. and SS energy: 1.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -1001.589190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.589190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.633558 (E_RNA)
where:
Base-Base interactions energy: -709.320
where: short stacking energy: -274.191
Base-Backbone interact. energy: 6.526
local terms energy: -299.839243
where:
bonds (distance) C4'-P energy: -69.202
bonds (distance) P-C4' energy: -54.201
flat angles C4'-P-C4' energy: -59.558
flat angles P-C4'-P energy: -38.654
tors. eta vs tors. theta energy: -78.224
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: 1, replica: 4
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -1298.520539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.520539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.893415 (E_RNA)
where:
Base-Base interactions energy: -921.631
where: short stacking energy: -380.653
Base-Backbone interact. energy: -0.933
local terms energy: -376.328691
where:
bonds (distance) C4'-P energy: -74.375
bonds (distance) P-C4' energy: -65.240
flat angles C4'-P-C4' energy: -77.991
flat angles P-C4'-P energy: -44.850
tors. eta vs tors. theta energy: -113.872
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: 2
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -1283.810154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.810154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.262887 (E_RNA)
where:
Base-Base interactions energy: -916.497
where: short stacking energy: -390.435
Base-Backbone interact. energy: 0.027
local terms energy: -367.792989
where:
bonds (distance) C4'-P energy: -73.746
bonds (distance) P-C4' energy: -60.759
flat angles C4'-P-C4' energy: -76.888
flat angles P-C4'-P energy: -46.900
tors. eta vs tors. theta energy: -109.500
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: 3, replica: 7
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -1258.377441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.377441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.781445 (E_RNA)
where:
Base-Base interactions energy: -898.130
where: short stacking energy: -370.758
Base-Backbone interact. energy: -0.342
local terms energy: -361.309938
where:
bonds (distance) C4'-P energy: -62.947
bonds (distance) P-C4' energy: -58.928
flat angles C4'-P-C4' energy: -69.958
flat angles P-C4'-P energy: -54.965
tors. eta vs tors. theta energy: -114.512
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: 4, replica: 6
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -1221.883203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.883203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.545688 (E_RNA)
where:
Base-Base interactions energy: -859.104
where: short stacking energy: -355.029
Base-Backbone interact. energy: 1.183
local terms energy: -364.624782
where:
bonds (distance) C4'-P energy: -59.075
bonds (distance) P-C4' energy: -63.190
flat angles C4'-P-C4' energy: -77.947
flat angles P-C4'-P energy: -50.261
tors. eta vs tors. theta energy: -114.151
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: 8
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -1207.414860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.414860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.646469 (E_RNA)
where:
Base-Base interactions energy: -873.262
where: short stacking energy: -356.591
Base-Backbone interact. energy: 0.535
local terms energy: -335.919360
where:
bonds (distance) C4'-P energy: -51.630
bonds (distance) P-C4' energy: -64.324
flat angles C4'-P-C4' energy: -68.127
flat angles P-C4'-P energy: -40.255
tors. eta vs tors. theta energy: -111.584
Dist. restrs. and SS energy: 1.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -1142.621539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.621539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.229838 (E_RNA)
where:
Base-Base interactions energy: -819.105
where: short stacking energy: -324.998
Base-Backbone interact. energy: -0.941
local terms energy: -323.184053
where:
bonds (distance) C4'-P energy: -39.635
bonds (distance) P-C4' energy: -69.403
flat angles C4'-P-C4' energy: -70.219
flat angles P-C4'-P energy: -51.217
tors. eta vs tors. theta energy: -92.710
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: 1
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -1091.542622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.542622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.948458 (E_RNA)
where:
Base-Base interactions energy: -774.386
where: short stacking energy: -304.370
Base-Backbone interact. energy: -0.384
local terms energy: -318.178537
where:
bonds (distance) C4'-P energy: -56.141
bonds (distance) P-C4' energy: -62.243
flat angles C4'-P-C4' energy: -68.344
flat angles P-C4'-P energy: -41.466
tors. eta vs tors. theta energy: -89.986
Dist. restrs. and SS energy: 1.406 (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: 10
=====================================
Write number: 427
Temperature: 1.250000
Total energy: -1085.301959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.301959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.378171 (E_RNA)
where:
Base-Base interactions energy: -781.971
where: short stacking energy: -311.546
Base-Backbone interact. energy: 1.600
local terms energy: -306.007240
where:
bonds (distance) C4'-P energy: -54.472
bonds (distance) P-C4' energy: -52.496
flat angles C4'-P-C4' energy: -63.343
flat angles P-C4'-P energy: -50.233
tors. eta vs tors. theta energy: -85.463
Dist. restrs. and SS energy: 1.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -1006.339841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.339841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.175585 (E_RNA)
where:
Base-Base interactions energy: -717.713
where: short stacking energy: -266.686
Base-Backbone interact. energy: -0.124
local terms energy: -291.450548
where:
bonds (distance) C4'-P energy: -48.070
bonds (distance) P-C4' energy: -61.207
flat angles C4'-P-C4' energy: -63.035
flat angles P-C4'-P energy: -37.172
tors. eta vs tors. theta energy: -81.967
Dist. restrs. and SS energy: 1.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -1016.170257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.170257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.326434 (E_RNA)
where:
Base-Base interactions energy: -738.384
where: short stacking energy: -282.296
Base-Backbone interact. energy: 0.765
local terms energy: -284.706781
where:
bonds (distance) C4'-P energy: -51.921
bonds (distance) P-C4' energy: -51.563
flat angles C4'-P-C4' energy: -65.193
flat angles P-C4'-P energy: -40.088
tors. eta vs tors. theta energy: -75.943
Dist. restrs. and SS energy: 6.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -1308.805391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.805391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.091250 (E_RNA)
where:
Base-Base interactions energy: -935.096
where: short stacking energy: -383.253
Base-Backbone interact. energy: 0.573
local terms energy: -374.568092
where:
bonds (distance) C4'-P energy: -57.994
bonds (distance) P-C4' energy: -59.561
flat angles C4'-P-C4' energy: -79.362
flat angles P-C4'-P energy: -55.816
tors. eta vs tors. theta energy: -121.835
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: 428
Temperature: 0.950000
Total energy: -1255.473224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.473224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.954185 (E_RNA)
where:
Base-Base interactions energy: -880.375
where: short stacking energy: -366.572
Base-Backbone interact. energy: -0.678
local terms energy: -374.901097
where:
bonds (distance) C4'-P energy: -73.849
bonds (distance) P-C4' energy: -68.321
flat angles C4'-P-C4' energy: -76.353
flat angles P-C4'-P energy: -43.879
tors. eta vs tors. theta energy: -112.498
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: 6
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -1242.412063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.412063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.230367 (E_RNA)
where:
Base-Base interactions energy: -890.119
where: short stacking energy: -371.450
Base-Backbone interact. energy: -1.051
local terms energy: -352.061039
where:
bonds (distance) C4'-P energy: -61.533
bonds (distance) P-C4' energy: -53.255
flat angles C4'-P-C4' energy: -67.025
flat angles P-C4'-P energy: -57.083
tors. eta vs tors. theta energy: -113.165
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: 4, replica: 7
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -1244.854052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.854052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.283769 (E_RNA)
where:
Base-Base interactions energy: -884.615
where: short stacking energy: -370.407
Base-Backbone interact. energy: -0.883
local terms energy: -359.785773
where:
bonds (distance) C4'-P energy: -51.118
bonds (distance) P-C4' energy: -67.809
flat angles C4'-P-C4' energy: -77.100
flat angles P-C4'-P energy: -49.073
tors. eta vs tors. theta energy: -114.685
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: 5, replica: 9
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -1185.035203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.035203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.502871 (E_RNA)
where:
Base-Base interactions energy: -839.297
where: short stacking energy: -340.321
Base-Backbone interact. energy: -1.952
local terms energy: -345.254052
where:
bonds (distance) C4'-P energy: -55.991
bonds (distance) P-C4' energy: -66.148
flat angles C4'-P-C4' energy: -69.684
flat angles P-C4'-P energy: -47.531
tors. eta vs tors. theta energy: -105.900
Dist. restrs. and SS energy: 1.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -1135.688401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.688401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.983644 (E_RNA)
where:
Base-Base interactions energy: -795.427
where: short stacking energy: -318.186
Base-Backbone interact. energy: -1.984
local terms energy: -339.572801
where:
bonds (distance) C4'-P energy: -54.774
bonds (distance) P-C4' energy: -58.175
flat angles C4'-P-C4' energy: -80.875
flat angles P-C4'-P energy: -47.215
tors. eta vs tors. theta energy: -98.534
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: 7, replica: 1
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -1110.109408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.109408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.037917 (E_RNA)
where:
Base-Base interactions energy: -791.196
where: short stacking energy: -304.350
Base-Backbone interact. energy: -1.337
local terms energy: -318.504377
where:
bonds (distance) C4'-P energy: -58.787
bonds (distance) P-C4' energy: -52.291
flat angles C4'-P-C4' energy: -69.735
flat angles P-C4'-P energy: -41.892
tors. eta vs tors. theta energy: -95.799
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: 10
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -1072.098700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.098700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.997009 (E_RNA)
where:
Base-Base interactions energy: -771.457
where: short stacking energy: -309.707
Base-Backbone interact. energy: -0.401
local terms energy: -302.139100
where:
bonds (distance) C4'-P energy: -59.471
bonds (distance) P-C4' energy: -42.905
flat angles C4'-P-C4' energy: -67.055
flat angles P-C4'-P energy: -36.583
tors. eta vs tors. theta energy: -96.124
Dist. restrs. and SS energy: 1.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -1021.669997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.669997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.871599 (E_RNA)
where:
Base-Base interactions energy: -742.546
where: short stacking energy: -294.356
Base-Backbone interact. energy: -1.117
local terms energy: -282.208641
where:
bonds (distance) C4'-P energy: -54.807
bonds (distance) P-C4' energy: -44.997
flat angles C4'-P-C4' energy: -58.362
flat angles P-C4'-P energy: -38.515
tors. eta vs tors. theta energy: -85.528
Dist. restrs. and SS energy: 4.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -983.793711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.793711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.887830 (E_RNA)
where:
Base-Base interactions energy: -719.966
where: short stacking energy: -276.083
Base-Backbone interact. energy: 2.054
local terms energy: -268.975583
where:
bonds (distance) C4'-P energy: -50.561
bonds (distance) P-C4' energy: -37.265
flat angles C4'-P-C4' energy: -74.550
flat angles P-C4'-P energy: -37.597
tors. eta vs tors. theta energy: -69.003
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: 1, replica: 4
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -1303.208420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.208420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.159277 (E_RNA)
where:
Base-Base interactions energy: -916.281
where: short stacking energy: -391.160
Base-Backbone interact. energy: -1.099
local terms energy: -386.778645
where:
bonds (distance) C4'-P energy: -69.573
bonds (distance) P-C4' energy: -69.365
flat angles C4'-P-C4' energy: -74.352
flat angles P-C4'-P energy: -53.621
tors. eta vs tors. theta energy: -119.868
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -1262.938866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.938866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.590414 (E_RNA)
where:
Base-Base interactions energy: -894.186
where: short stacking energy: -365.516
Base-Backbone interact. energy: -0.845
local terms energy: -368.559369
where:
bonds (distance) C4'-P energy: -64.714
bonds (distance) P-C4' energy: -65.800
flat angles C4'-P-C4' energy: -72.507
flat angles P-C4'-P energy: -53.821
tors. eta vs tors. theta energy: -111.718
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -1251.578924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.578924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.290874 (E_RNA)
where:
Base-Base interactions energy: -873.684
where: short stacking energy: -353.059
Base-Backbone interact. energy: -0.637
local terms energy: -377.969918
where:
bonds (distance) C4'-P energy: -67.656
bonds (distance) P-C4' energy: -74.484
flat angles C4'-P-C4' energy: -76.929
flat angles P-C4'-P energy: -51.389
tors. eta vs tors. theta energy: -107.512
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: 4, replica: 7
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -1246.239380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.239380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.255723 (E_RNA)
where:
Base-Base interactions energy: -887.749
where: short stacking energy: -360.313
Base-Backbone interact. energy: -0.146
local terms energy: -360.360481
where:
bonds (distance) C4'-P energy: -52.154
bonds (distance) P-C4' energy: -62.882
flat angles C4'-P-C4' energy: -75.866
flat angles P-C4'-P energy: -51.113
tors. eta vs tors. theta energy: -118.345
Dist. restrs. and SS energy: 2.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -1185.718912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.718912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.293444 (E_RNA)
where:
Base-Base interactions energy: -849.856
where: short stacking energy: -343.733
Base-Backbone interact. energy: -1.685
local terms energy: -335.752583
where:
bonds (distance) C4'-P energy: -59.914
bonds (distance) P-C4' energy: -52.835
flat angles C4'-P-C4' energy: -74.938
flat angles P-C4'-P energy: -39.062
tors. eta vs tors. theta energy: -109.003
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: 6, replica: 8
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -1134.341735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.341735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.482564 (E_RNA)
where:
Base-Base interactions energy: -811.312
where: short stacking energy: -323.660
Base-Backbone interact. energy: -0.704
local terms energy: -323.466663
where:
bonds (distance) C4'-P energy: -59.071
bonds (distance) P-C4' energy: -63.635
flat angles C4'-P-C4' energy: -70.365
flat angles P-C4'-P energy: -31.467
tors. eta vs tors. theta energy: -98.930
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: 429
Temperature: 1.200000
Total energy: -1089.782813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.782813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.664722 (E_RNA)
where:
Base-Base interactions energy: -767.742
where: short stacking energy: -322.883
Base-Backbone interact. energy: -0.747
local terms energy: -324.176204
where:
bonds (distance) C4'-P energy: -50.109
bonds (distance) P-C4' energy: -66.502
flat angles C4'-P-C4' energy: -73.688
flat angles P-C4'-P energy: -42.666
tors. eta vs tors. theta energy: -91.211
Dist. restrs. and SS energy: 2.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -1053.795699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.795699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.039853 (E_RNA)
where:
Base-Base interactions energy: -751.125
where: short stacking energy: -293.410
Base-Backbone interact. energy: 0.159
local terms energy: -305.074727
where:
bonds (distance) C4'-P energy: -58.473
bonds (distance) P-C4' energy: -56.478
flat angles C4'-P-C4' energy: -66.404
flat angles P-C4'-P energy: -29.458
tors. eta vs tors. theta energy: -94.262
Dist. restrs. and SS energy: 2.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -1040.745395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.745395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.437693 (E_RNA)
where:
Base-Base interactions energy: -749.036
where: short stacking energy: -281.774
Base-Backbone interact. energy: 0.717
local terms energy: -294.119253
where:
bonds (distance) C4'-P energy: -50.183
bonds (distance) P-C4' energy: -60.178
flat angles C4'-P-C4' energy: -61.638
flat angles P-C4'-P energy: -35.041
tors. eta vs tors. theta energy: -87.079
Dist. restrs. and SS energy: 1.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -1018.359965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.359965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.659011 (E_RNA)
where:
Base-Base interactions energy: -727.861
where: short stacking energy: -295.383
Base-Backbone interact. energy: -1.088
local terms energy: -291.710391
where:
bonds (distance) C4'-P energy: -53.294
bonds (distance) P-C4' energy: -45.109
flat angles C4'-P-C4' energy: -62.282
flat angles P-C4'-P energy: -45.444
tors. eta vs tors. theta energy: -85.580
Dist. restrs. and SS energy: 2.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -1292.415203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.415203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.975284 (E_RNA)
where:
Base-Base interactions energy: -908.230
where: short stacking energy: -378.339
Base-Backbone interact. energy: 0.817
local terms energy: -385.561783
where:
bonds (distance) C4'-P energy: -66.561
bonds (distance) P-C4' energy: -65.891
flat angles C4'-P-C4' energy: -74.100
flat angles P-C4'-P energy: -59.457
tors. eta vs tors. theta energy: -119.553
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: 2, replica: 6
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -1259.991470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.991470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.118292 (E_RNA)
where:
Base-Base interactions energy: -894.017
where: short stacking energy: -378.286
Base-Backbone interact. energy: -1.119
local terms energy: -365.982691
where:
bonds (distance) C4'-P energy: -58.992
bonds (distance) P-C4' energy: -62.375
flat angles C4'-P-C4' energy: -72.986
flat angles P-C4'-P energy: -55.026
tors. eta vs tors. theta energy: -116.604
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: 3, replica: 2
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -1252.365677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.365677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.436135 (E_RNA)
where:
Base-Base interactions energy: -902.174
where: short stacking energy: -384.298
Base-Backbone interact. energy: -0.399
local terms energy: -350.863549
where:
bonds (distance) C4'-P energy: -56.336
bonds (distance) P-C4' energy: -61.596
flat angles C4'-P-C4' energy: -75.469
flat angles P-C4'-P energy: -46.789
tors. eta vs tors. theta energy: -110.674
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: 4, replica: 7
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -1231.666846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.666846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.201114 (E_RNA)
where:
Base-Base interactions energy: -867.974
where: short stacking energy: -349.828
Base-Backbone interact. energy: -1.599
local terms energy: -362.628863
where:
bonds (distance) C4'-P energy: -50.139
bonds (distance) P-C4' energy: -68.530
flat angles C4'-P-C4' energy: -76.378
flat angles P-C4'-P energy: -55.340
tors. eta vs tors. theta energy: -112.243
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: 9
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -1189.619251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.619251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.288528 (E_RNA)
where:
Base-Base interactions energy: -853.298
where: short stacking energy: -341.017
Base-Backbone interact. energy: -0.456
local terms energy: -336.535188
where:
bonds (distance) C4'-P energy: -59.176
bonds (distance) P-C4' energy: -61.807
flat angles C4'-P-C4' energy: -66.133
flat angles P-C4'-P energy: -48.268
tors. eta vs tors. theta energy: -101.151
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: 6, replica: 8
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -1146.344052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.344052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.288798 (E_RNA)
where:
Base-Base interactions energy: -809.958
where: short stacking energy: -316.298
Base-Backbone interact. energy: -0.214
local terms energy: -337.117085
where:
bonds (distance) C4'-P energy: -55.954
bonds (distance) P-C4' energy: -68.352
flat angles C4'-P-C4' energy: -73.589
flat angles P-C4'-P energy: -44.037
tors. eta vs tors. theta energy: -95.185
Dist. restrs. and SS energy: 0.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -1081.463218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.463218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.839832 (E_RNA)
where:
Base-Base interactions energy: -772.972
where: short stacking energy: -297.530
Base-Backbone interact. energy: -0.093
local terms energy: -310.774789
where:
bonds (distance) C4'-P energy: -54.695
bonds (distance) P-C4' energy: -63.723
flat angles C4'-P-C4' energy: -72.976
flat angles P-C4'-P energy: -32.945
tors. eta vs tors. theta energy: -86.436
Dist. restrs. and SS energy: 2.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -1082.949841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.949841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.799067 (E_RNA)
where:
Base-Base interactions energy: -783.038
where: short stacking energy: -304.388
Base-Backbone interact. energy: -0.972
local terms energy: -299.789459
where:
bonds (distance) C4'-P energy: -46.571
bonds (distance) P-C4' energy: -48.480
flat angles C4'-P-C4' energy: -67.136
flat angles P-C4'-P energy: -46.097
tors. eta vs tors. theta energy: -91.505
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: 9, replica: 5
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -1054.302675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.302675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.541974 (E_RNA)
where:
Base-Base interactions energy: -747.227
where: short stacking energy: -300.135
Base-Backbone interact. energy: -0.369
local terms energy: -309.945939
where:
bonds (distance) C4'-P energy: -53.382
bonds (distance) P-C4' energy: -56.410
flat angles C4'-P-C4' energy: -70.484
flat angles P-C4'-P energy: -47.813
tors. eta vs tors. theta energy: -81.856
Dist. restrs. and SS energy: 3.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -1057.469359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.469359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.396836 (E_RNA)
where:
Base-Base interactions energy: -728.802
where: short stacking energy: -294.289
Base-Backbone interact. energy: -0.889
local terms energy: -331.705612
where:
bonds (distance) C4'-P energy: -58.176
bonds (distance) P-C4' energy: -61.972
flat angles C4'-P-C4' energy: -73.072
flat angles P-C4'-P energy: -51.882
tors. eta vs tors. theta energy: -86.604
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: 4
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -1305.333807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.333807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.026460 (E_RNA)
where:
Base-Base interactions energy: -916.695
where: short stacking energy: -373.857
Base-Backbone interact. energy: 0.296
local terms energy: -389.626862
where:
bonds (distance) C4'-P energy: -69.361
bonds (distance) P-C4' energy: -69.343
flat angles C4'-P-C4' energy: -76.591
flat angles P-C4'-P energy: -56.548
tors. eta vs tors. theta energy: -117.784
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: 2, replica: 2
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -1281.176294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.176294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.547742 (E_RNA)
where:
Base-Base interactions energy: -891.076
where: short stacking energy: -370.519
Base-Backbone interact. energy: -0.239
local terms energy: -390.450878
where:
bonds (distance) C4'-P energy: -59.177
bonds (distance) P-C4' energy: -83.180
flat angles C4'-P-C4' energy: -83.157
flat angles P-C4'-P energy: -49.464
tors. eta vs tors. theta energy: -115.473
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -1231.666696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.666696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.711872 (E_RNA)
where:
Base-Base interactions energy: -874.958
where: short stacking energy: -361.526
Base-Backbone interact. energy: -0.801
local terms energy: -357.139108
where:
bonds (distance) C4'-P energy: -72.220
bonds (distance) P-C4' energy: -60.547
flat angles C4'-P-C4' energy: -69.844
flat angles P-C4'-P energy: -49.081
tors. eta vs tors. theta energy: -105.448
Dist. restrs. and SS energy: 1.045 (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: 7
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -1224.468292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.468292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.138055 (E_RNA)
where:
Base-Base interactions energy: -870.344
where: short stacking energy: -358.435
Base-Backbone interact. energy: -0.292
local terms energy: -355.501729
where:
bonds (distance) C4'-P energy: -52.314
bonds (distance) P-C4' energy: -61.104
flat angles C4'-P-C4' energy: -79.554
flat angles P-C4'-P energy: -54.520
tors. eta vs tors. theta energy: -108.009
Dist. restrs. and SS energy: 1.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -1182.765828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.765828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.173714 (E_RNA)
where:
Base-Base interactions energy: -843.198
where: short stacking energy: -346.241
Base-Backbone interact. energy: -1.198
local terms energy: -340.061956
where:
bonds (distance) C4'-P energy: -60.472
bonds (distance) P-C4' energy: -65.682
flat angles C4'-P-C4' energy: -64.844
flat angles P-C4'-P energy: -45.037
tors. eta vs tors. theta energy: -104.027
Dist. restrs. and SS energy: 1.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -1115.916131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.916131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.548620 (E_RNA)
where:
Base-Base interactions energy: -781.346
where: short stacking energy: -319.111
Base-Backbone interact. energy: 0.171
local terms energy: -336.373061
where:
bonds (distance) C4'-P energy: -69.048
bonds (distance) P-C4' energy: -56.777
flat angles C4'-P-C4' energy: -68.619
flat angles P-C4'-P energy: -50.941
tors. eta vs tors. theta energy: -90.987
Dist. restrs. and SS energy: 1.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -1110.828953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.828953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.394885 (E_RNA)
where:
Base-Base interactions energy: -799.872
where: short stacking energy: -315.864
Base-Backbone interact. energy: -1.977
local terms energy: -309.545502
where:
bonds (distance) C4'-P energy: -62.195
bonds (distance) P-C4' energy: -62.194
flat angles C4'-P-C4' energy: -64.993
flat angles P-C4'-P energy: -29.728
tors. eta vs tors. theta energy: -90.434
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: 5
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -1026.032946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.032946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.993934 (E_RNA)
where:
Base-Base interactions energy: -737.087
where: short stacking energy: -274.565
Base-Backbone interact. energy: 1.321
local terms energy: -291.227598
where:
bonds (distance) C4'-P energy: -53.116
bonds (distance) P-C4' energy: -48.978
flat angles C4'-P-C4' energy: -58.019
flat angles P-C4'-P energy: -46.508
tors. eta vs tors. theta energy: -84.606
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: 431
Temperature: 1.300000
Total energy: -1054.405727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.405727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.057698 (E_RNA)
where:
Base-Base interactions energy: -746.238
where: short stacking energy: -293.488
Base-Backbone interact. energy: -1.319
local terms energy: -307.500832
where:
bonds (distance) C4'-P energy: -55.902
bonds (distance) P-C4' energy: -61.388
flat angles C4'-P-C4' energy: -65.789
flat angles P-C4'-P energy: -37.015
tors. eta vs tors. theta energy: -87.407
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -1037.981701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.981701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.826972 (E_RNA)
where:
Base-Base interactions energy: -732.792
where: short stacking energy: -294.811
Base-Backbone interact. energy: -1.118
local terms energy: -306.917563
where:
bonds (distance) C4'-P energy: -65.970
bonds (distance) P-C4' energy: -49.266
flat angles C4'-P-C4' energy: -64.726
flat angles P-C4'-P energy: -43.934
tors. eta vs tors. theta energy: -83.022
Dist. restrs. and SS energy: 2.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -1305.738820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.738820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.521810 (E_RNA)
where:
Base-Base interactions energy: -922.530
where: short stacking energy: -375.670
Base-Backbone interact. energy: -0.565
local terms energy: -383.426625
where:
bonds (distance) C4'-P energy: -77.520
bonds (distance) P-C4' energy: -57.266
flat angles C4'-P-C4' energy: -80.258
flat angles P-C4'-P energy: -52.112
tors. eta vs tors. theta energy: -116.270
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -1277.323568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.323568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.855049 (E_RNA)
where:
Base-Base interactions energy: -898.973
where: short stacking energy: -370.402
Base-Backbone interact. energy: 3.882
local terms energy: -382.763807
where:
bonds (distance) C4'-P energy: -65.398
bonds (distance) P-C4' energy: -74.016
flat angles C4'-P-C4' energy: -75.529
flat angles P-C4'-P energy: -51.408
tors. eta vs tors. theta energy: -116.413
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: 3, replica: 7
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -1263.510990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.510990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.746679 (E_RNA)
where:
Base-Base interactions energy: -895.008
where: short stacking energy: -377.139
Base-Backbone interact. energy: -0.661
local terms energy: -369.078172
where:
bonds (distance) C4'-P energy: -53.534
bonds (distance) P-C4' energy: -68.853
flat angles C4'-P-C4' energy: -75.132
flat angles P-C4'-P energy: -57.505
tors. eta vs tors. theta energy: -114.055
Dist. restrs. and SS energy: 1.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -1218.435318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.435318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.243230 (E_RNA)
where:
Base-Base interactions energy: -867.619
where: short stacking energy: -362.465
Base-Backbone interact. energy: -1.058
local terms energy: -351.566474
where:
bonds (distance) C4'-P energy: -55.972
bonds (distance) P-C4' energy: -61.138
flat angles C4'-P-C4' energy: -72.055
flat angles P-C4'-P energy: -51.335
tors. eta vs tors. theta energy: -111.067
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: 5, replica: 9
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -1172.282746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.282746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.109512 (E_RNA)
where:
Base-Base interactions energy: -857.905
where: short stacking energy: -339.504
Base-Backbone interact. energy: 2.030
local terms energy: -317.234541
where:
bonds (distance) C4'-P energy: -52.805
bonds (distance) P-C4' energy: -61.327
flat angles C4'-P-C4' energy: -60.416
flat angles P-C4'-P energy: -43.983
tors. eta vs tors. theta energy: -98.703
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: 6, replica: 3
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -1100.199924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.199924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.537438 (E_RNA)
where:
Base-Base interactions energy: -785.387
where: short stacking energy: -314.096
Base-Backbone interact. energy: -1.438
local terms energy: -315.712945
where:
bonds (distance) C4'-P energy: -48.613
bonds (distance) P-C4' energy: -63.447
flat angles C4'-P-C4' energy: -68.192
flat angles P-C4'-P energy: -40.753
tors. eta vs tors. theta energy: -94.708
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: 7, replica: 8
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -1108.780569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.780569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.061402 (E_RNA)
where:
Base-Base interactions energy: -783.684
where: short stacking energy: -321.270
Base-Backbone interact. energy: -0.723
local terms energy: -325.654046
where:
bonds (distance) C4'-P energy: -56.005
bonds (distance) P-C4' energy: -65.978
flat angles C4'-P-C4' energy: -67.414
flat angles P-C4'-P energy: -43.555
tors. eta vs tors. theta energy: -92.702
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: 8, replica: 5
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -1053.959939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.959939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.479017 (E_RNA)
where:
Base-Base interactions energy: -756.235
where: short stacking energy: -287.190
Base-Backbone interact. energy: -0.583
local terms energy: -298.660937
where:
bonds (distance) C4'-P energy: -48.658
bonds (distance) P-C4' energy: -59.930
flat angles C4'-P-C4' energy: -64.683
flat angles P-C4'-P energy: -38.250
tors. eta vs tors. theta energy: -87.140
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: 9, replica: 10
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -1068.058772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.058772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.923678 (E_RNA)
where:
Base-Base interactions energy: -758.589
where: short stacking energy: -293.016
Base-Backbone interact. energy: -0.723
local terms energy: -310.611546
where:
bonds (distance) C4'-P energy: -58.126
bonds (distance) P-C4' energy: -50.574
flat angles C4'-P-C4' energy: -58.058
flat angles P-C4'-P energy: -54.521
tors. eta vs tors. theta energy: -89.333
Dist. restrs. and SS energy: 1.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -1025.611813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.611813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.974400 (E_RNA)
where:
Base-Base interactions energy: -732.580
where: short stacking energy: -284.549
Base-Backbone interact. energy: 2.403
local terms energy: -297.797413
where:
bonds (distance) C4'-P energy: -59.268
bonds (distance) P-C4' energy: -43.521
flat angles C4'-P-C4' energy: -62.991
flat angles P-C4'-P energy: -52.821
tors. eta vs tors. theta energy: -79.196
Dist. restrs. and SS energy: 2.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -1305.971973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.971973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.172736 (E_RNA)
where:
Base-Base interactions energy: -921.796
where: short stacking energy: -377.465
Base-Backbone interact. energy: -0.883
local terms energy: -384.493476
where:
bonds (distance) C4'-P energy: -62.647
bonds (distance) P-C4' energy: -69.904
flat angles C4'-P-C4' energy: -74.514
flat angles P-C4'-P energy: -59.554
tors. eta vs tors. theta energy: -117.875
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: 2, replica: 2
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -1260.268020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.268020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.317231 (E_RNA)
where:
Base-Base interactions energy: -902.816
where: short stacking energy: -361.971
Base-Backbone interact. energy: 0.142
local terms energy: -358.643217
where:
bonds (distance) C4'-P energy: -68.206
bonds (distance) P-C4' energy: -49.870
flat angles C4'-P-C4' energy: -73.729
flat angles P-C4'-P energy: -55.129
tors. eta vs tors. theta energy: -111.710
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: 3, replica: 7
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -1250.012903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.012903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.937784 (E_RNA)
where:
Base-Base interactions energy: -891.880
where: short stacking energy: -360.235
Base-Backbone interact. energy: -1.539
local terms energy: -357.519533
where:
bonds (distance) C4'-P energy: -64.873
bonds (distance) P-C4' energy: -57.009
flat angles C4'-P-C4' energy: -67.952
flat angles P-C4'-P energy: -53.423
tors. eta vs tors. theta energy: -114.263
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: 4, replica: 6
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -1200.006652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.006652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.414450 (E_RNA)
where:
Base-Base interactions energy: -842.695
where: short stacking energy: -333.462
Base-Backbone interact. energy: -2.279
local terms energy: -355.672725
where:
bonds (distance) C4'-P energy: -69.842
bonds (distance) P-C4' energy: -65.269
flat angles C4'-P-C4' energy: -66.762
flat angles P-C4'-P energy: -50.965
tors. eta vs tors. theta energy: -102.835
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 433
Temperature: 1.100000
Total energy: -1163.569278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.569278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.240888 (E_RNA)
where:
Base-Base interactions energy: -857.287
where: short stacking energy: -341.071
Base-Backbone interact. energy: -0.677
local terms energy: -307.276700
where:
bonds (distance) C4'-P energy: -51.362
bonds (distance) P-C4' energy: -50.304
flat angles C4'-P-C4' energy: -61.620
flat angles P-C4'-P energy: -39.172
tors. eta vs tors. theta energy: -104.819
Dist. restrs. and SS energy: 1.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -1103.791295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.791295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.766303 (E_RNA)
where:
Base-Base interactions energy: -786.068
where: short stacking energy: -309.807
Base-Backbone interact. energy: -0.345
local terms energy: -318.352398
where:
bonds (distance) C4'-P energy: -62.409
bonds (distance) P-C4' energy: -58.080
flat angles C4'-P-C4' energy: -70.375
flat angles P-C4'-P energy: -46.508
tors. eta vs tors. theta energy: -80.980
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: 7, replica: 3
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -1074.173245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.173245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.916179 (E_RNA)
where:
Base-Base interactions energy: -767.247
where: short stacking energy: -309.656
Base-Backbone interact. energy: 1.073
local terms energy: -310.741999
where:
bonds (distance) C4'-P energy: -62.877
bonds (distance) P-C4' energy: -39.723
flat angles C4'-P-C4' energy: -68.606
flat angles P-C4'-P energy: -46.719
tors. eta vs tors. theta energy: -92.816
Dist. restrs. and SS energy: 2.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -1065.594669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.594669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.605036 (E_RNA)
where:
Base-Base interactions energy: -761.988
where: short stacking energy: -301.962
Base-Backbone interact. energy: -0.441
local terms energy: -305.175362
where:
bonds (distance) C4'-P energy: -53.200
bonds (distance) P-C4' energy: -63.089
flat angles C4'-P-C4' energy: -61.004
flat angles P-C4'-P energy: -41.442
tors. eta vs tors. theta energy: -86.440
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: 9, replica: 10
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -1022.967996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.967996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.211800 (E_RNA)
where:
Base-Base interactions energy: -749.917
where: short stacking energy: -290.215
Base-Backbone interact. energy: 0.682
local terms energy: -274.976477
where:
bonds (distance) C4'-P energy: -61.896
bonds (distance) P-C4' energy: -45.861
flat angles C4'-P-C4' energy: -51.759
flat angles P-C4'-P energy: -40.236
tors. eta vs tors. theta energy: -75.225
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: 10, replica: 1
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -1037.931452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.931452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.325047 (E_RNA)
where:
Base-Base interactions energy: -746.174
where: short stacking energy: -301.501
Base-Backbone interact. energy: -0.043
local terms energy: -295.108318
where:
bonds (distance) C4'-P energy: -48.052
bonds (distance) P-C4' energy: -53.124
flat angles C4'-P-C4' energy: -61.939
flat angles P-C4'-P energy: -47.888
tors. eta vs tors. theta energy: -84.105
Dist. restrs. and SS energy: 3.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -1299.561052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.561052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.143760 (E_RNA)
where:
Base-Base interactions energy: -914.670
where: short stacking energy: -380.310
Base-Backbone interact. energy: 2.224
local terms energy: -387.697659
where:
bonds (distance) C4'-P energy: -71.618
bonds (distance) P-C4' energy: -63.944
flat angles C4'-P-C4' energy: -79.764
flat angles P-C4'-P energy: -55.933
tors. eta vs tors. theta energy: -116.439
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: 2, replica: 2
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -1263.724026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.724026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.659979 (E_RNA)
where:
Base-Base interactions energy: -902.507
where: short stacking energy: -361.998
Base-Backbone interact. energy: -1.069
local terms energy: -361.083630
where:
bonds (distance) C4'-P energy: -54.542
bonds (distance) P-C4' energy: -71.708
flat angles C4'-P-C4' energy: -66.176
flat angles P-C4'-P energy: -55.864
tors. eta vs tors. theta energy: -112.795
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: 3, replica: 7
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -1238.398060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.398060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.045184 (E_RNA)
where:
Base-Base interactions energy: -874.094
where: short stacking energy: -359.863
Base-Backbone interact. energy: -0.995
local terms energy: -363.956169
where:
bonds (distance) C4'-P energy: -69.506
bonds (distance) P-C4' energy: -54.405
flat angles C4'-P-C4' energy: -75.153
flat angles P-C4'-P energy: -59.405
tors. eta vs tors. theta energy: -105.487
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: 4, replica: 6
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -1226.109734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.109734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.826049 (E_RNA)
where:
Base-Base interactions energy: -876.516
where: short stacking energy: -361.049
Base-Backbone interact. energy: 2.034
local terms energy: -353.241962
where:
bonds (distance) C4'-P energy: -63.294
bonds (distance) P-C4' energy: -70.042
flat angles C4'-P-C4' energy: -63.806
flat angles P-C4'-P energy: -50.050
tors. eta vs tors. theta energy: -106.051
Dist. restrs. and SS energy: 0.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -1178.150186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.150186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.117748 (E_RNA)
where:
Base-Base interactions energy: -834.362
where: short stacking energy: -335.894
Base-Backbone interact. energy: -1.225
local terms energy: -343.531328
where:
bonds (distance) C4'-P energy: -66.756
bonds (distance) P-C4' energy: -64.225
flat angles C4'-P-C4' energy: -67.309
flat angles P-C4'-P energy: -43.868
tors. eta vs tors. theta energy: -101.373
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -1123.637096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.637096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.564594 (E_RNA)
where:
Base-Base interactions energy: -802.347
where: short stacking energy: -324.676
Base-Backbone interact. energy: -0.220
local terms energy: -321.996878
where:
bonds (distance) C4'-P energy: -53.863
bonds (distance) P-C4' energy: -55.708
flat angles C4'-P-C4' energy: -69.322
flat angles P-C4'-P energy: -48.743
tors. eta vs tors. theta energy: -94.361
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: 7, replica: 5
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -1108.797742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.797742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.901082 (E_RNA)
where:
Base-Base interactions energy: -792.467
where: short stacking energy: -322.204
Base-Backbone interact. energy: -0.143
local terms energy: -317.290979
where:
bonds (distance) C4'-P energy: -55.125
bonds (distance) P-C4' energy: -54.453
flat angles C4'-P-C4' energy: -65.640
flat angles P-C4'-P energy: -47.870
tors. eta vs tors. theta energy: -94.203
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: 8, replica: 3
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -1052.455350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.455350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.709692 (E_RNA)
where:
Base-Base interactions energy: -751.766
where: short stacking energy: -290.613
Base-Backbone interact. energy: 1.767
local terms energy: -304.711303
where:
bonds (distance) C4'-P energy: -51.518
bonds (distance) P-C4' energy: -52.093
flat angles C4'-P-C4' energy: -67.341
flat angles P-C4'-P energy: -46.616
tors. eta vs tors. theta energy: -87.144
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: 9, replica: 1
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -1045.183251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.183251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.951312 (E_RNA)
where:
Base-Base interactions energy: -737.473
where: short stacking energy: -284.738
Base-Backbone interact. energy: -0.414
local terms energy: -310.064826
where:
bonds (distance) C4'-P energy: -54.560
bonds (distance) P-C4' energy: -49.796
flat angles C4'-P-C4' energy: -72.918
flat angles P-C4'-P energy: -50.134
tors. eta vs tors. theta energy: -82.657
Dist. restrs. and SS energy: 2.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -1004.891200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.891200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.202311 (E_RNA)
where:
Base-Base interactions energy: -720.457
where: short stacking energy: -284.637
Base-Backbone interact. energy: 0.064
local terms energy: -285.809294
where:
bonds (distance) C4'-P energy: -57.128
bonds (distance) P-C4' energy: -58.178
flat angles C4'-P-C4' energy: -58.275
flat angles P-C4'-P energy: -36.846
tors. eta vs tors. theta energy: -75.382
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: 4
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -1319.146725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.146725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.706763 (E_RNA)
where:
Base-Base interactions energy: -924.024
where: short stacking energy: -386.349
Base-Backbone interact. energy: -0.945
local terms energy: -394.737150
where:
bonds (distance) C4'-P energy: -71.377
bonds (distance) P-C4' energy: -69.811
flat angles C4'-P-C4' energy: -77.939
flat angles P-C4'-P energy: -55.839
tors. eta vs tors. theta energy: -119.771
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: 2, replica: 2
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -1270.343508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.343508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.051680 (E_RNA)
where:
Base-Base interactions energy: -905.653
where: short stacking energy: -364.040
Base-Backbone interact. energy: -0.377
local terms energy: -365.022071
where:
bonds (distance) C4'-P energy: -59.446
bonds (distance) P-C4' energy: -58.709
flat angles C4'-P-C4' energy: -79.291
flat angles P-C4'-P energy: -56.396
tors. eta vs tors. theta energy: -111.180
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: 3, replica: 7
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -1244.271048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.271048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.782804 (E_RNA)
where:
Base-Base interactions energy: -896.064
where: short stacking energy: -367.924
Base-Backbone interact. energy: -1.833
local terms energy: -346.886107
where:
bonds (distance) C4'-P energy: -48.273
bonds (distance) P-C4' energy: -60.779
flat angles C4'-P-C4' energy: -76.893
flat angles P-C4'-P energy: -49.515
tors. eta vs tors. theta energy: -111.426
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: 6
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -1232.729011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.729011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.445796 (E_RNA)
where:
Base-Base interactions energy: -884.170
where: short stacking energy: -362.815
Base-Backbone interact. energy: 0.360
local terms energy: -349.635152
where:
bonds (distance) C4'-P energy: -63.832
bonds (distance) P-C4' energy: -55.766
flat angles C4'-P-C4' energy: -70.315
flat angles P-C4'-P energy: -50.835
tors. eta vs tors. theta energy: -108.887
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: 5, replica: 9
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -1200.758015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.758015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.795830 (E_RNA)
where:
Base-Base interactions energy: -855.022
where: short stacking energy: -349.126
Base-Backbone interact. energy: -1.536
local terms energy: -346.238036
where:
bonds (distance) C4'-P energy: -55.722
bonds (distance) P-C4' energy: -54.106
flat angles C4'-P-C4' energy: -72.709
flat angles P-C4'-P energy: -52.776
tors. eta vs tors. theta energy: -110.924
Dist. restrs. and SS energy: 2.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -1148.641631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.641631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.558048 (E_RNA)
where:
Base-Base interactions energy: -809.506
where: short stacking energy: -328.318
Base-Backbone interact. energy: -0.240
local terms energy: -342.812217
where:
bonds (distance) C4'-P energy: -66.564
bonds (distance) P-C4' energy: -63.602
flat angles C4'-P-C4' energy: -63.782
flat angles P-C4'-P energy: -52.229
tors. eta vs tors. theta energy: -96.636
Dist. restrs. and SS energy: 3.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -1093.550113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.550113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.741352 (E_RNA)
where:
Base-Base interactions energy: -781.112
where: short stacking energy: -309.162
Base-Backbone interact. energy: 0.147
local terms energy: -313.776066
where:
bonds (distance) C4'-P energy: -60.563
bonds (distance) P-C4' energy: -49.537
flat angles C4'-P-C4' energy: -71.835
flat angles P-C4'-P energy: -46.854
tors. eta vs tors. theta energy: -84.987
Dist. restrs. and SS energy: 1.191 (S_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: 435
Temperature: 1.250000
Total energy: -1038.205907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.205907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.034215 (E_RNA)
where:
Base-Base interactions energy: -737.243
where: short stacking energy: -295.568
Base-Backbone interact. energy: -0.640
local terms energy: -307.151361
where:
bonds (distance) C4'-P energy: -48.895
bonds (distance) P-C4' energy: -68.498
flat angles C4'-P-C4' energy: -62.367
flat angles P-C4'-P energy: -43.053
tors. eta vs tors. theta energy: -84.337
Dist. restrs. and SS energy: 6.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -1026.881320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.881320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.638601 (E_RNA)
where:
Base-Base interactions energy: -741.796
where: short stacking energy: -281.171
Base-Backbone interact. energy: -2.114
local terms energy: -285.728021
where:
bonds (distance) C4'-P energy: -52.880
bonds (distance) P-C4' energy: -56.896
flat angles C4'-P-C4' energy: -58.931
flat angles P-C4'-P energy: -37.949
tors. eta vs tors. theta energy: -79.072
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: 10, replica: 10
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -1015.704974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.704974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.509928 (E_RNA)
where:
Base-Base interactions energy: -751.498
where: short stacking energy: -301.951
Base-Backbone interact. energy: -2.504
local terms energy: -263.507750
where:
bonds (distance) C4'-P energy: -24.041
bonds (distance) P-C4' energy: -60.174
flat angles C4'-P-C4' energy: -63.067
flat angles P-C4'-P energy: -44.015
tors. eta vs tors. theta energy: -72.210
Dist. restrs. and SS energy: 1.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -1297.072743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.072743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.332943 (E_RNA)
where:
Base-Base interactions energy: -913.432
where: short stacking energy: -375.867
Base-Backbone interact. energy: 0.160
local terms energy: -385.061155
where:
bonds (distance) C4'-P energy: -63.799
bonds (distance) P-C4' energy: -69.161
flat angles C4'-P-C4' energy: -79.870
flat angles P-C4'-P energy: -50.301
tors. eta vs tors. theta energy: -121.931
Dist. restrs. and SS energy: 1.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -1255.463882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.463882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.158684 (E_RNA)
where:
Base-Base interactions energy: -900.827
where: short stacking energy: -363.253
Base-Backbone interact. energy: -0.849
local terms energy: -354.481964
where:
bonds (distance) C4'-P energy: -58.804
bonds (distance) P-C4' energy: -60.378
flat angles C4'-P-C4' energy: -77.271
flat angles P-C4'-P energy: -49.625
tors. eta vs tors. theta energy: -108.404
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: 3, replica: 6
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -1251.014562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.014562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.080971 (E_RNA)
where:
Base-Base interactions energy: -890.670
where: short stacking energy: -368.995
Base-Backbone interact. energy: 0.057
local terms energy: -361.468023
where:
bonds (distance) C4'-P energy: -65.237
bonds (distance) P-C4' energy: -55.362
flat angles C4'-P-C4' energy: -74.386
flat angles P-C4'-P energy: -53.218
tors. eta vs tors. theta energy: -113.264
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -1214.391686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.391686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.938746 (E_RNA)
where:
Base-Base interactions energy: -856.106
where: short stacking energy: -343.079
Base-Backbone interact. energy: -0.929
local terms energy: -358.903352
where:
bonds (distance) C4'-P energy: -61.138
bonds (distance) P-C4' energy: -62.279
flat angles C4'-P-C4' energy: -71.874
flat angles P-C4'-P energy: -56.810
tors. eta vs tors. theta energy: -106.802
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: 5, replica: 9
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -1209.482615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.482615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.460307 (E_RNA)
where:
Base-Base interactions energy: -857.756
where: short stacking energy: -348.813
Base-Backbone interact. energy: -0.332
local terms energy: -352.372751
where:
bonds (distance) C4'-P energy: -56.744
bonds (distance) P-C4' energy: -60.293
flat angles C4'-P-C4' energy: -82.861
flat angles P-C4'-P energy: -45.510
tors. eta vs tors. theta energy: -106.965
Dist. restrs. and SS energy: 0.978 (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: 8
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -1147.403663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.403663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.693380 (E_RNA)
where:
Base-Base interactions energy: -797.584
where: short stacking energy: -329.376
Base-Backbone interact. energy: -0.317
local terms energy: -350.791734
where:
bonds (distance) C4'-P energy: -60.434
bonds (distance) P-C4' energy: -64.910
flat angles C4'-P-C4' energy: -71.426
flat angles P-C4'-P energy: -52.636
tors. eta vs tors. theta energy: -101.386
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: 7, replica: 5
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -1095.255691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.255691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.776982 (E_RNA)
where:
Base-Base interactions energy: -773.321
where: short stacking energy: -295.534
Base-Backbone interact. energy: -0.347
local terms energy: -324.109299
where:
bonds (distance) C4'-P energy: -42.033
bonds (distance) P-C4' energy: -68.835
flat angles C4'-P-C4' energy: -75.587
flat angles P-C4'-P energy: -42.534
tors. eta vs tors. theta energy: -95.121
Dist. restrs. and SS energy: 2.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -1045.829461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.829461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.669236 (E_RNA)
where:
Base-Base interactions energy: -746.439
where: short stacking energy: -290.900
Base-Backbone interact. energy: -0.260
local terms energy: -302.970629
where:
bonds (distance) C4'-P energy: -59.243
bonds (distance) P-C4' energy: -70.031
flat angles C4'-P-C4' energy: -52.686
flat angles P-C4'-P energy: -41.736
tors. eta vs tors. theta energy: -79.274
Dist. restrs. and SS energy: 3.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -1019.308180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.308180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.604470 (E_RNA)
where:
Base-Base interactions energy: -737.037
where: short stacking energy: -276.453
Base-Backbone interact. energy: 3.873
local terms energy: -287.440150
where:
bonds (distance) C4'-P energy: -48.827
bonds (distance) P-C4' energy: -59.951
flat angles C4'-P-C4' energy: -56.282
flat angles P-C4'-P energy: -40.656
tors. eta vs tors. theta energy: -81.724
Dist. restrs. and SS energy: 1.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -1038.727457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.727457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.814881 (E_RNA)
where:
Base-Base interactions energy: -750.565
where: short stacking energy: -289.706
Base-Backbone interact. energy: -1.313
local terms energy: -288.936080
where:
bonds (distance) C4'-P energy: -53.610
bonds (distance) P-C4' energy: -53.968
flat angles C4'-P-C4' energy: -57.383
flat angles P-C4'-P energy: -38.010
tors. eta vs tors. theta energy: -85.965
Dist. restrs. and SS energy: 2.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -1300.086505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.086505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.873265 (E_RNA)
where:
Base-Base interactions energy: -914.186
where: short stacking energy: -384.406
Base-Backbone interact. energy: -0.585
local terms energy: -386.102376
where:
bonds (distance) C4'-P energy: -62.903
bonds (distance) P-C4' energy: -61.768
flat angles C4'-P-C4' energy: -82.699
flat angles P-C4'-P energy: -57.625
tors. eta vs tors. theta energy: -121.107
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: 2, replica: 6
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -1259.316625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.316625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.160062 (E_RNA)
where:
Base-Base interactions energy: -898.667
where: short stacking energy: -370.006
Base-Backbone interact. energy: -0.167
local terms energy: -361.325981
where:
bonds (distance) C4'-P energy: -56.965
bonds (distance) P-C4' energy: -66.134
flat angles C4'-P-C4' energy: -71.397
flat angles P-C4'-P energy: -56.077
tors. eta vs tors. theta energy: -110.753
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -1254.302538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.302538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.991372 (E_RNA)
where:
Base-Base interactions energy: -890.181
where: short stacking energy: -375.588
Base-Backbone interact. energy: 1.680
local terms energy: -366.491019
where:
bonds (distance) C4'-P energy: -60.629
bonds (distance) P-C4' energy: -60.521
flat angles C4'-P-C4' energy: -77.841
flat angles P-C4'-P energy: -47.440
tors. eta vs tors. theta energy: -120.059
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: 4, replica: 7
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -1221.330567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.330567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.072555 (E_RNA)
where:
Base-Base interactions energy: -866.226
where: short stacking energy: -346.788
Base-Backbone interact. energy: -0.441
local terms energy: -355.548460
where:
bonds (distance) C4'-P energy: -67.051
bonds (distance) P-C4' energy: -62.806
flat angles C4'-P-C4' energy: -71.416
flat angles P-C4'-P energy: -49.795
tors. eta vs tors. theta energy: -104.480
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -1201.916752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.916752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.475069 (E_RNA)
where:
Base-Base interactions energy: -841.127
where: short stacking energy: -355.884
Base-Backbone interact. energy: -0.828
local terms energy: -361.519345
where:
bonds (distance) C4'-P energy: -67.693
bonds (distance) P-C4' energy: -63.635
flat angles C4'-P-C4' energy: -76.894
flat angles P-C4'-P energy: -48.296
tors. eta vs tors. theta energy: -105.002
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: 6, replica: 8
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -1161.751137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.751137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.098310 (E_RNA)
where:
Base-Base interactions energy: -824.156
where: short stacking energy: -343.220
Base-Backbone interact. energy: -0.951
local terms energy: -337.991892
where:
bonds (distance) C4'-P energy: -61.342
bonds (distance) P-C4' energy: -54.126
flat angles C4'-P-C4' energy: -67.478
flat angles P-C4'-P energy: -49.655
tors. eta vs tors. theta energy: -105.391
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: 7, replica: 5
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -1146.406736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.406736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.735539 (E_RNA)
where:
Base-Base interactions energy: -813.660
where: short stacking energy: -332.792
Base-Backbone interact. energy: -0.139
local terms energy: -333.936537
where:
bonds (distance) C4'-P energy: -55.576
bonds (distance) P-C4' energy: -55.144
flat angles C4'-P-C4' energy: -68.610
flat angles P-C4'-P energy: -50.343
tors. eta vs tors. theta energy: -104.263
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: 8, replica: 3
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -1046.778992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.778992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.935238 (E_RNA)
where:
Base-Base interactions energy: -750.633
where: short stacking energy: -301.247
Base-Backbone interact. energy: -0.900
local terms energy: -303.703768
where:
bonds (distance) C4'-P energy: -53.837
bonds (distance) P-C4' energy: -54.757
flat angles C4'-P-C4' energy: -69.046
flat angles P-C4'-P energy: -40.713
tors. eta vs tors. theta energy: -85.351
Dist. restrs. and SS energy: 8.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -1033.596638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.596638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.412826 (E_RNA)
where:
Base-Base interactions energy: -743.671
where: short stacking energy: -285.305
Base-Backbone interact. energy: -0.499
local terms energy: -290.242235
where:
bonds (distance) C4'-P energy: -50.236
bonds (distance) P-C4' energy: -55.611
flat angles C4'-P-C4' energy: -62.264
flat angles P-C4'-P energy: -38.683
tors. eta vs tors. theta energy: -83.449
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: 10, replica: 1
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -1044.714837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.714837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.755936 (E_RNA)
where:
Base-Base interactions energy: -774.870
where: short stacking energy: -312.637
Base-Backbone interact. energy: 0.321
local terms energy: -271.207090
where:
bonds (distance) C4'-P energy: -45.922
bonds (distance) P-C4' energy: -57.197
flat angles C4'-P-C4' energy: -50.287
flat angles P-C4'-P energy: -28.007
tors. eta vs tors. theta energy: -89.795
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: 4
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -1291.797977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.797977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.271085 (E_RNA)
where:
Base-Base interactions energy: -923.797
where: short stacking energy: -387.012
Base-Backbone interact. energy: -0.444
local terms energy: -368.030691
where:
bonds (distance) C4'-P energy: -61.537
bonds (distance) P-C4' energy: -64.963
flat angles C4'-P-C4' energy: -72.662
flat angles P-C4'-P energy: -49.827
tors. eta vs tors. theta energy: -119.042
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: 2, replica: 6
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -1274.681183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.681183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.076503 (E_RNA)
where:
Base-Base interactions energy: -893.306
where: short stacking energy: -365.680
Base-Backbone interact. energy: 1.253
local terms energy: -384.023605
where:
bonds (distance) C4'-P energy: -63.213
bonds (distance) P-C4' energy: -68.267
flat angles C4'-P-C4' energy: -74.016
flat angles P-C4'-P energy: -58.013
tors. eta vs tors. theta energy: -120.515
Dist. restrs. and SS energy: 1.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -1259.038139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.038139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.050704 (E_RNA)
where:
Base-Base interactions energy: -895.869
where: short stacking energy: -381.236
Base-Backbone interact. energy: -0.985
local terms energy: -364.274359
where:
bonds (distance) C4'-P energy: -52.899
bonds (distance) P-C4' energy: -64.811
flat angles C4'-P-C4' energy: -73.140
flat angles P-C4'-P energy: -54.859
tors. eta vs tors. theta energy: -118.566
Dist. restrs. and SS energy: 2.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -1245.195511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.195511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.146182 (E_RNA)
where:
Base-Base interactions energy: -882.882
where: short stacking energy: -360.683
Base-Backbone interact. energy: -0.449
local terms energy: -362.815090
where:
bonds (distance) C4'-P energy: -57.928
bonds (distance) P-C4' energy: -68.045
flat angles C4'-P-C4' energy: -72.758
flat angles P-C4'-P energy: -51.785
tors. eta vs tors. theta energy: -112.299
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -1215.099912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.099912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.656783 (E_RNA)
where:
Base-Base interactions energy: -860.316
where: short stacking energy: -346.547
Base-Backbone interact. energy: -1.050
local terms energy: -354.291513
where:
bonds (distance) C4'-P energy: -58.616
bonds (distance) P-C4' energy: -62.693
flat angles C4'-P-C4' energy: -70.892
flat angles P-C4'-P energy: -51.852
tors. eta vs tors. theta energy: -110.239
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: 8
=====================================
Write number: 438
Temperature: 1.150000
Total energy: -1191.150656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.150656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.192064 (E_RNA)
where:
Base-Base interactions energy: -836.136
where: short stacking energy: -339.608
Base-Backbone interact. energy: -1.172
local terms energy: -354.884023
where:
bonds (distance) C4'-P energy: -75.447
bonds (distance) P-C4' energy: -61.430
flat angles C4'-P-C4' energy: -70.853
flat angles P-C4'-P energy: -48.378
tors. eta vs tors. theta energy: -98.776
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: 7, replica: 3
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -1060.954037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.954037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.738711 (E_RNA)
where:
Base-Base interactions energy: -753.085
where: short stacking energy: -293.437
Base-Backbone interact. energy: -2.146
local terms energy: -306.508041
where:
bonds (distance) C4'-P energy: -53.662
bonds (distance) P-C4' energy: -59.614
flat angles C4'-P-C4' energy: -68.692
flat angles P-C4'-P energy: -42.361
tors. eta vs tors. theta energy: -82.179
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: 5
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -1096.856805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.856805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.565255 (E_RNA)
where:
Base-Base interactions energy: -780.913
where: short stacking energy: -322.309
Base-Backbone interact. energy: -0.457
local terms energy: -319.195243
where:
bonds (distance) C4'-P energy: -49.728
bonds (distance) P-C4' energy: -60.701
flat angles C4'-P-C4' energy: -62.616
flat angles P-C4'-P energy: -43.657
tors. eta vs tors. theta energy: -102.492
Dist. restrs. and SS energy: 3.708 (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: 10
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -1076.375676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.375676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.198206 (E_RNA)
where:
Base-Base interactions energy: -777.799
where: short stacking energy: -317.692
Base-Backbone interact. energy: 3.362
local terms energy: -302.760953
where:
bonds (distance) C4'-P energy: -40.452
bonds (distance) P-C4' energy: -62.526
flat angles C4'-P-C4' energy: -72.961
flat angles P-C4'-P energy: -40.542
tors. eta vs tors. theta energy: -86.281
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: 1
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -1018.256544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.256544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.177223 (E_RNA)
where:
Base-Base interactions energy: -747.044
where: short stacking energy: -290.523
Base-Backbone interact. energy: -0.868
local terms energy: -276.265346
where:
bonds (distance) C4'-P energy: -44.664
bonds (distance) P-C4' energy: -50.069
flat angles C4'-P-C4' energy: -63.113
flat angles P-C4'-P energy: -41.049
tors. eta vs tors. theta energy: -77.370
Dist. restrs. and SS energy: 5.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -1308.884065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.884065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.846435 (E_RNA)
where:
Base-Base interactions energy: -925.721
where: short stacking energy: -388.242
Base-Backbone interact. energy: -0.231
local terms energy: -383.894518
where:
bonds (distance) C4'-P energy: -67.387
bonds (distance) P-C4' energy: -63.517
flat angles C4'-P-C4' energy: -73.379
flat angles P-C4'-P energy: -62.749
tors. eta vs tors. theta energy: -116.862
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: 2, replica: 7
=====================================
Write number: 439
Temperature: 0.950000
Total energy: -1268.697436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.697436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.238308 (E_RNA)
where:
Base-Base interactions energy: -898.721
where: short stacking energy: -378.888
Base-Backbone interact. energy: -0.212
local terms energy: -371.305200
where:
bonds (distance) C4'-P energy: -67.233
bonds (distance) P-C4' energy: -56.767
flat angles C4'-P-C4' energy: -74.720
flat angles P-C4'-P energy: -54.211
tors. eta vs tors. theta energy: -118.373
Dist. restrs. and SS energy: 1.541 (S_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: 439
Temperature: 1.000000
Total energy: -1250.756794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.756794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.488946 (E_RNA)
where:
Base-Base interactions energy: -889.857
where: short stacking energy: -368.278
Base-Backbone interact. energy: 1.963
local terms energy: -363.594871
where:
bonds (distance) C4'-P energy: -58.745
bonds (distance) P-C4' energy: -64.551
flat angles C4'-P-C4' energy: -74.858
flat angles P-C4'-P energy: -52.570
tors. eta vs tors. theta energy: -112.871
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: 4, replica: 2
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -1238.265639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.265639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.549429 (E_RNA)
where:
Base-Base interactions energy: -879.471
where: short stacking energy: -372.787
Base-Backbone interact. energy: 0.222
local terms energy: -360.300990
where:
bonds (distance) C4'-P energy: -55.332
bonds (distance) P-C4' energy: -58.987
flat angles C4'-P-C4' energy: -78.234
flat angles P-C4'-P energy: -56.904
tors. eta vs tors. theta energy: -110.845
Dist. restrs. and SS energy: 1.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -1203.153733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.153733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.055622 (E_RNA)
where:
Base-Base interactions energy: -863.114
where: short stacking energy: -351.654
Base-Backbone interact. energy: 0.804
local terms energy: -341.745468
where:
bonds (distance) C4'-P energy: -49.087
bonds (distance) P-C4' energy: -66.228
flat angles C4'-P-C4' energy: -74.048
flat angles P-C4'-P energy: -46.263
tors. eta vs tors. theta energy: -106.120
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: 6, replica: 8
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -1138.327593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.327593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.724797 (E_RNA)
where:
Base-Base interactions energy: -799.265
where: short stacking energy: -322.315
Base-Backbone interact. energy: 1.758
local terms energy: -343.218321
where:
bonds (distance) C4'-P energy: -53.953
bonds (distance) P-C4' energy: -57.601
flat angles C4'-P-C4' energy: -76.946
flat angles P-C4'-P energy: -58.444
tors. eta vs tors. theta energy: -96.275
Dist. restrs. and SS energy: 2.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -1078.112049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.112049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.187547 (E_RNA)
where:
Base-Base interactions energy: -767.137
where: short stacking energy: -304.070
Base-Backbone interact. energy: -1.279
local terms energy: -311.771693
where:
bonds (distance) C4'-P energy: -52.808
bonds (distance) P-C4' energy: -56.651
flat angles C4'-P-C4' energy: -72.430
flat angles P-C4'-P energy: -41.204
tors. eta vs tors. theta energy: -88.679
Dist. restrs. and SS energy: 2.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -1089.127410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.127410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.268008 (E_RNA)
where:
Base-Base interactions energy: -765.599
where: short stacking energy: -308.108
Base-Backbone interact. energy: -0.574
local terms energy: -324.094802
where:
bonds (distance) C4'-P energy: -65.246
bonds (distance) P-C4' energy: -53.061
flat angles C4'-P-C4' energy: -55.276
flat angles P-C4'-P energy: -55.158
tors. eta vs tors. theta energy: -95.353
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: 9, replica: 5
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -1039.984924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.984924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.541037 (E_RNA)
where:
Base-Base interactions energy: -741.408
where: short stacking energy: -292.336
Base-Backbone interact. energy: 0.225
local terms energy: -301.358641
where:
bonds (distance) C4'-P energy: -51.578
bonds (distance) P-C4' energy: -52.947
flat angles C4'-P-C4' energy: -65.694
flat angles P-C4'-P energy: -46.642
tors. eta vs tors. theta energy: -84.497
Dist. restrs. and SS energy: 2.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -1027.803431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.803431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.203239 (E_RNA)
where:
Base-Base interactions energy: -759.124
where: short stacking energy: -297.797
Base-Backbone interact. energy: 0.525
local terms energy: -271.604047
where:
bonds (distance) C4'-P energy: -51.433
bonds (distance) P-C4' energy: -45.991
flat angles C4'-P-C4' energy: -57.784
flat angles P-C4'-P energy: -33.456
tors. eta vs tors. theta energy: -82.940
Dist. restrs. and SS energy: 2.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -1314.109430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.109430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.920548 (E_RNA)
where:
Base-Base interactions energy: -921.517
where: short stacking energy: -390.311
Base-Backbone interact. energy: -1.360
local terms energy: -392.044009
where:
bonds (distance) C4'-P energy: -65.234
bonds (distance) P-C4' energy: -73.944
flat angles C4'-P-C4' energy: -75.402
flat angles P-C4'-P energy: -58.300
tors. eta vs tors. theta energy: -119.164
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: 2, replica: 7
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -1276.411064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.411064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.977029 (E_RNA)
where:
Base-Base interactions energy: -903.311
where: short stacking energy: -377.614
Base-Backbone interact. energy: -0.850
local terms energy: -372.816525
where:
bonds (distance) C4'-P energy: -64.003
bonds (distance) P-C4' energy: -60.247
flat angles C4'-P-C4' energy: -79.555
flat angles P-C4'-P energy: -57.832
tors. eta vs tors. theta energy: -111.180
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: 6
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -1270.635650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.635650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.254652 (E_RNA)
where:
Base-Base interactions energy: -895.445
where: short stacking energy: -373.111
Base-Backbone interact. energy: -0.372
local terms energy: -375.437180
where:
bonds (distance) C4'-P energy: -65.399
bonds (distance) P-C4' energy: -61.516
flat angles C4'-P-C4' energy: -80.974
flat angles P-C4'-P energy: -50.878
tors. eta vs tors. theta energy: -116.670
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: 4, replica: 2
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -1241.889696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.889696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.451556 (E_RNA)
where:
Base-Base interactions energy: -873.566
where: short stacking energy: -373.950
Base-Backbone interact. energy: 2.174
local terms energy: -372.060201
where:
bonds (distance) C4'-P energy: -60.498
bonds (distance) P-C4' energy: -68.619
flat angles C4'-P-C4' energy: -79.554
flat angles P-C4'-P energy: -49.655
tors. eta vs tors. theta energy: -113.734
Dist. restrs. and SS energy: 1.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -1177.685434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.685434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.090614 (E_RNA)
where:
Base-Base interactions energy: -834.865
where: short stacking energy: -342.403
Base-Backbone interact. energy: -0.560
local terms energy: -343.665006
where:
bonds (distance) C4'-P energy: -59.352
bonds (distance) P-C4' energy: -58.668
flat angles C4'-P-C4' energy: -72.474
flat angles P-C4'-P energy: -50.158
tors. eta vs tors. theta energy: -103.013
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: 6, replica: 8
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -1145.696551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.696551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.775464 (E_RNA)
where:
Base-Base interactions energy: -819.918
where: short stacking energy: -323.923
Base-Backbone interact. energy: -0.629
local terms energy: -326.228812
where:
bonds (distance) C4'-P energy: -58.099
bonds (distance) P-C4' energy: -61.140
flat angles C4'-P-C4' energy: -67.017
flat angles P-C4'-P energy: -44.933
tors. eta vs tors. theta energy: -95.039
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: 7, replica: 10
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -1082.730481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.730481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.449230 (E_RNA)
where:
Base-Base interactions energy: -783.015
where: short stacking energy: -298.421
Base-Backbone interact. energy: 0.290
local terms energy: -300.724879
where:
bonds (distance) C4'-P energy: -64.714
bonds (distance) P-C4' energy: -57.777
flat angles C4'-P-C4' energy: -58.112
flat angles P-C4'-P energy: -37.781
tors. eta vs tors. theta energy: -82.341
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: 440
Temperature: 1.250000
Total energy: -1072.787663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.787663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.498346 (E_RNA)
where:
Base-Base interactions energy: -762.751
where: short stacking energy: -303.168
Base-Backbone interact. energy: 3.487
local terms energy: -314.278277
where:
bonds (distance) C4'-P energy: -48.728
bonds (distance) P-C4' energy: -55.909
flat angles C4'-P-C4' energy: -72.692
flat angles P-C4'-P energy: -43.393
tors. eta vs tors. theta energy: -93.556
Dist. restrs. and SS energy: 0.711 (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: 1
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -1048.183098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.183098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.121611 (E_RNA)
where:
Base-Base interactions energy: -769.032
where: short stacking energy: -307.216
Base-Backbone interact. energy: -1.482
local terms energy: -280.608161
where:
bonds (distance) C4'-P energy: -49.410
bonds (distance) P-C4' energy: -49.186
flat angles C4'-P-C4' energy: -59.334
flat angles P-C4'-P energy: -36.339
tors. eta vs tors. theta energy: -86.340
Dist. restrs. and SS energy: 2.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -1019.011268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.011268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.639154 (E_RNA)
where:
Base-Base interactions energy: -734.099
where: short stacking energy: -279.002
Base-Backbone interact. energy: 1.052
local terms energy: -287.592000
where:
bonds (distance) C4'-P energy: -47.016
bonds (distance) P-C4' energy: -56.934
flat angles C4'-P-C4' energy: -54.527
flat angles P-C4'-P energy: -43.801
tors. eta vs tors. theta energy: -85.314
Dist. restrs. and SS energy: 1.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -1301.171417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.171417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.109547 (E_RNA)
where:
Base-Base interactions energy: -936.506
where: short stacking energy: -386.560
Base-Backbone interact. energy: -0.681
local terms energy: -364.922508
where:
bonds (distance) C4'-P energy: -61.651
bonds (distance) P-C4' energy: -50.865
flat angles C4'-P-C4' energy: -82.866
flat angles P-C4'-P energy: -54.698
tors. eta vs tors. theta energy: -114.843
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: 2, replica: 7
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -1271.042779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.042779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.056090 (E_RNA)
where:
Base-Base interactions energy: -893.867
where: short stacking energy: -374.905
Base-Backbone interact. energy: -1.798
local terms energy: -376.390864
where:
bonds (distance) C4'-P energy: -64.853
bonds (distance) P-C4' energy: -65.621
flat angles C4'-P-C4' energy: -77.323
flat angles P-C4'-P energy: -55.939
tors. eta vs tors. theta energy: -112.655
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: 3, replica: 6
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -1242.971887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.971887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.487012 (E_RNA)
where:
Base-Base interactions energy: -884.479
where: short stacking energy: -361.840
Base-Backbone interact. energy: -0.208
local terms energy: -359.800526
where:
bonds (distance) C4'-P energy: -50.016
bonds (distance) P-C4' energy: -66.547
flat angles C4'-P-C4' energy: -82.925
flat angles P-C4'-P energy: -49.833
tors. eta vs tors. theta energy: -110.481
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: 4, replica: 2
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -1245.724311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.724311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.268740 (E_RNA)
where:
Base-Base interactions energy: -881.167
where: short stacking energy: -370.409
Base-Backbone interact. energy: -0.654
local terms energy: -365.902471
where:
bonds (distance) C4'-P energy: -70.183
bonds (distance) P-C4' energy: -50.304
flat angles C4'-P-C4' energy: -74.418
flat angles P-C4'-P energy: -57.982
tors. eta vs tors. theta energy: -113.016
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -1204.289386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.289386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.971280 (E_RNA)
where:
Base-Base interactions energy: -833.506
where: short stacking energy: -345.951
Base-Backbone interact. energy: -1.658
local terms energy: -369.806571
where:
bonds (distance) C4'-P energy: -70.721
bonds (distance) P-C4' energy: -61.449
flat angles C4'-P-C4' energy: -75.937
flat angles P-C4'-P energy: -50.797
tors. eta vs tors. theta energy: -110.902
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: 6, replica: 8
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -1137.898556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.898556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.157102 (E_RNA)
where:
Base-Base interactions energy: -813.083
where: short stacking energy: -341.419
Base-Backbone interact. energy: -0.684
local terms energy: -325.390624
where:
bonds (distance) C4'-P energy: -58.949
bonds (distance) P-C4' energy: -51.888
flat angles C4'-P-C4' energy: -71.785
flat angles P-C4'-P energy: -40.790
tors. eta vs tors. theta energy: -101.978
Dist. restrs. and SS energy: 1.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -1110.169621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.169621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.696594 (E_RNA)
where:
Base-Base interactions energy: -795.509
where: short stacking energy: -311.556
Base-Backbone interact. energy: -0.768
local terms energy: -315.419112
where:
bonds (distance) C4'-P energy: -46.732
bonds (distance) P-C4' energy: -65.960
flat angles C4'-P-C4' energy: -65.655
flat angles P-C4'-P energy: -46.443
tors. eta vs tors. theta energy: -90.629
Dist. restrs. and SS energy: 1.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -1054.567071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.567071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.726508 (E_RNA)
where:
Base-Base interactions energy: -737.548
where: short stacking energy: -294.397
Base-Backbone interact. energy: -0.527
local terms energy: -317.651413
where:
bonds (distance) C4'-P energy: -66.029
bonds (distance) P-C4' energy: -60.556
flat angles C4'-P-C4' energy: -64.080
flat angles P-C4'-P energy: -47.709
tors. eta vs tors. theta energy: -79.278
Dist. restrs. and SS energy: 1.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -1063.041109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.041109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.108400 (E_RNA)
where:
Base-Base interactions energy: -750.809
where: short stacking energy: -282.891
Base-Backbone interact. energy: -0.087
local terms energy: -313.212740
where:
bonds (distance) C4'-P energy: -52.474
bonds (distance) P-C4' energy: -63.145
flat angles C4'-P-C4' energy: -74.425
flat angles P-C4'-P energy: -30.358
tors. eta vs tors. theta energy: -92.810
Dist. restrs. and SS energy: 1.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -1000.925264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.925264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.878573 (E_RNA)
where:
Base-Base interactions energy: -732.404
where: short stacking energy: -275.070
Base-Backbone interact. energy: 5.866
local terms energy: -276.340790
where:
bonds (distance) C4'-P energy: -55.211
bonds (distance) P-C4' energy: -54.588
flat angles C4'-P-C4' energy: -55.858
flat angles P-C4'-P energy: -36.671
tors. eta vs tors. theta energy: -74.013
Dist. restrs. and SS energy: 1.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -1301.055194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.055194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.193988 (E_RNA)
where:
Base-Base interactions energy: -920.147
where: short stacking energy: -389.202
Base-Backbone interact. energy: -0.613
local terms energy: -381.434046
where:
bonds (distance) C4'-P energy: -66.210
bonds (distance) P-C4' energy: -64.095
flat angles C4'-P-C4' energy: -77.559
flat angles P-C4'-P energy: -57.994
tors. eta vs tors. theta energy: -115.577
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: 2, replica: 4
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -1269.589344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.589344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.919279 (E_RNA)
where:
Base-Base interactions energy: -903.117
where: short stacking energy: -380.144
Base-Backbone interact. energy: -0.417
local terms energy: -366.385558
where:
bonds (distance) C4'-P energy: -65.063
bonds (distance) P-C4' energy: -63.691
flat angles C4'-P-C4' energy: -74.667
flat angles P-C4'-P energy: -43.964
tors. eta vs tors. theta energy: -119.001
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: 3, replica: 2
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -1256.019470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.019470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.849595 (E_RNA)
where:
Base-Base interactions energy: -886.386
where: short stacking energy: -365.971
Base-Backbone interact. energy: 0.401
local terms energy: -370.864141
where:
bonds (distance) C4'-P energy: -59.868
bonds (distance) P-C4' energy: -66.060
flat angles C4'-P-C4' energy: -77.044
flat angles P-C4'-P energy: -56.878
tors. eta vs tors. theta energy: -111.014
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: 4, replica: 6
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -1255.040335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.040335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.874611 (E_RNA)
where:
Base-Base interactions energy: -906.485
where: short stacking energy: -354.157
Base-Backbone interact. energy: 5.046
local terms energy: -355.435659
where:
bonds (distance) C4'-P energy: -67.585
bonds (distance) P-C4' energy: -69.472
flat angles C4'-P-C4' energy: -65.287
flat angles P-C4'-P energy: -42.915
tors. eta vs tors. theta energy: -110.177
Dist. restrs. and SS energy: 1.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -1165.367846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.367846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.301181 (E_RNA)
where:
Base-Base interactions energy: -807.659
where: short stacking energy: -324.172
Base-Backbone interact. energy: -0.669
local terms energy: -357.973428
where:
bonds (distance) C4'-P energy: -69.274
bonds (distance) P-C4' energy: -51.596
flat angles C4'-P-C4' energy: -77.339
flat angles P-C4'-P energy: -57.029
tors. eta vs tors. theta energy: -102.735
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: 6, replica: 8
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -1153.516490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.516490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.255937 (E_RNA)
where:
Base-Base interactions energy: -814.808
where: short stacking energy: -317.836
Base-Backbone interact. energy: -0.388
local terms energy: -339.059835
where:
bonds (distance) C4'-P energy: -50.854
bonds (distance) P-C4' energy: -65.009
flat angles C4'-P-C4' energy: -73.261
flat angles P-C4'-P energy: -57.726
tors. eta vs tors. theta energy: -92.211
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: 7, replica: 10
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -1055.051524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.051524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.634309 (E_RNA)
where:
Base-Base interactions energy: -764.907
where: short stacking energy: -280.501
Base-Backbone interact. energy: 6.497
local terms energy: -299.224562
where:
bonds (distance) C4'-P energy: -55.604
bonds (distance) P-C4' energy: -69.046
flat angles C4'-P-C4' energy: -62.225
flat angles P-C4'-P energy: -31.702
tors. eta vs tors. theta energy: -80.647
Dist. restrs. and SS energy: 2.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -1093.233859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.233859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.026090 (E_RNA)
where:
Base-Base interactions energy: -783.548
where: short stacking energy: -312.210
Base-Backbone interact. energy: 3.392
local terms energy: -313.869388
where:
bonds (distance) C4'-P energy: -53.445
bonds (distance) P-C4' energy: -47.734
flat angles C4'-P-C4' energy: -64.313
flat angles P-C4'-P energy: -53.217
tors. eta vs tors. theta energy: -95.160
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: 5
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -1036.068098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.068098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.544078 (E_RNA)
where:
Base-Base interactions energy: -738.282
where: short stacking energy: -286.310
Base-Backbone interact. energy: 1.324
local terms energy: -302.585951
where:
bonds (distance) C4'-P energy: -64.387
bonds (distance) P-C4' energy: -55.340
flat angles C4'-P-C4' energy: -55.478
flat angles P-C4'-P energy: -43.140
tors. eta vs tors. theta energy: -84.241
Dist. restrs. and SS energy: 3.476 (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: 1
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -1036.417303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.417303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.370907 (E_RNA)
where:
Base-Base interactions energy: -734.408
where: short stacking energy: -285.579
Base-Backbone interact. energy: 1.185
local terms energy: -306.148316
where:
bonds (distance) C4'-P energy: -53.256
bonds (distance) P-C4' energy: -51.212
flat angles C4'-P-C4' energy: -60.859
flat angles P-C4'-P energy: -50.688
tors. eta vs tors. theta energy: -90.133
Dist. restrs. and SS energy: 2.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -1295.333031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.333031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.215430 (E_RNA)
where:
Base-Base interactions energy: -896.871
where: short stacking energy: -370.477
Base-Backbone interact. energy: -1.344
local terms energy: -398.000914
where:
bonds (distance) C4'-P energy: -64.905
bonds (distance) P-C4' energy: -71.653
flat angles C4'-P-C4' energy: -81.830
flat angles P-C4'-P energy: -57.257
tors. eta vs tors. theta energy: -122.355
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: 2, replica: 4
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -1279.721825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.721825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.525636 (E_RNA)
where:
Base-Base interactions energy: -897.294
where: short stacking energy: -378.798
Base-Backbone interact. energy: -1.245
local terms energy: -381.986533
where:
bonds (distance) C4'-P energy: -62.341
bonds (distance) P-C4' energy: -70.392
flat angles C4'-P-C4' energy: -72.551
flat angles P-C4'-P energy: -60.609
tors. eta vs tors. theta energy: -116.093
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: 3, replica: 2
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -1255.347866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.347866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.955023 (E_RNA)
where:
Base-Base interactions energy: -896.434
where: short stacking energy: -362.849
Base-Backbone interact. energy: 0.207
local terms energy: -359.727860
where:
bonds (distance) C4'-P energy: -62.682
bonds (distance) P-C4' energy: -57.897
flat angles C4'-P-C4' energy: -74.086
flat angles P-C4'-P energy: -53.944
tors. eta vs tors. theta energy: -111.119
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: 4, replica: 6
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -1233.765854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.765854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.578132 (E_RNA)
where:
Base-Base interactions energy: -878.959
where: short stacking energy: -349.163
Base-Backbone interact. energy: -1.017
local terms energy: -354.602116
where:
bonds (distance) C4'-P energy: -66.263
bonds (distance) P-C4' energy: -57.490
flat angles C4'-P-C4' energy: -75.004
flat angles P-C4'-P energy: -48.167
tors. eta vs tors. theta energy: -107.679
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: 5, replica: 9
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -1152.674513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.674513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.816951 (E_RNA)
where:
Base-Base interactions energy: -800.711
where: short stacking energy: -333.965
Base-Backbone interact. energy: 0.687
local terms energy: -354.793100
where:
bonds (distance) C4'-P energy: -69.074
bonds (distance) P-C4' energy: -65.188
flat angles C4'-P-C4' energy: -75.888
flat angles P-C4'-P energy: -49.849
tors. eta vs tors. theta energy: -94.793
Dist. restrs. and SS energy: 2.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -1179.943723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.943723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.227059 (E_RNA)
where:
Base-Base interactions energy: -838.538
where: short stacking energy: -360.800
Base-Backbone interact. energy: -0.853
local terms energy: -341.836108
where:
bonds (distance) C4'-P energy: -64.786
bonds (distance) P-C4' energy: -56.994
flat angles C4'-P-C4' energy: -66.486
flat angles P-C4'-P energy: -49.470
tors. eta vs tors. theta energy: -104.101
Dist. restrs. and SS energy: 1.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -1065.913843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.913843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.003913 (E_RNA)
where:
Base-Base interactions energy: -760.913
where: short stacking energy: -305.878
Base-Backbone interact. energy: -0.883
local terms energy: -306.207862
where:
bonds (distance) C4'-P energy: -49.123
bonds (distance) P-C4' energy: -60.398
flat angles C4'-P-C4' energy: -64.038
flat angles P-C4'-P energy: -44.049
tors. eta vs tors. theta energy: -88.599
Dist. restrs. and SS energy: 2.090 (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: 3
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -1109.629485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.629485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.568790 (E_RNA)
where:
Base-Base interactions energy: -811.981
where: short stacking energy: -326.110
Base-Backbone interact. energy: 0.372
local terms energy: -300.960203
where:
bonds (distance) C4'-P energy: -55.737
bonds (distance) P-C4' energy: -38.373
flat angles C4'-P-C4' energy: -67.667
flat angles P-C4'-P energy: -44.683
tors. eta vs tors. theta energy: -94.499
Dist. restrs. and SS energy: 2.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -1001.729966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.729966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.583739 (E_RNA)
where:
Base-Base interactions energy: -728.822
where: short stacking energy: -272.811
Base-Backbone interact. energy: -0.876
local terms energy: -275.885153
where:
bonds (distance) C4'-P energy: -44.725
bonds (distance) P-C4' energy: -60.167
flat angles C4'-P-C4' energy: -67.617
flat angles P-C4'-P energy: -30.438
tors. eta vs tors. theta energy: -72.939
Dist. restrs. and SS energy: 3.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -1011.533993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.533993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.204762 (E_RNA)
where:
Base-Base interactions energy: -722.097
where: short stacking energy: -285.750
Base-Backbone interact. energy: -1.413
local terms energy: -289.694615
where:
bonds (distance) C4'-P energy: -43.611
bonds (distance) P-C4' energy: -46.628
flat angles C4'-P-C4' energy: -70.786
flat angles P-C4'-P energy: -45.668
tors. eta vs tors. theta energy: -83.001
Dist. restrs. and SS energy: 1.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -1308.897520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.897520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.877368 (E_RNA)
where:
Base-Base interactions energy: -924.478
where: short stacking energy: -388.793
Base-Backbone interact. energy: 0.113
local terms energy: -385.512124
where:
bonds (distance) C4'-P energy: -68.496
bonds (distance) P-C4' energy: -73.365
flat angles C4'-P-C4' energy: -74.876
flat angles P-C4'-P energy: -62.223
tors. eta vs tors. theta energy: -106.552
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: 2, replica: 7
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -1271.845110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.845110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.677118 (E_RNA)
where:
Base-Base interactions energy: -887.970
where: short stacking energy: -351.919
Base-Backbone interact. energy: -2.316
local terms energy: -382.391529
where:
bonds (distance) C4'-P energy: -63.173
bonds (distance) P-C4' energy: -68.322
flat angles C4'-P-C4' energy: -79.797
flat angles P-C4'-P energy: -57.783
tors. eta vs tors. theta energy: -113.317
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: 3, replica: 2
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -1260.039145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.039145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.993204 (E_RNA)
where:
Base-Base interactions energy: -875.938
where: short stacking energy: -365.551
Base-Backbone interact. energy: -1.047
local terms energy: -384.008236
where:
bonds (distance) C4'-P energy: -64.761
bonds (distance) P-C4' energy: -68.187
flat angles C4'-P-C4' energy: -77.105
flat angles P-C4'-P energy: -58.528
tors. eta vs tors. theta energy: -115.428
Dist. restrs. and SS energy: 0.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -1217.591904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.591904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.700721 (E_RNA)
where:
Base-Base interactions energy: -863.078
where: short stacking energy: -349.236
Base-Backbone interact. energy: -0.681
local terms energy: -354.942441
where:
bonds (distance) C4'-P energy: -52.774
bonds (distance) P-C4' energy: -67.321
flat angles C4'-P-C4' energy: -70.284
flat angles P-C4'-P energy: -54.683
tors. eta vs tors. theta energy: -109.880
Dist. restrs. and SS energy: 1.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -1184.510719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.510719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.035718 (E_RNA)
where:
Base-Base interactions energy: -840.696
where: short stacking energy: -343.178
Base-Backbone interact. energy: 1.331
local terms energy: -346.671603
where:
bonds (distance) C4'-P energy: -58.848
bonds (distance) P-C4' energy: -67.904
flat angles C4'-P-C4' energy: -65.110
flat angles P-C4'-P energy: -49.641
tors. eta vs tors. theta energy: -105.168
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: 6, replica: 9
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -1143.328869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.328869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.278318 (E_RNA)
where:
Base-Base interactions energy: -810.864
where: short stacking energy: -336.265
Base-Backbone interact. energy: -0.447
local terms energy: -332.967654
where:
bonds (distance) C4'-P energy: -58.656
bonds (distance) P-C4' energy: -50.437
flat angles C4'-P-C4' energy: -63.146
flat angles P-C4'-P energy: -53.006
tors. eta vs tors. theta energy: -107.723
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: 7, replica: 10
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -1082.061694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.061694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.255746 (E_RNA)
where:
Base-Base interactions energy: -790.293
where: short stacking energy: -316.367
Base-Backbone interact. energy: -0.736
local terms energy: -292.226719
where:
bonds (distance) C4'-P energy: -30.771
bonds (distance) P-C4' energy: -65.105
flat angles C4'-P-C4' energy: -66.658
flat angles P-C4'-P energy: -38.849
tors. eta vs tors. theta energy: -90.843
Dist. restrs. and SS energy: 1.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -1102.278845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.278845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.692437 (E_RNA)
where:
Base-Base interactions energy: -789.836
where: short stacking energy: -296.915
Base-Backbone interact. energy: -1.074
local terms energy: -313.783088
where:
bonds (distance) C4'-P energy: -51.470
bonds (distance) P-C4' energy: -61.773
flat angles C4'-P-C4' energy: -64.581
flat angles P-C4'-P energy: -48.502
tors. eta vs tors. theta energy: -87.457
Dist. restrs. and SS energy: 2.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 444
Temperature: 1.300000
Total energy: -1067.775377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.775377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.065130 (E_RNA)
where:
Base-Base interactions energy: -766.363
where: short stacking energy: -308.037
Base-Backbone interact. energy: -0.589
local terms energy: -302.114039
where:
bonds (distance) C4'-P energy: -55.666
bonds (distance) P-C4' energy: -49.872
flat angles C4'-P-C4' energy: -65.742
flat angles P-C4'-P energy: -43.364
tors. eta vs tors. theta energy: -87.471
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: 10, replica: 5
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -1013.484095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.484095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.990890 (E_RNA)
where:
Base-Base interactions energy: -721.209
where: short stacking energy: -266.301
Base-Backbone interact. energy: -1.312
local terms energy: -292.469489
where:
bonds (distance) C4'-P energy: -55.683
bonds (distance) P-C4' energy: -55.922
flat angles C4'-P-C4' energy: -62.263
flat angles P-C4'-P energy: -33.431
tors. eta vs tors. theta energy: -85.171
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: 1, replica: 4
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -1310.835353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.835353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.580575 (E_RNA)
where:
Base-Base interactions energy: -905.352
where: short stacking energy: -380.439
Base-Backbone interact. energy: -1.190
local terms energy: -405.038929
where:
bonds (distance) C4'-P energy: -67.516
bonds (distance) P-C4' energy: -76.931
flat angles C4'-P-C4' energy: -83.893
flat angles P-C4'-P energy: -59.215
tors. eta vs tors. theta energy: -117.484
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: 2, replica: 7
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -1289.682343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.682343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.008041 (E_RNA)
where:
Base-Base interactions energy: -911.442
where: short stacking energy: -371.331
Base-Backbone interact. energy: -1.558
local terms energy: -377.007735
where:
bonds (distance) C4'-P energy: -61.353
bonds (distance) P-C4' energy: -64.536
flat angles C4'-P-C4' energy: -79.884
flat angles P-C4'-P energy: -53.825
tors. eta vs tors. theta energy: -117.410
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: 3, replica: 2
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -1257.928170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.928170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.826008 (E_RNA)
where:
Base-Base interactions energy: -886.962
where: short stacking energy: -375.124
Base-Backbone interact. energy: -0.345
local terms energy: -371.519385
where:
bonds (distance) C4'-P energy: -69.988
bonds (distance) P-C4' energy: -65.654
flat angles C4'-P-C4' energy: -77.279
flat angles P-C4'-P energy: -44.135
tors. eta vs tors. theta energy: -114.464
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: 4, replica: 6
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -1234.343413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.343413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.364411 (E_RNA)
where:
Base-Base interactions energy: -884.401
where: short stacking energy: -366.560
Base-Backbone interact. energy: -0.762
local terms energy: -350.201818
where:
bonds (distance) C4'-P energy: -55.161
bonds (distance) P-C4' energy: -58.982
flat angles C4'-P-C4' energy: -76.562
flat angles P-C4'-P energy: -48.085
tors. eta vs tors. theta energy: -111.412
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: 5, replica: 8
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -1181.425481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.425481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.134530 (E_RNA)
where:
Base-Base interactions energy: -835.949
where: short stacking energy: -356.474
Base-Backbone interact. energy: -1.513
local terms energy: -344.673384
where:
bonds (distance) C4'-P energy: -61.354
bonds (distance) P-C4' energy: -48.863
flat angles C4'-P-C4' energy: -74.990
flat angles P-C4'-P energy: -50.391
tors. eta vs tors. theta energy: -109.075
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: 6, replica: 9
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -1137.976754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.976754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.505551 (E_RNA)
where:
Base-Base interactions energy: -807.201
where: short stacking energy: -334.948
Base-Backbone interact. energy: -0.969
local terms energy: -331.335087
where:
bonds (distance) C4'-P energy: -49.888
bonds (distance) P-C4' energy: -57.652
flat angles C4'-P-C4' energy: -68.389
flat angles P-C4'-P energy: -56.886
tors. eta vs tors. theta energy: -98.520
Dist. restrs. and SS energy: 1.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -1105.737635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.737635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.943926 (E_RNA)
where:
Base-Base interactions energy: -789.122
where: short stacking energy: -319.429
Base-Backbone interact. energy: -1.036
local terms energy: -323.786756
where:
bonds (distance) C4'-P energy: -53.577
bonds (distance) P-C4' energy: -63.037
flat angles C4'-P-C4' energy: -66.617
flat angles P-C4'-P energy: -54.179
tors. eta vs tors. theta energy: -86.378
Dist. restrs. and SS energy: 8.206 (S_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: -1081.919350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.919350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.635194 (E_RNA)
where:
Base-Base interactions energy: -789.034
where: short stacking energy: -310.368
Base-Backbone interact. energy: -0.858
local terms energy: -292.743616
where:
bonds (distance) C4'-P energy: -40.914
bonds (distance) P-C4' energy: -47.855
flat angles C4'-P-C4' energy: -67.936
flat angles P-C4'-P energy: -45.538
tors. eta vs tors. theta energy: -90.500
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: 3
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -1068.726571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.726571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.644543 (E_RNA)
where:
Base-Base interactions energy: -758.780
where: short stacking energy: -289.398
Base-Backbone interact. energy: -0.711
local terms energy: -311.153212
where:
bonds (distance) C4'-P energy: -61.852
bonds (distance) P-C4' energy: -53.472
flat angles C4'-P-C4' energy: -66.651
flat angles P-C4'-P energy: -42.016
tors. eta vs tors. theta energy: -87.162
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: 5
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -985.922718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.922718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.114452 (E_RNA)
where:
Base-Base interactions energy: -706.591
where: short stacking energy: -271.203
Base-Backbone interact. energy: -0.431
local terms energy: -282.092572
where:
bonds (distance) C4'-P energy: -51.860
bonds (distance) P-C4' energy: -59.341
flat angles C4'-P-C4' energy: -56.664
flat angles P-C4'-P energy: -35.094
tors. eta vs tors. theta energy: -79.133
Dist. restrs. and SS energy: 3.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -1290.686323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.686323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.206269 (E_RNA)
where:
Base-Base interactions energy: -912.319
where: short stacking energy: -374.063
Base-Backbone interact. energy: 0.074
local terms energy: -378.961206
where:
bonds (distance) C4'-P energy: -66.209
bonds (distance) P-C4' energy: -65.601
flat angles C4'-P-C4' energy: -80.130
flat angles P-C4'-P energy: -49.580
tors. eta vs tors. theta energy: -117.442
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: 2, replica: 4
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -1280.391320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.391320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.758932 (E_RNA)
where:
Base-Base interactions energy: -907.672
where: short stacking energy: -385.614
Base-Backbone interact. energy: 0.625
local terms energy: -373.711466
where:
bonds (distance) C4'-P energy: -49.691
bonds (distance) P-C4' energy: -75.442
flat angles C4'-P-C4' energy: -76.239
flat angles P-C4'-P energy: -57.735
tors. eta vs tors. theta energy: -114.605
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: 3, replica: 6
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -1238.255372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.255372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.161923 (E_RNA)
where:
Base-Base interactions energy: -881.357
where: short stacking energy: -368.963
Base-Backbone interact. energy: -1.400
local terms energy: -356.405104
where:
bonds (distance) C4'-P energy: -66.936
bonds (distance) P-C4' energy: -59.372
flat angles C4'-P-C4' energy: -70.204
flat angles P-C4'-P energy: -50.858
tors. eta vs tors. theta energy: -109.035
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: 4, replica: 2
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -1245.195560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.195560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.938803 (E_RNA)
where:
Base-Base interactions energy: -883.640
where: short stacking energy: -359.746
Base-Backbone interact. energy: -0.149
local terms energy: -362.150305
where:
bonds (distance) C4'-P energy: -62.455
bonds (distance) P-C4' energy: -55.164
flat angles C4'-P-C4' energy: -73.470
flat angles P-C4'-P energy: -53.497
tors. eta vs tors. theta energy: -117.564
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: 5, replica: 8
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -1196.798000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.798000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.526497 (E_RNA)
where:
Base-Base interactions energy: -857.930
where: short stacking energy: -361.885
Base-Backbone interact. energy: -1.178
local terms energy: -338.418146
where:
bonds (distance) C4'-P energy: -56.879
bonds (distance) P-C4' energy: -52.578
flat angles C4'-P-C4' energy: -72.396
flat angles P-C4'-P energy: -56.208
tors. eta vs tors. theta energy: -100.356
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: 6, replica: 9
=====================================
Write number: 446
Temperature: 1.150000
Total energy: -1168.428706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.428706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.365898 (E_RNA)
where:
Base-Base interactions energy: -825.914
where: short stacking energy: -330.075
Base-Backbone interact. energy: 0.235
local terms energy: -343.686458
where:
bonds (distance) C4'-P energy: -59.815
bonds (distance) P-C4' energy: -58.904
flat angles C4'-P-C4' energy: -70.824
flat angles P-C4'-P energy: -49.207
tors. eta vs tors. theta energy: -104.936
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: 7, replica: 10
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -1104.083115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.083115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.289406 (E_RNA)
where:
Base-Base interactions energy: -790.045
where: short stacking energy: -320.007
Base-Backbone interact. energy: -1.051
local terms energy: -321.193271
where:
bonds (distance) C4'-P energy: -51.631
bonds (distance) P-C4' energy: -59.892
flat angles C4'-P-C4' energy: -68.351
flat angles P-C4'-P energy: -54.456
tors. eta vs tors. theta energy: -86.863
Dist. restrs. and SS energy: 8.206 (S_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: 446
Temperature: 1.250000
Total energy: -1099.249061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.249061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.059703 (E_RNA)
where:
Base-Base interactions energy: -783.754
where: short stacking energy: -300.950
Base-Backbone interact. energy: -0.572
local terms energy: -316.733185
where:
bonds (distance) C4'-P energy: -60.721
bonds (distance) P-C4' energy: -58.191
flat angles C4'-P-C4' energy: -60.648
flat angles P-C4'-P energy: -43.231
tors. eta vs tors. theta energy: -93.943
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: 9, replica: 3
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -1043.752729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.752729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.415070 (E_RNA)
where:
Base-Base interactions energy: -746.956
where: short stacking energy: -294.418
Base-Backbone interact. energy: -1.592
local terms energy: -296.866430
where:
bonds (distance) C4'-P energy: -58.019
bonds (distance) P-C4' energy: -53.513
flat angles C4'-P-C4' energy: -59.102
flat angles P-C4'-P energy: -40.736
tors. eta vs tors. theta energy: -85.496
Dist. restrs. and SS energy: 1.662 (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: 5
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -955.452354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.452354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.621992 (E_RNA)
where:
Base-Base interactions energy: -679.083
where: short stacking energy: -259.612
Base-Backbone interact. energy: 0.462
local terms energy: -279.001253
where:
bonds (distance) C4'-P energy: -47.720
bonds (distance) P-C4' energy: -57.195
flat angles C4'-P-C4' energy: -65.185
flat angles P-C4'-P energy: -39.710
tors. eta vs tors. theta energy: -69.191
Dist. restrs. and SS energy: 2.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -1290.667989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.667989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.369306 (E_RNA)
where:
Base-Base interactions energy: -905.056
where: short stacking energy: -363.534
Base-Backbone interact. energy: 2.002
local terms energy: -388.315886
where:
bonds (distance) C4'-P energy: -66.133
bonds (distance) P-C4' energy: -73.417
flat angles C4'-P-C4' energy: -74.777
flat angles P-C4'-P energy: -60.469
tors. eta vs tors. theta energy: -113.519
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -1278.160941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.160941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.686911 (E_RNA)
where:
Base-Base interactions energy: -898.743
where: short stacking energy: -364.536
Base-Backbone interact. energy: -0.489
local terms energy: -380.455467
where:
bonds (distance) C4'-P energy: -60.900
bonds (distance) P-C4' energy: -71.857
flat angles C4'-P-C4' energy: -74.787
flat angles P-C4'-P energy: -62.297
tors. eta vs tors. theta energy: -110.615
Dist. restrs. and SS energy: 1.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -1231.290105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.290105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.402059 (E_RNA)
where:
Base-Base interactions energy: -883.799
where: short stacking energy: -358.414
Base-Backbone interact. energy: -0.673
local terms energy: -347.930525
where:
bonds (distance) C4'-P energy: -55.403
bonds (distance) P-C4' energy: -70.017
flat angles C4'-P-C4' energy: -69.427
flat angles P-C4'-P energy: -50.598
tors. eta vs tors. theta energy: -102.486
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: 4, replica: 2
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -1233.454100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.454100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.196181 (E_RNA)
where:
Base-Base interactions energy: -868.947
where: short stacking energy: -350.095
Base-Backbone interact. energy: 0.716
local terms energy: -366.965425
where:
bonds (distance) C4'-P energy: -61.642
bonds (distance) P-C4' energy: -66.124
flat angles C4'-P-C4' energy: -75.641
flat angles P-C4'-P energy: -54.725
tors. eta vs tors. theta energy: -108.834
Dist. restrs. and SS energy: 1.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -1205.535310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.535310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.955639 (E_RNA)
where:
Base-Base interactions energy: -851.011
where: short stacking energy: -339.283
Base-Backbone interact. energy: 0.820
local terms energy: -355.765126
where:
bonds (distance) C4'-P energy: -51.216
bonds (distance) P-C4' energy: -67.477
flat angles C4'-P-C4' energy: -74.692
flat angles P-C4'-P energy: -54.971
tors. eta vs tors. theta energy: -107.409
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: 6, replica: 9
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -1165.850261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.850261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.670121 (E_RNA)
where:
Base-Base interactions energy: -829.369
where: short stacking energy: -335.509
Base-Backbone interact. energy: -0.660
local terms energy: -336.641506
where:
bonds (distance) C4'-P energy: -58.882
bonds (distance) P-C4' energy: -59.175
flat angles C4'-P-C4' energy: -76.714
flat angles P-C4'-P energy: -41.929
tors. eta vs tors. theta energy: -99.941
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: 10
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -1093.470717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.470717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.885390 (E_RNA)
where:
Base-Base interactions energy: -775.119
where: short stacking energy: -308.854
Base-Backbone interact. energy: -0.081
local terms energy: -319.685349
where:
bonds (distance) C4'-P energy: -60.312
bonds (distance) P-C4' energy: -46.785
flat angles C4'-P-C4' energy: -68.153
flat angles P-C4'-P energy: -48.167
tors. eta vs tors. theta energy: -96.269
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: 8, replica: 1
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -1066.091746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.091746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.666079 (E_RNA)
where:
Base-Base interactions energy: -757.339
where: short stacking energy: -325.340
Base-Backbone interact. energy: -1.713
local terms energy: -309.614385
where:
bonds (distance) C4'-P energy: -55.381
bonds (distance) P-C4' energy: -41.703
flat angles C4'-P-C4' energy: -66.727
flat angles P-C4'-P energy: -56.824
tors. eta vs tors. theta energy: -88.978
Dist. restrs. and SS energy: 2.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -1031.968095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.968095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.351487 (E_RNA)
where:
Base-Base interactions energy: -739.049
where: short stacking energy: -298.171
Base-Backbone interact. energy: -0.852
local terms energy: -294.450713
where:
bonds (distance) C4'-P energy: -48.511
bonds (distance) P-C4' energy: -48.485
flat angles C4'-P-C4' energy: -71.259
flat angles P-C4'-P energy: -44.469
tors. eta vs tors. theta energy: -81.727
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: 10, replica: 5
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -975.183740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.183740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.796062 (E_RNA)
where:
Base-Base interactions energy: -719.492
where: short stacking energy: -287.881
Base-Backbone interact. energy: 0.262
local terms energy: -257.566165
where:
bonds (distance) C4'-P energy: -28.198
bonds (distance) P-C4' energy: -57.254
flat angles C4'-P-C4' energy: -61.031
flat angles P-C4'-P energy: -35.159
tors. eta vs tors. theta energy: -75.925
Dist. restrs. and SS energy: 1.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -1311.652653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.652653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.187271 (E_RNA)
where:
Base-Base interactions energy: -935.490
where: short stacking energy: -377.204
Base-Backbone interact. energy: -0.533
local terms energy: -376.164396
where:
bonds (distance) C4'-P energy: -66.305
bonds (distance) P-C4' energy: -60.324
flat angles C4'-P-C4' energy: -84.857
flat angles P-C4'-P energy: -56.098
tors. eta vs tors. theta energy: -108.580
Dist. restrs. and SS energy: 0.535 (S_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: 448
Temperature: 0.950000
Total energy: -1287.308760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.308760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.316175 (E_RNA)
where:
Base-Base interactions energy: -913.007
where: short stacking energy: -377.212
Base-Backbone interact. energy: 0.636
local terms energy: -375.945238
where:
bonds (distance) C4'-P energy: -60.809
bonds (distance) P-C4' energy: -69.079
flat angles C4'-P-C4' energy: -78.093
flat angles P-C4'-P energy: -59.628
tors. eta vs tors. theta energy: -108.335
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: 3, replica: 2
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -1232.434330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.434330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.272042 (E_RNA)
where:
Base-Base interactions energy: -887.412
where: short stacking energy: -357.802
Base-Backbone interact. energy: 2.206
local terms energy: -348.066171
where:
bonds (distance) C4'-P energy: -58.831
bonds (distance) P-C4' energy: -58.044
flat angles C4'-P-C4' energy: -75.173
flat angles P-C4'-P energy: -48.772
tors. eta vs tors. theta energy: -107.246
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: 4, replica: 6
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -1236.333668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.333668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.165503 (E_RNA)
where:
Base-Base interactions energy: -882.774
where: short stacking energy: -348.675
Base-Backbone interact. energy: -0.322
local terms energy: -354.069220
where:
bonds (distance) C4'-P energy: -63.177
bonds (distance) P-C4' energy: -60.280
flat angles C4'-P-C4' energy: -75.781
flat angles P-C4'-P energy: -47.173
tors. eta vs tors. theta energy: -107.658
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: 5, replica: 8
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -1233.588476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.588476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.018274 (E_RNA)
where:
Base-Base interactions energy: -882.505
where: short stacking energy: -353.135
Base-Backbone interact. energy: 0.259
local terms energy: -351.772663
where:
bonds (distance) C4'-P energy: -59.416
bonds (distance) P-C4' energy: -57.188
flat angles C4'-P-C4' energy: -69.878
flat angles P-C4'-P energy: -55.631
tors. eta vs tors. theta energy: -109.660
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: 6, replica: 9
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -1138.538888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.538888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.715516 (E_RNA)
where:
Base-Base interactions energy: -814.232
where: short stacking energy: -322.662
Base-Backbone interact. energy: -0.858
local terms energy: -324.625548
where:
bonds (distance) C4'-P energy: -65.430
bonds (distance) P-C4' energy: -57.571
flat angles C4'-P-C4' energy: -68.343
flat angles P-C4'-P energy: -43.274
tors. eta vs tors. theta energy: -90.007
Dist. restrs. and SS energy: 1.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -1118.562157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.562157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.929262 (E_RNA)
where:
Base-Base interactions energy: -792.396
where: short stacking energy: -330.350
Base-Backbone interact. energy: -0.265
local terms energy: -327.267734
where:
bonds (distance) C4'-P energy: -54.246
bonds (distance) P-C4' energy: -53.732
flat angles C4'-P-C4' energy: -61.312
flat angles P-C4'-P energy: -53.070
tors. eta vs tors. theta energy: -104.907
Dist. restrs. and SS energy: 1.367 (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: 10
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -1086.215158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.215158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.193732 (E_RNA)
where:
Base-Base interactions energy: -760.682
where: short stacking energy: -303.787
Base-Backbone interact. energy: -1.658
local terms energy: -324.853636
where:
bonds (distance) C4'-P energy: -54.248
bonds (distance) P-C4' energy: -64.325
flat angles C4'-P-C4' energy: -70.175
flat angles P-C4'-P energy: -44.204
tors. eta vs tors. theta energy: -91.901
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: 9, replica: 3
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -1028.703604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.703604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.229260 (E_RNA)
where:
Base-Base interactions energy: -722.882
where: short stacking energy: -272.790
Base-Backbone interact. energy: -0.853
local terms energy: -306.494980
where:
bonds (distance) C4'-P energy: -56.572
bonds (distance) P-C4' energy: -66.407
flat angles C4'-P-C4' energy: -62.123
flat angles P-C4'-P energy: -34.637
tors. eta vs tors. theta energy: -86.756
Dist. restrs. and SS energy: 1.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -1010.017658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.017658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.153267 (E_RNA)
where:
Base-Base interactions energy: -733.087
where: short stacking energy: -288.674
Base-Backbone interact. energy: -0.827
local terms energy: -278.238701
where:
bonds (distance) C4'-P energy: -46.707
bonds (distance) P-C4' energy: -44.901
flat angles C4'-P-C4' energy: -59.673
flat angles P-C4'-P energy: -45.954
tors. eta vs tors. theta energy: -81.004
Dist. restrs. and SS energy: 2.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -1300.053909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.053909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.373884 (E_RNA)
where:
Base-Base interactions energy: -896.918
where: short stacking energy: -363.143
Base-Backbone interact. energy: -0.609
local terms energy: -402.846957
where:
bonds (distance) C4'-P energy: -67.142
bonds (distance) P-C4' energy: -73.135
flat angles C4'-P-C4' energy: -85.340
flat angles P-C4'-P energy: -58.972
tors. eta vs tors. theta energy: -118.258
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: 2, replica: 2
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -1270.681060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.681060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.756344 (E_RNA)
where:
Base-Base interactions energy: -902.634
where: short stacking energy: -372.337
Base-Backbone interact. energy: -0.405
local terms energy: -368.717386
where:
bonds (distance) C4'-P energy: -63.707
bonds (distance) P-C4' energy: -59.025
flat angles C4'-P-C4' energy: -73.595
flat angles P-C4'-P energy: -56.251
tors. eta vs tors. theta energy: -116.139
Dist. restrs. and SS energy: 1.075 (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: 7
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -1256.916673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.916673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.804580 (E_RNA)
where:
Base-Base interactions energy: -886.329
where: short stacking energy: -346.545
Base-Backbone interact. energy: -0.726
local terms energy: -370.749973
where:
bonds (distance) C4'-P energy: -60.788
bonds (distance) P-C4' energy: -74.659
flat angles C4'-P-C4' energy: -75.197
flat angles P-C4'-P energy: -54.575
tors. eta vs tors. theta energy: -105.530
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: 8
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -1199.434547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.434547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.210245 (E_RNA)
where:
Base-Base interactions energy: -842.404
where: short stacking energy: -333.927
Base-Backbone interact. energy: -0.862
local terms energy: -357.944736
where:
bonds (distance) C4'-P energy: -59.648
bonds (distance) P-C4' energy: -69.770
flat angles C4'-P-C4' energy: -73.767
flat angles P-C4'-P energy: -57.535
tors. eta vs tors. theta energy: -97.224
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: 5, replica: 6
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -1215.506083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.506083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.263654 (E_RNA)
where:
Base-Base interactions energy: -863.650
where: short stacking energy: -359.082
Base-Backbone interact. energy: -0.336
local terms energy: -352.277613
where:
bonds (distance) C4'-P energy: -54.708
bonds (distance) P-C4' energy: -65.751
flat angles C4'-P-C4' energy: -81.205
flat angles P-C4'-P energy: -40.095
tors. eta vs tors. theta energy: -110.520
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: 6, replica: 9
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -1090.829216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.829216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.489809 (E_RNA)
where:
Base-Base interactions energy: -777.192
where: short stacking energy: -307.021
Base-Backbone interact. energy: 2.661
local terms energy: -323.959028
where:
bonds (distance) C4'-P energy: -55.757
bonds (distance) P-C4' energy: -56.576
flat angles C4'-P-C4' energy: -71.145
flat angles P-C4'-P energy: -44.831
tors. eta vs tors. theta energy: -95.651
Dist. restrs. and SS energy: 7.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -1095.070537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.070537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.135104 (E_RNA)
where:
Base-Base interactions energy: -759.860
where: short stacking energy: -303.613
Base-Backbone interact. energy: -0.147
local terms energy: -337.128545
where:
bonds (distance) C4'-P energy: -63.198
bonds (distance) P-C4' energy: -66.090
flat angles C4'-P-C4' energy: -67.148
flat angles P-C4'-P energy: -48.399
tors. eta vs tors. theta energy: -92.294
Dist. restrs. and SS energy: 2.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -1074.631171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.631171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.209463 (E_RNA)
where:
Base-Base interactions energy: -758.956
where: short stacking energy: -286.793
Base-Backbone interact. energy: -1.533
local terms energy: -315.720497
where:
bonds (distance) C4'-P energy: -56.746
bonds (distance) P-C4' energy: -68.396
flat angles C4'-P-C4' energy: -60.269
flat angles P-C4'-P energy: -50.508
tors. eta vs tors. theta energy: -79.801
Dist. restrs. and SS energy: 1.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -1003.515664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.515664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.702831 (E_RNA)
where:
Base-Base interactions energy: -728.232
where: short stacking energy: -280.325
Base-Backbone interact. energy: -0.234
local terms energy: -279.237256
where:
bonds (distance) C4'-P energy: -50.114
bonds (distance) P-C4' energy: -58.086
flat angles C4'-P-C4' energy: -56.798
flat angles P-C4'-P energy: -32.816
tors. eta vs tors. theta energy: -81.422
Dist. restrs. and SS energy: 4.187 (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: 5
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -1044.278038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.278038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.818459 (E_RNA)
where:
Base-Base interactions energy: -745.484
where: short stacking energy: -287.442
Base-Backbone interact. energy: 4.453
local terms energy: -304.787217
where:
bonds (distance) C4'-P energy: -48.805
bonds (distance) P-C4' energy: -58.778
flat angles C4'-P-C4' energy: -60.668
flat angles P-C4'-P energy: -52.014
tors. eta vs tors. theta energy: -84.521
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: 1, replica: 2
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -1295.740600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.740600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.621690 (E_RNA)
where:
Base-Base interactions energy: -909.469
where: short stacking energy: -368.802
Base-Backbone interact. energy: -0.333
local terms energy: -386.819624
where:
bonds (distance) C4'-P energy: -67.303
bonds (distance) P-C4' energy: -73.170
flat angles C4'-P-C4' energy: -72.031
flat angles P-C4'-P energy: -57.887
tors. eta vs tors. theta energy: -116.428
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: 2, replica: 4
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -1282.740249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.740249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.835765 (E_RNA)
where:
Base-Base interactions energy: -905.899
where: short stacking energy: -374.672
Base-Backbone interact. energy: -0.048
local terms energy: -377.889523
where:
bonds (distance) C4'-P energy: -62.212
bonds (distance) P-C4' energy: -70.226
flat angles C4'-P-C4' energy: -78.582
flat angles P-C4'-P energy: -51.423
tors. eta vs tors. theta energy: -115.447
Dist. restrs. and SS energy: 1.096 (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: 7
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -1258.672637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.672637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.306742 (E_RNA)
where:
Base-Base interactions energy: -895.668
where: short stacking energy: -358.626
Base-Backbone interact. energy: -1.499
local terms energy: -363.139763
where:
bonds (distance) C4'-P energy: -66.114
bonds (distance) P-C4' energy: -64.888
flat angles C4'-P-C4' energy: -68.121
flat angles P-C4'-P energy: -51.653
tors. eta vs tors. theta energy: -112.364
Dist. restrs. and SS energy: 1.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -1187.326041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.326041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.935193 (E_RNA)
where:
Base-Base interactions energy: -849.537
where: short stacking energy: -349.153
Base-Backbone interact. energy: 2.486
local terms energy: -341.883910
where:
bonds (distance) C4'-P energy: -56.214
bonds (distance) P-C4' energy: -62.174
flat angles C4'-P-C4' energy: -74.167
flat angles P-C4'-P energy: -45.472
tors. eta vs tors. theta energy: -103.858
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: 5, replica: 6
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -1186.538223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.538223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.882712 (E_RNA)
where:
Base-Base interactions energy: -855.263
where: short stacking energy: -344.013
Base-Backbone interact. energy: -0.851
local terms energy: -331.768899
where:
bonds (distance) C4'-P energy: -56.144
bonds (distance) P-C4' energy: -53.395
flat angles C4'-P-C4' energy: -76.424
flat angles P-C4'-P energy: -42.128
tors. eta vs tors. theta energy: -103.678
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: 6, replica: 9
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -1129.064359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.064359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.011892 (E_RNA)
where:
Base-Base interactions energy: -820.319
where: short stacking energy: -336.483
Base-Backbone interact. energy: -1.795
local terms energy: -307.898370
where:
bonds (distance) C4'-P energy: -44.864
bonds (distance) P-C4' energy: -66.689
flat angles C4'-P-C4' energy: -61.127
flat angles P-C4'-P energy: -40.921
tors. eta vs tors. theta energy: -94.297
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -1090.978046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.978046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.231662 (E_RNA)
where:
Base-Base interactions energy: -787.104
where: short stacking energy: -321.430
Base-Backbone interact. energy: -0.471
local terms energy: -304.656483
where:
bonds (distance) C4'-P energy: -56.647
bonds (distance) P-C4' energy: -44.519
flat angles C4'-P-C4' energy: -62.939
flat angles P-C4'-P energy: -43.375
tors. eta vs tors. theta energy: -97.177
Dist. restrs. and SS energy: 1.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -1071.865701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.865701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.425244 (E_RNA)
where:
Base-Base interactions energy: -766.666
where: short stacking energy: -308.857
Base-Backbone interact. energy: -0.828
local terms energy: -305.930992
where:
bonds (distance) C4'-P energy: -44.735
bonds (distance) P-C4' energy: -65.589
flat angles C4'-P-C4' energy: -60.873
flat angles P-C4'-P energy: -42.764
tors. eta vs tors. theta energy: -91.970
Dist. restrs. and SS energy: 1.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -1032.942648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.942648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.809439 (E_RNA)
where:
Base-Base interactions energy: -744.683
where: short stacking energy: -298.753
Base-Backbone interact. energy: -1.220
local terms energy: -289.906571
where:
bonds (distance) C4'-P energy: -44.123
bonds (distance) P-C4' energy: -60.150
flat angles C4'-P-C4' energy: -68.520
flat angles P-C4'-P energy: -32.722
tors. eta vs tors. theta energy: -84.391
Dist. restrs. and SS energy: 2.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -1022.585691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.585691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.035183 (E_RNA)
where:
Base-Base interactions energy: -728.766
where: short stacking energy: -283.226
Base-Backbone interact. energy: 1.338
local terms energy: -296.606541
where:
bonds (distance) C4'-P energy: -47.791
bonds (distance) P-C4' energy: -50.159
flat angles C4'-P-C4' energy: -66.860
flat angles P-C4'-P energy: -46.617
tors. eta vs tors. theta energy: -85.181
Dist. restrs. and SS energy: 1.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -1299.000888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.000888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.759976 (E_RNA)
where:
Base-Base interactions energy: -917.941
where: short stacking energy: -365.581
Base-Backbone interact. energy: -0.775
local terms energy: -381.044102
where:
bonds (distance) C4'-P energy: -68.931
bonds (distance) P-C4' energy: -62.080
flat angles C4'-P-C4' energy: -75.004
flat angles P-C4'-P energy: -56.421
tors. eta vs tors. theta energy: -118.608
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: 2, replica: 4
=====================================
Write number: 451
Temperature: 0.950000
Total energy: -1283.866906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.866906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.649617 (E_RNA)
where:
Base-Base interactions energy: -899.220
where: short stacking energy: -370.510
Base-Backbone interact. energy: -1.000
local terms energy: -384.429538
where:
bonds (distance) C4'-P energy: -69.048
bonds (distance) P-C4' energy: -67.717
flat angles C4'-P-C4' energy: -79.899
flat angles P-C4'-P energy: -51.654
tors. eta vs tors. theta energy: -116.111
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 451
Temperature: 1.000000
Total energy: -1266.793781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.793781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.028480 (E_RNA)
where:
Base-Base interactions energy: -898.504
where: short stacking energy: -362.147
Base-Backbone interact. energy: -0.635
local terms energy: -369.920645
where:
bonds (distance) C4'-P energy: -70.425
bonds (distance) P-C4' energy: -63.953
flat angles C4'-P-C4' energy: -71.135
flat angles P-C4'-P energy: -50.189
tors. eta vs tors. theta energy: -114.219
Dist. restrs. and SS energy: 1.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -1195.389819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.389819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.558452 (E_RNA)
where:
Base-Base interactions energy: -858.924
where: short stacking energy: -359.036
Base-Backbone interact. energy: 3.032
local terms energy: -341.937510
where:
bonds (distance) C4'-P energy: -55.670
bonds (distance) P-C4' energy: -64.644
flat angles C4'-P-C4' energy: -76.585
flat angles P-C4'-P energy: -40.699
tors. eta vs tors. theta energy: -104.340
Dist. restrs. and SS energy: 1.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -1157.174051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.174051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.391783 (E_RNA)
where:
Base-Base interactions energy: -820.671
where: short stacking energy: -333.819
Base-Backbone interact. energy: -0.398
local terms energy: -337.322910
where:
bonds (distance) C4'-P energy: -64.639
bonds (distance) P-C4' energy: -60.049
flat angles C4'-P-C4' energy: -72.769
flat angles P-C4'-P energy: -43.827
tors. eta vs tors. theta energy: -96.039
Dist. restrs. and SS energy: 1.218 (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: 9
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -1122.664667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.664667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.657708 (E_RNA)
where:
Base-Base interactions energy: -789.573
where: short stacking energy: -320.094
Base-Backbone interact. energy: -1.093
local terms energy: -333.991295
where:
bonds (distance) C4'-P energy: -55.289
bonds (distance) P-C4' energy: -62.242
flat angles C4'-P-C4' energy: -67.748
flat angles P-C4'-P energy: -49.820
tors. eta vs tors. theta energy: -98.893
Dist. restrs. and SS energy: 1.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -1089.085620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.085620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.042834 (E_RNA)
where:
Base-Base interactions energy: -795.286
where: short stacking energy: -295.316
Base-Backbone interact. energy: -0.283
local terms energy: -295.473370
where:
bonds (distance) C4'-P energy: -64.986
bonds (distance) P-C4' energy: -52.842
flat angles C4'-P-C4' energy: -72.034
flat angles P-C4'-P energy: -31.805
tors. eta vs tors. theta energy: -73.807
Dist. restrs. and SS energy: 1.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -1076.219506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.219506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.447400 (E_RNA)
where:
Base-Base interactions energy: -765.178
where: short stacking energy: -306.392
Base-Backbone interact. energy: -0.809
local terms energy: -311.460075
where:
bonds (distance) C4'-P energy: -59.895
bonds (distance) P-C4' energy: -45.323
flat angles C4'-P-C4' energy: -66.922
flat angles P-C4'-P energy: -46.313
tors. eta vs tors. theta energy: -93.007
Dist. restrs. and SS energy: 1.228 (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: 3
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -1056.771514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.771514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.891942 (E_RNA)
where:
Base-Base interactions energy: -747.537
where: short stacking energy: -300.492
Base-Backbone interact. energy: -0.886
local terms energy: -313.469250
where:
bonds (distance) C4'-P energy: -60.012
bonds (distance) P-C4' energy: -52.728
flat angles C4'-P-C4' energy: -67.020
flat angles P-C4'-P energy: -39.618
tors. eta vs tors. theta energy: -94.092
Dist. restrs. and SS energy: 5.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -1014.430114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.430114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.778535 (E_RNA)
where:
Base-Base interactions energy: -732.870
where: short stacking energy: -285.915
Base-Backbone interact. energy: -1.232
local terms energy: -288.676004
where:
bonds (distance) C4'-P energy: -48.629
bonds (distance) P-C4' energy: -61.435
flat angles C4'-P-C4' energy: -64.905
flat angles P-C4'-P energy: -31.833
tors. eta vs tors. theta energy: -81.875
Dist. restrs. and SS energy: 8.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -1299.077256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.077256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.519828 (E_RNA)
where:
Base-Base interactions energy: -918.981
where: short stacking energy: -384.444
Base-Backbone interact. energy: -0.278
local terms energy: -381.260561
where:
bonds (distance) C4'-P energy: -63.666
bonds (distance) P-C4' energy: -74.911
flat angles C4'-P-C4' energy: -75.955
flat angles P-C4'-P energy: -46.569
tors. eta vs tors. theta energy: -120.160
Dist. restrs. and SS energy: 1.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -1291.130785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.130785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.829425 (E_RNA)
where:
Base-Base interactions energy: -900.167
where: short stacking energy: -378.746
Base-Backbone interact. energy: -1.156
local terms energy: -390.506206
where:
bonds (distance) C4'-P energy: -64.318
bonds (distance) P-C4' energy: -76.472
flat angles C4'-P-C4' energy: -73.552
flat angles P-C4'-P energy: -58.239
tors. eta vs tors. theta energy: -117.926
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: 3, replica: 7
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -1243.100775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.100775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.439428 (E_RNA)
where:
Base-Base interactions energy: -884.383
where: short stacking energy: -354.345
Base-Backbone interact. energy: -1.983
local terms energy: -357.073703
where:
bonds (distance) C4'-P energy: -60.897
bonds (distance) P-C4' energy: -66.215
flat angles C4'-P-C4' energy: -68.292
flat angles P-C4'-P energy: -53.637
tors. eta vs tors. theta energy: -108.033
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: 6
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -1210.807508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.807508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.770729 (E_RNA)
where:
Base-Base interactions energy: -846.458
where: short stacking energy: -342.742
Base-Backbone interact. energy: -0.412
local terms energy: -364.948170
where:
bonds (distance) C4'-P energy: -62.335
bonds (distance) P-C4' energy: -63.750
flat angles C4'-P-C4' energy: -68.321
flat angles P-C4'-P energy: -55.895
tors. eta vs tors. theta energy: -114.647
Dist. restrs. and SS energy: 0.963 (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: 9
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -1154.450700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.450700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.229084 (E_RNA)
where:
Base-Base interactions energy: -822.215
where: short stacking energy: -327.240
Base-Backbone interact. energy: -0.860
local terms energy: -332.154291
where:
bonds (distance) C4'-P energy: -65.181
bonds (distance) P-C4' energy: -49.456
flat angles C4'-P-C4' energy: -76.168
flat angles P-C4'-P energy: -51.098
tors. eta vs tors. theta energy: -90.251
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -1114.105183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.105183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.195944 (E_RNA)
where:
Base-Base interactions energy: -798.027
where: short stacking energy: -310.857
Base-Backbone interact. energy: -1.115
local terms energy: -316.054716
where:
bonds (distance) C4'-P energy: -60.348
bonds (distance) P-C4' energy: -48.083
flat angles C4'-P-C4' energy: -68.047
flat angles P-C4'-P energy: -45.086
tors. eta vs tors. theta energy: -94.491
Dist. restrs. and SS energy: 1.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -1102.408274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.408274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.792080 (E_RNA)
where:
Base-Base interactions energy: -780.596
where: short stacking energy: -313.216
Base-Backbone interact. energy: 3.083
local terms energy: -326.279266
where:
bonds (distance) C4'-P energy: -52.483
bonds (distance) P-C4' energy: -60.535
flat angles C4'-P-C4' energy: -70.249
flat angles P-C4'-P energy: -47.350
tors. eta vs tors. theta energy: -95.661
Dist. restrs. and SS energy: 1.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -1072.705057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.705057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.344929 (E_RNA)
where:
Base-Base interactions energy: -782.497
where: short stacking energy: -295.387
Base-Backbone interact. energy: -0.009
local terms energy: -290.839052
where:
bonds (distance) C4'-P energy: -63.712
bonds (distance) P-C4' energy: -48.791
flat angles C4'-P-C4' energy: -49.753
flat angles P-C4'-P energy: -43.975
tors. eta vs tors. theta energy: -84.609
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -1014.046412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.046412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.167855 (E_RNA)
where:
Base-Base interactions energy: -742.260
where: short stacking energy: -290.605
Base-Backbone interact. energy: -1.305
local terms energy: -273.602906
where:
bonds (distance) C4'-P energy: -47.211
bonds (distance) P-C4' energy: -42.782
flat angles C4'-P-C4' energy: -57.877
flat angles P-C4'-P energy: -37.834
tors. eta vs tors. theta energy: -87.899
Dist. restrs. and SS energy: 3.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -1013.489016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.489016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.799982 (E_RNA)
where:
Base-Base interactions energy: -732.897
where: short stacking energy: -283.969
Base-Backbone interact. energy: 0.622
local terms energy: -282.524778
where:
bonds (distance) C4'-P energy: -44.972
bonds (distance) P-C4' energy: -52.663
flat angles C4'-P-C4' energy: -59.660
flat angles P-C4'-P energy: -43.912
tors. eta vs tors. theta energy: -81.318
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: 2
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -1315.285007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.285007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.841234 (E_RNA)
where:
Base-Base interactions energy: -925.568
where: short stacking energy: -375.843
Base-Backbone interact. energy: -1.598
local terms energy: -388.674466
where:
bonds (distance) C4'-P energy: -65.124
bonds (distance) P-C4' energy: -67.457
flat angles C4'-P-C4' energy: -80.171
flat angles P-C4'-P energy: -59.024
tors. eta vs tors. theta energy: -116.898
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: 2, replica: 7
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -1261.543078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.543078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.137356 (E_RNA)
where:
Base-Base interactions energy: -886.515
where: short stacking energy: -360.803
Base-Backbone interact. energy: -0.893
local terms energy: -374.729892
where:
bonds (distance) C4'-P energy: -59.842
bonds (distance) P-C4' energy: -70.827
flat angles C4'-P-C4' energy: -72.679
flat angles P-C4'-P energy: -50.916
tors. eta vs tors. theta energy: -120.465
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: 3, replica: 4
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -1246.077026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.077026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.133312 (E_RNA)
where:
Base-Base interactions energy: -897.717
where: short stacking energy: -367.778
Base-Backbone interact. energy: -1.122
local terms energy: -348.294248
where:
bonds (distance) C4'-P energy: -60.212
bonds (distance) P-C4' energy: -54.936
flat angles C4'-P-C4' energy: -73.184
flat angles P-C4'-P energy: -50.771
tors. eta vs tors. theta energy: -109.191
Dist. restrs. and SS energy: 1.056 (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: 6
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -1233.236891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.236891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.268443 (E_RNA)
where:
Base-Base interactions energy: -878.054
where: short stacking energy: -352.902
Base-Backbone interact. energy: -0.692
local terms energy: -355.522482
where:
bonds (distance) C4'-P energy: -53.533
bonds (distance) P-C4' energy: -60.230
flat angles C4'-P-C4' energy: -80.678
flat angles P-C4'-P energy: -51.614
tors. eta vs tors. theta energy: -109.467
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: 5, replica: 9
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -1166.862516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.862516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.291759 (E_RNA)
where:
Base-Base interactions energy: -831.435
where: short stacking energy: -341.447
Base-Backbone interact. energy: -1.329
local terms energy: -335.526868
where:
bonds (distance) C4'-P energy: -60.342
bonds (distance) P-C4' energy: -59.460
flat angles C4'-P-C4' energy: -68.926
flat angles P-C4'-P energy: -51.337
tors. eta vs tors. theta energy: -95.461
Dist. restrs. and SS energy: 1.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -1130.106457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.106457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.052367 (E_RNA)
where:
Base-Base interactions energy: -796.352
where: short stacking energy: -322.153
Base-Backbone interact. energy: -0.019
local terms energy: -336.681701
where:
bonds (distance) C4'-P energy: -55.633
bonds (distance) P-C4' energy: -63.199
flat angles C4'-P-C4' energy: -74.641
flat angles P-C4'-P energy: -40.203
tors. eta vs tors. theta energy: -103.006
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: 7, replica: 8
=====================================
Write number: 453
Temperature: 1.200000
Total energy: -1100.679056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.679056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.892497 (E_RNA)
where:
Base-Base interactions energy: -795.565
where: short stacking energy: -313.482
Base-Backbone interact. energy: 1.025
local terms energy: -307.352391
where:
bonds (distance) C4'-P energy: -56.715
bonds (distance) P-C4' energy: -56.655
flat angles C4'-P-C4' energy: -60.352
flat angles P-C4'-P energy: -51.040
tors. eta vs tors. theta energy: -82.591
Dist. restrs. and SS energy: 1.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -1085.283515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.283515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.563778 (E_RNA)
where:
Base-Base interactions energy: -784.585
where: short stacking energy: -316.136
Base-Backbone interact. energy: 0.475
local terms energy: -303.454508
where:
bonds (distance) C4'-P energy: -49.821
bonds (distance) P-C4' energy: -53.994
flat angles C4'-P-C4' energy: -61.084
flat angles P-C4'-P energy: -42.142
tors. eta vs tors. theta energy: -96.415
Dist. restrs. and SS energy: 2.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -1010.979911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.979911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.552695 (E_RNA)
where:
Base-Base interactions energy: -732.953
where: short stacking energy: -277.831
Base-Backbone interact. energy: -0.602
local terms energy: -278.997067
where:
bonds (distance) C4'-P energy: -56.841
bonds (distance) P-C4' energy: -60.789
flat angles C4'-P-C4' energy: -54.255
flat angles P-C4'-P energy: -24.044
tors. eta vs tors. theta energy: -83.069
Dist. restrs. and SS energy: 1.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -998.468186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.468186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.521003 (E_RNA)
where:
Base-Base interactions energy: -712.970
where: short stacking energy: -279.466
Base-Backbone interact. energy: -0.372
local terms energy: -286.178928
where:
bonds (distance) C4'-P energy: -55.744
bonds (distance) P-C4' energy: -53.945
flat angles C4'-P-C4' energy: -64.153
flat angles P-C4'-P energy: -38.383
tors. eta vs tors. theta energy: -73.953
Dist. restrs. and SS energy: 1.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -1311.517913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.517913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.834570 (E_RNA)
where:
Base-Base interactions energy: -928.051
where: short stacking energy: -379.650
Base-Backbone interact. energy: -0.690
local terms energy: -383.292717
where:
bonds (distance) C4'-P energy: -62.290
bonds (distance) P-C4' energy: -73.043
flat angles C4'-P-C4' energy: -73.107
flat angles P-C4'-P energy: -57.820
tors. eta vs tors. theta energy: -117.033
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 454
Temperature: 0.950000
Total energy: -1269.898744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.898744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.834982 (E_RNA)
where:
Base-Base interactions energy: -890.743
where: short stacking energy: -360.062
Base-Backbone interact. energy: -0.588
local terms energy: -379.504428
where:
bonds (distance) C4'-P energy: -71.410
bonds (distance) P-C4' energy: -74.822
flat angles C4'-P-C4' energy: -78.471
flat angles P-C4'-P energy: -39.181
tors. eta vs tors. theta energy: -115.621
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: 3, replica: 4
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -1257.741439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.741439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.053994 (E_RNA)
where:
Base-Base interactions energy: -887.609
where: short stacking energy: -363.030
Base-Backbone interact. energy: -1.546
local terms energy: -369.899113
where:
bonds (distance) C4'-P energy: -60.066
bonds (distance) P-C4' energy: -71.903
flat angles C4'-P-C4' energy: -74.192
flat angles P-C4'-P energy: -47.736
tors. eta vs tors. theta energy: -116.001
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: 4, replica: 6
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -1217.141669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.141669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.503309 (E_RNA)
where:
Base-Base interactions energy: -857.053
where: short stacking energy: -337.791
Base-Backbone interact. energy: -0.623
local terms energy: -360.827023
where:
bonds (distance) C4'-P energy: -55.744
bonds (distance) P-C4' energy: -69.913
flat angles C4'-P-C4' energy: -73.857
flat angles P-C4'-P energy: -51.580
tors. eta vs tors. theta energy: -109.734
Dist. restrs. and SS energy: 1.362 (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: 10
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -1155.829257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.829257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.981355 (E_RNA)
where:
Base-Base interactions energy: -821.673
where: short stacking energy: -335.012
Base-Backbone interact. energy: 1.178
local terms energy: -337.486103
where:
bonds (distance) C4'-P energy: -61.093
bonds (distance) P-C4' energy: -61.589
flat angles C4'-P-C4' energy: -67.143
flat angles P-C4'-P energy: -43.441
tors. eta vs tors. theta energy: -104.220
Dist. restrs. and SS energy: 2.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 454
Temperature: 1.150000
Total energy: -1135.720183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.720183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.793214 (E_RNA)
where:
Base-Base interactions energy: -815.426
where: short stacking energy: -334.331
Base-Backbone interact. energy: -1.327
local terms energy: -321.214701
where:
bonds (distance) C4'-P energy: -56.755
bonds (distance) P-C4' energy: -57.538
flat angles C4'-P-C4' energy: -70.704
flat angles P-C4'-P energy: -41.894
tors. eta vs tors. theta energy: -94.324
Dist. restrs. and SS energy: 1.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -1115.591174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.591174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.852816 (E_RNA)
where:
Base-Base interactions energy: -790.823
where: short stacking energy: -303.715
Base-Backbone interact. energy: -0.799
local terms energy: -325.231237
where:
bonds (distance) C4'-P energy: -46.278
bonds (distance) P-C4' energy: -60.761
flat angles C4'-P-C4' energy: -69.073
flat angles P-C4'-P energy: -52.578
tors. eta vs tors. theta energy: -96.542
Dist. restrs. and SS energy: 1.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -1088.332164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.332164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.353093 (E_RNA)
where:
Base-Base interactions energy: -782.232
where: short stacking energy: -320.969
Base-Backbone interact. energy: -1.777
local terms energy: -306.344494
where:
bonds (distance) C4'-P energy: -45.528
bonds (distance) P-C4' energy: -62.381
flat angles C4'-P-C4' energy: -66.571
flat angles P-C4'-P energy: -43.547
tors. eta vs tors. theta energy: -88.319
Dist. restrs. and SS energy: 2.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -1064.203433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.203433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.071408 (E_RNA)
where:
Base-Base interactions energy: -769.038
where: short stacking energy: -292.674
Base-Backbone interact. energy: -1.049
local terms energy: -294.984309
where:
bonds (distance) C4'-P energy: -52.561
bonds (distance) P-C4' energy: -51.573
flat angles C4'-P-C4' energy: -65.228
flat angles P-C4'-P energy: -39.636
tors. eta vs tors. theta energy: -85.987
Dist. restrs. and SS energy: 0.868 (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: 3
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -982.952247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.952247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.943199 (E_RNA)
where:
Base-Base interactions energy: -684.310
where: short stacking energy: -248.736
Base-Backbone interact. energy: -1.423
local terms energy: -300.210108
where:
bonds (distance) C4'-P energy: -45.238
bonds (distance) P-C4' energy: -66.368
flat angles C4'-P-C4' energy: -68.367
flat angles P-C4'-P energy: -45.918
tors. eta vs tors. theta energy: -74.320
Dist. restrs. and SS energy: 2.991 (S_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: 455
Temperature: 0.900000
Total energy: -1308.531045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.531045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.637092 (E_RNA)
where:
Base-Base interactions energy: -914.111
where: short stacking energy: -393.796
Base-Backbone interact. energy: 1.509
local terms energy: -397.034451
where:
bonds (distance) C4'-P energy: -68.936
bonds (distance) P-C4' energy: -69.044
flat angles C4'-P-C4' energy: -82.355
flat angles P-C4'-P energy: -58.378
tors. eta vs tors. theta energy: -118.321
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: 2, replica: 4
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -1273.730422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.730422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.238295 (E_RNA)
where:
Base-Base interactions energy: -917.583
where: short stacking energy: -382.518
Base-Backbone interact. energy: 0.122
local terms energy: -356.777092
where:
bonds (distance) C4'-P energy: -54.995
bonds (distance) P-C4' energy: -52.411
flat angles C4'-P-C4' energy: -75.498
flat angles P-C4'-P energy: -56.032
tors. eta vs tors. theta energy: -117.841
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: 3, replica: 7
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -1255.826366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.826366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.982852 (E_RNA)
where:
Base-Base interactions energy: -899.740
where: short stacking energy: -367.867
Base-Backbone interact. energy: 0.348
local terms energy: -357.591424
where:
bonds (distance) C4'-P energy: -53.477
bonds (distance) P-C4' energy: -70.123
flat angles C4'-P-C4' energy: -71.845
flat angles P-C4'-P energy: -51.118
tors. eta vs tors. theta energy: -111.029
Dist. restrs. and SS energy: 1.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -1189.509646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.509646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.198236 (E_RNA)
where:
Base-Base interactions energy: -836.519
where: short stacking energy: -344.915
Base-Backbone interact. energy: 0.362
local terms energy: -355.040471
where:
bonds (distance) C4'-P energy: -59.771
bonds (distance) P-C4' energy: -65.605
flat angles C4'-P-C4' energy: -71.489
flat angles P-C4'-P energy: -55.910
tors. eta vs tors. theta energy: -102.266
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: 5, replica: 6
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -1192.529006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.529006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.434800 (E_RNA)
where:
Base-Base interactions energy: -847.693
where: short stacking energy: -356.984
Base-Backbone interact. energy: -1.225
local terms energy: -344.517293
where:
bonds (distance) C4'-P energy: -56.282
bonds (distance) P-C4' energy: -55.998
flat angles C4'-P-C4' energy: -75.435
flat angles P-C4'-P energy: -50.102
tors. eta vs tors. theta energy: -106.700
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: 6, replica: 9
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -1141.688887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.688887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.838760 (E_RNA)
where:
Base-Base interactions energy: -821.237
where: short stacking energy: -331.597
Base-Backbone interact. energy: 0.232
local terms energy: -321.833281
where:
bonds (distance) C4'-P energy: -56.777
bonds (distance) P-C4' energy: -60.429
flat angles C4'-P-C4' energy: -68.982
flat angles P-C4'-P energy: -42.053
tors. eta vs tors. theta energy: -93.593
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: 7, replica: 1
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -1118.796415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.796415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.573463 (E_RNA)
where:
Base-Base interactions energy: -814.537
where: short stacking energy: -321.915
Base-Backbone interact. energy: -0.357
local terms energy: -308.679182
where:
bonds (distance) C4'-P energy: -64.767
bonds (distance) P-C4' energy: -45.550
flat angles C4'-P-C4' energy: -64.678
flat angles P-C4'-P energy: -36.358
tors. eta vs tors. theta energy: -97.326
Dist. restrs. and SS energy: 4.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -1087.427000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.427000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.986801 (E_RNA)
where:
Base-Base interactions energy: -770.880
where: short stacking energy: -305.295
Base-Backbone interact. energy: -1.205
local terms energy: -316.901618
where:
bonds (distance) C4'-P energy: -58.839
bonds (distance) P-C4' energy: -48.127
flat angles C4'-P-C4' energy: -64.716
flat angles P-C4'-P energy: -48.036
tors. eta vs tors. theta energy: -97.183
Dist. restrs. and SS energy: 1.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -1054.189553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.189553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.577993 (E_RNA)
where:
Base-Base interactions energy: -753.734
where: short stacking energy: -304.942
Base-Backbone interact. energy: 0.746
local terms energy: -302.590169
where:
bonds (distance) C4'-P energy: -49.699
bonds (distance) P-C4' energy: -56.373
flat angles C4'-P-C4' energy: -66.093
flat angles P-C4'-P energy: -38.009
tors. eta vs tors. theta energy: -92.416
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: 10, replica: 3
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -940.535066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.535066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.759440 (E_RNA)
where:
Base-Base interactions energy: -685.080
where: short stacking energy: -261.969
Base-Backbone interact. energy: 0.020
local terms energy: -265.699647
where:
bonds (distance) C4'-P energy: -45.372
bonds (distance) P-C4' energy: -51.379
flat angles C4'-P-C4' energy: -57.256
flat angles P-C4'-P energy: -39.531
tors. eta vs tors. theta energy: -72.161
Dist. restrs. and SS energy: 10.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -1310.372485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.372485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.278276 (E_RNA)
where:
Base-Base interactions energy: -917.795
where: short stacking energy: -379.472
Base-Backbone interact. energy: -0.439
local terms energy: -393.043725
where:
bonds (distance) C4'-P energy: -69.885
bonds (distance) P-C4' energy: -68.172
flat angles C4'-P-C4' energy: -73.880
flat angles P-C4'-P energy: -61.653
tors. eta vs tors. theta energy: -119.453
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: 2, replica: 2
=====================================
Write number: 456
Temperature: 0.950000
Total energy: -1273.137129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.137129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.651752 (E_RNA)
where:
Base-Base interactions energy: -907.601
where: short stacking energy: -361.770
Base-Backbone interact. energy: -0.898
local terms energy: -366.321374
where:
bonds (distance) C4'-P energy: -67.068
bonds (distance) P-C4' energy: -61.811
flat angles C4'-P-C4' energy: -73.556
flat angles P-C4'-P energy: -50.695
tors. eta vs tors. theta energy: -113.191
Dist. restrs. and SS energy: 1.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -1252.791904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.791904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.008806 (E_RNA)
where:
Base-Base interactions energy: -884.639
where: short stacking energy: -359.375
Base-Backbone interact. energy: -0.504
local terms energy: -368.865700
where:
bonds (distance) C4'-P energy: -63.163
bonds (distance) P-C4' energy: -67.442
flat angles C4'-P-C4' energy: -71.879
flat angles P-C4'-P energy: -53.010
tors. eta vs tors. theta energy: -113.372
Dist. restrs. and SS energy: 1.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -1182.857725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.857725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.754656 (E_RNA)
where:
Base-Base interactions energy: -852.614
where: short stacking energy: -332.139
Base-Backbone interact. energy: -0.161
local terms energy: -330.979255
where:
bonds (distance) C4'-P energy: -56.569
bonds (distance) P-C4' energy: -59.181
flat angles C4'-P-C4' energy: -66.941
flat angles P-C4'-P energy: -48.941
tors. eta vs tors. theta energy: -99.347
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: 5, replica: 6
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -1232.037094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.037094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.720819 (E_RNA)
where:
Base-Base interactions energy: -872.214
where: short stacking energy: -340.285
Base-Backbone interact. energy: -1.447
local terms energy: -359.059545
where:
bonds (distance) C4'-P energy: -52.902
bonds (distance) P-C4' energy: -61.926
flat angles C4'-P-C4' energy: -78.740
flat angles P-C4'-P energy: -54.944
tors. eta vs tors. theta energy: -110.547
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: 6, replica: 9
=====================================
Write number: 456
Temperature: 1.150000
Total energy: -1131.561398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.561398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.660571 (E_RNA)
where:
Base-Base interactions energy: -809.345
where: short stacking energy: -326.223
Base-Backbone interact. energy: -0.313
local terms energy: -324.002676
where:
bonds (distance) C4'-P energy: -57.167
bonds (distance) P-C4' energy: -57.069
flat angles C4'-P-C4' energy: -61.126
flat angles P-C4'-P energy: -52.870
tors. eta vs tors. theta energy: -95.771
Dist. restrs. and SS energy: 2.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -1123.505195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.505195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.845970 (E_RNA)
where:
Base-Base interactions energy: -818.587
where: short stacking energy: -330.855
Base-Backbone interact. energy: -0.402
local terms energy: -305.856765
where:
bonds (distance) C4'-P energy: -51.917
bonds (distance) P-C4' energy: -42.715
flat angles C4'-P-C4' energy: -64.019
flat angles P-C4'-P energy: -52.652
tors. eta vs tors. theta energy: -94.553
Dist. restrs. and SS energy: 1.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -1086.636659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.636659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.037005 (E_RNA)
where:
Base-Base interactions energy: -793.851
where: short stacking energy: -315.959
Base-Backbone interact. energy: 1.176
local terms energy: -295.362388
where:
bonds (distance) C4'-P energy: -52.130
bonds (distance) P-C4' energy: -53.945
flat angles C4'-P-C4' energy: -69.793
flat angles P-C4'-P energy: -28.736
tors. eta vs tors. theta energy: -90.759
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: 9, replica: 5
=====================================
Write number: 456
Temperature: 1.300000
Total energy: -1073.504745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.504745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.191584 (E_RNA)
where:
Base-Base interactions energy: -770.905
where: short stacking energy: -307.810
Base-Backbone interact. energy: -0.130
local terms energy: -304.156226
where:
bonds (distance) C4'-P energy: -52.099
bonds (distance) P-C4' energy: -58.002
flat angles C4'-P-C4' energy: -61.744
flat angles P-C4'-P energy: -39.111
tors. eta vs tors. theta energy: -93.201
Dist. restrs. and SS energy: 1.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -921.626531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.626531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.237832 (E_RNA)
where:
Base-Base interactions energy: -697.917
where: short stacking energy: -253.495
Base-Backbone interact. energy: 2.243
local terms energy: -227.563936
where:
bonds (distance) C4'-P energy: -44.027
bonds (distance) P-C4' energy: -40.395
flat angles C4'-P-C4' energy: -45.497
flat angles P-C4'-P energy: -30.957
tors. eta vs tors. theta energy: -66.689
Dist. restrs. and SS energy: 1.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -1298.678484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.678484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.315229 (E_RNA)
where:
Base-Base interactions energy: -923.338
where: short stacking energy: -378.252
Base-Backbone interact. energy: -0.446
local terms energy: -375.530640
where:
bonds (distance) C4'-P energy: -56.160
bonds (distance) P-C4' energy: -72.670
flat angles C4'-P-C4' energy: -77.003
flat angles P-C4'-P energy: -55.488
tors. eta vs tors. theta energy: -114.210
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: 2, replica: 7
=====================================
Write number: 457
Temperature: 0.950000
Total energy: -1269.023165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.023165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.776760 (E_RNA)
where:
Base-Base interactions energy: -893.531
where: short stacking energy: -375.173
Base-Backbone interact. energy: -1.340
local terms energy: -374.905724
where:
bonds (distance) C4'-P energy: -55.157
bonds (distance) P-C4' energy: -70.662
flat angles C4'-P-C4' energy: -83.698
flat angles P-C4'-P energy: -47.545
tors. eta vs tors. theta energy: -117.844
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: 3, replica: 2
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -1252.731326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.731326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.136828 (E_RNA)
where:
Base-Base interactions energy: -877.338
where: short stacking energy: -363.534
Base-Backbone interact. energy: -0.821
local terms energy: -375.977534
where:
bonds (distance) C4'-P energy: -71.157
bonds (distance) P-C4' energy: -63.333
flat angles C4'-P-C4' energy: -72.496
flat angles P-C4'-P energy: -55.956
tors. eta vs tors. theta energy: -113.035
Dist. restrs. and SS energy: 1.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -1228.775790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.775790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.535315 (E_RNA)
where:
Base-Base interactions energy: -873.656
where: short stacking energy: -358.409
Base-Backbone interact. energy: 0.381
local terms energy: -358.260147
where:
bonds (distance) C4'-P energy: -65.922
bonds (distance) P-C4' energy: -54.062
flat angles C4'-P-C4' energy: -77.253
flat angles P-C4'-P energy: -51.474
tors. eta vs tors. theta energy: -109.550
Dist. restrs. and SS energy: 2.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 457
Temperature: 1.100000
Total energy: -1166.612512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.612512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.657882 (E_RNA)
where:
Base-Base interactions energy: -847.360
where: short stacking energy: -356.128
Base-Backbone interact. energy: 1.546
local terms energy: -321.844297
where:
bonds (distance) C4'-P energy: -59.524
bonds (distance) P-C4' energy: -52.445
flat angles C4'-P-C4' energy: -59.671
flat angles P-C4'-P energy: -46.560
tors. eta vs tors. theta energy: -103.644
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: 6, replica: 9
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -1131.046907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.046907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.889042 (E_RNA)
where:
Base-Base interactions energy: -798.732
where: short stacking energy: -330.823
Base-Backbone interact. energy: -1.047
local terms energy: -332.109897
where:
bonds (distance) C4'-P energy: -60.688
bonds (distance) P-C4' energy: -62.677
flat angles C4'-P-C4' energy: -61.982
flat angles P-C4'-P energy: -52.203
tors. eta vs tors. theta energy: -94.560
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: 7, replica: 1
=====================================
Write number: 457
Temperature: 1.200000
Total energy: -1118.841216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.841216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.631268 (E_RNA)
where:
Base-Base interactions energy: -800.305
where: short stacking energy: -327.866
Base-Backbone interact. energy: 0.337
local terms energy: -320.663575
where:
bonds (distance) C4'-P energy: -60.122
bonds (distance) P-C4' energy: -49.519
flat angles C4'-P-C4' energy: -67.212
flat angles P-C4'-P energy: -50.702
tors. eta vs tors. theta energy: -93.108
Dist. restrs. and SS energy: 1.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -1082.686153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.686153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.770255 (E_RNA)
where:
Base-Base interactions energy: -795.594
where: short stacking energy: -322.495
Base-Backbone interact. energy: -1.571
local terms energy: -286.604705
where:
bonds (distance) C4'-P energy: -40.738
bonds (distance) P-C4' energy: -51.136
flat angles C4'-P-C4' energy: -71.193
flat angles P-C4'-P energy: -37.629
tors. eta vs tors. theta energy: -85.910
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: 9, replica: 5
=====================================
Write number: 457
Temperature: 1.300000
Total energy: -1073.536230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.536230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.522629 (E_RNA)
where:
Base-Base interactions energy: -758.029
where: short stacking energy: -317.826
Base-Backbone interact. energy: -0.662
local terms energy: -317.830848
where:
bonds (distance) C4'-P energy: -56.356
bonds (distance) P-C4' energy: -46.475
flat angles C4'-P-C4' energy: -70.801
flat angles P-C4'-P energy: -45.190
tors. eta vs tors. theta energy: -99.009
Dist. restrs. and SS energy: 2.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -932.755441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.755441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.622300 (E_RNA)
where:
Base-Base interactions energy: -675.970
where: short stacking energy: -252.192
Base-Backbone interact. energy: 2.760
local terms energy: -262.412459
where:
bonds (distance) C4'-P energy: -51.078
bonds (distance) P-C4' energy: -56.832
flat angles C4'-P-C4' energy: -52.338
flat angles P-C4'-P energy: -35.431
tors. eta vs tors. theta energy: -66.734
Dist. restrs. and SS energy: 2.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -1306.659345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.659345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.232869 (E_RNA)
where:
Base-Base interactions energy: -933.368
where: short stacking energy: -397.757
Base-Backbone interact. energy: -0.592
local terms energy: -373.272646
where:
bonds (distance) C4'-P energy: -65.408
bonds (distance) P-C4' energy: -60.926
flat angles C4'-P-C4' energy: -83.120
flat angles P-C4'-P energy: -47.447
tors. eta vs tors. theta energy: -116.371
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: 2, replica: 4
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -1274.611702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.611702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.951699 (E_RNA)
where:
Base-Base interactions energy: -914.259
where: short stacking energy: -381.786
Base-Backbone interact. energy: -0.304
local terms energy: -360.388874
where:
bonds (distance) C4'-P energy: -54.385
bonds (distance) P-C4' energy: -57.462
flat angles C4'-P-C4' energy: -77.849
flat angles P-C4'-P energy: -57.190
tors. eta vs tors. theta energy: -113.503
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: 458
Temperature: 1.000000
Total energy: -1251.396984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.396984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.939663 (E_RNA)
where:
Base-Base interactions energy: -869.131
where: short stacking energy: -357.043
Base-Backbone interact. energy: -0.398
local terms energy: -383.410486
where:
bonds (distance) C4'-P energy: -67.390
bonds (distance) P-C4' energy: -62.924
flat angles C4'-P-C4' energy: -83.552
flat angles P-C4'-P energy: -54.047
tors. eta vs tors. theta energy: -115.497
Dist. restrs. and SS energy: 1.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -1222.752641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.752641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.463977 (E_RNA)
where:
Base-Base interactions energy: -879.991
where: short stacking energy: -345.311
Base-Backbone interact. energy: -0.785
local terms energy: -342.688894
where:
bonds (distance) C4'-P energy: -59.267
bonds (distance) P-C4' energy: -49.480
flat angles C4'-P-C4' energy: -77.475
flat angles P-C4'-P energy: -52.469
tors. eta vs tors. theta energy: -103.997
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: 5, replica: 10
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -1154.087759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.087759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.081617 (E_RNA)
where:
Base-Base interactions energy: -812.413
where: short stacking energy: -338.116
Base-Backbone interact. energy: -1.837
local terms energy: -340.831997
where:
bonds (distance) C4'-P energy: -61.227
bonds (distance) P-C4' energy: -57.486
flat angles C4'-P-C4' energy: -71.193
flat angles P-C4'-P energy: -53.398
tors. eta vs tors. theta energy: -97.528
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -1158.043702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.043702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.589802 (E_RNA)
where:
Base-Base interactions energy: -810.293
where: short stacking energy: -328.150
Base-Backbone interact. energy: 0.122
local terms energy: -349.419054
where:
bonds (distance) C4'-P energy: -67.895
bonds (distance) P-C4' energy: -70.899
flat angles C4'-P-C4' energy: -69.682
flat angles P-C4'-P energy: -46.496
tors. eta vs tors. theta energy: -94.447
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: 7, replica: 8
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -1107.995292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.995292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.571363 (E_RNA)
where:
Base-Base interactions energy: -798.882
where: short stacking energy: -325.992
Base-Backbone interact. energy: 0.119
local terms energy: -310.808525
where:
bonds (distance) C4'-P energy: -55.879
bonds (distance) P-C4' energy: -57.767
flat angles C4'-P-C4' energy: -61.541
flat angles P-C4'-P energy: -47.166
tors. eta vs tors. theta energy: -88.457
Dist. restrs. and SS energy: 1.576 (S_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: 458
Temperature: 1.250000
Total energy: -1072.650063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.650063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.997070 (E_RNA)
where:
Base-Base interactions energy: -765.339
where: short stacking energy: -290.335
Base-Backbone interact. energy: 0.315
local terms energy: -308.973428
where:
bonds (distance) C4'-P energy: -61.515
bonds (distance) P-C4' energy: -58.700
flat angles C4'-P-C4' energy: -53.919
flat angles P-C4'-P energy: -46.150
tors. eta vs tors. theta energy: -88.689
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: 9, replica: 5
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -1063.161585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.161585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.233323 (E_RNA)
where:
Base-Base interactions energy: -747.392
where: short stacking energy: -308.609
Base-Backbone interact. energy: -0.472
local terms energy: -317.368548
where:
bonds (distance) C4'-P energy: -64.346
bonds (distance) P-C4' energy: -54.501
flat angles C4'-P-C4' energy: -59.651
flat angles P-C4'-P energy: -43.386
tors. eta vs tors. theta energy: -95.484
Dist. restrs. and SS energy: 2.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -900.141377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.141377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.565883 (E_RNA)
where:
Base-Base interactions energy: -660.718
where: short stacking energy: -248.085
Base-Backbone interact. energy: 1.915
local terms energy: -252.763087
where:
bonds (distance) C4'-P energy: -54.558
bonds (distance) P-C4' energy: -57.701
flat angles C4'-P-C4' energy: -50.497
flat angles P-C4'-P energy: -24.797
tors. eta vs tors. theta energy: -65.210
Dist. restrs. and SS energy: 11.425 (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: 7
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -1296.514505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.514505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.043715 (E_RNA)
where:
Base-Base interactions energy: -919.521
where: short stacking energy: -372.754
Base-Backbone interact. energy: -0.341
local terms energy: -377.181506
where:
bonds (distance) C4'-P energy: -67.068
bonds (distance) P-C4' energy: -62.970
flat angles C4'-P-C4' energy: -73.547
flat angles P-C4'-P energy: -59.076
tors. eta vs tors. theta energy: -114.521
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: 2, replica: 4
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -1282.622017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.622017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.785851 (E_RNA)
where:
Base-Base interactions energy: -891.798
where: short stacking energy: -365.342
Base-Backbone interact. energy: 2.049
local terms energy: -394.036843
where:
bonds (distance) C4'-P energy: -71.312
bonds (distance) P-C4' energy: -78.339
flat angles C4'-P-C4' energy: -73.009
flat angles P-C4'-P energy: -56.242
tors. eta vs tors. theta energy: -115.135
Dist. restrs. and SS energy: 1.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -1238.832696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.832696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.282128 (E_RNA)
where:
Base-Base interactions energy: -870.799
where: short stacking energy: -349.282
Base-Backbone interact. energy: -1.016
local terms energy: -368.467663
where:
bonds (distance) C4'-P energy: -61.606
bonds (distance) P-C4' energy: -72.894
flat angles C4'-P-C4' energy: -76.621
flat angles P-C4'-P energy: -49.471
tors. eta vs tors. theta energy: -107.875
Dist. restrs. and SS energy: 1.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -1229.900742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.900742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.898268 (E_RNA)
where:
Base-Base interactions energy: -873.362
where: short stacking energy: -363.277
Base-Backbone interact. energy: -0.826
local terms energy: -356.710973
where:
bonds (distance) C4'-P energy: -55.767
bonds (distance) P-C4' energy: -66.352
flat angles C4'-P-C4' energy: -76.684
flat angles P-C4'-P energy: -49.261
tors. eta vs tors. theta energy: -108.648
Dist. restrs. and SS energy: 0.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -1155.141464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.141464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.469517 (E_RNA)
where:
Base-Base interactions energy: -816.492
where: short stacking energy: -320.086
Base-Backbone interact. energy: -1.292
local terms energy: -338.685449
where:
bonds (distance) C4'-P energy: -60.122
bonds (distance) P-C4' energy: -66.261
flat angles C4'-P-C4' energy: -72.959
flat angles P-C4'-P energy: -45.560
tors. eta vs tors. theta energy: -93.783
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: 6, replica: 9
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -1123.431763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.431763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.434778 (E_RNA)
where:
Base-Base interactions energy: -796.735
where: short stacking energy: -324.293
Base-Backbone interact. energy: -0.184
local terms energy: -328.515853
where:
bonds (distance) C4'-P energy: -53.610
bonds (distance) P-C4' energy: -62.520
flat angles C4'-P-C4' energy: -74.479
flat angles P-C4'-P energy: -41.473
tors. eta vs tors. theta energy: -96.434
Dist. restrs. and SS energy: 2.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -1126.305065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.305065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.352873 (E_RNA)
where:
Base-Base interactions energy: -799.779
where: short stacking energy: -319.606
Base-Backbone interact. energy: -0.748
local terms energy: -327.825132
where:
bonds (distance) C4'-P energy: -57.561
bonds (distance) P-C4' energy: -60.550
flat angles C4'-P-C4' energy: -72.385
flat angles P-C4'-P energy: -44.601
tors. eta vs tors. theta energy: -92.728
Dist. restrs. and SS energy: 2.048 (S_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: 459
Temperature: 1.250000
Total energy: -1103.691218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.691218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.369301 (E_RNA)
where:
Base-Base interactions energy: -785.922
where: short stacking energy: -318.703
Base-Backbone interact. energy: -0.794
local terms energy: -318.653016
where:
bonds (distance) C4'-P energy: -46.720
bonds (distance) P-C4' energy: -54.877
flat angles C4'-P-C4' energy: -74.937
flat angles P-C4'-P energy: -44.163
tors. eta vs tors. theta energy: -97.955
Dist. restrs. and SS energy: 1.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -1054.873851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.873851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.765401 (E_RNA)
where:
Base-Base interactions energy: -776.583
where: short stacking energy: -301.852
Base-Backbone interact. energy: 2.246
local terms energy: -281.428862
where:
bonds (distance) C4'-P energy: -57.956
bonds (distance) P-C4' energy: -48.683
flat angles C4'-P-C4' energy: -59.590
flat angles P-C4'-P energy: -31.167
tors. eta vs tors. theta energy: -84.032
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -992.455433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.455433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.240224 (E_RNA)
where:
Base-Base interactions energy: -713.670
where: short stacking energy: -271.309
Base-Backbone interact. energy: 1.455
local terms energy: -285.025536
where:
bonds (distance) C4'-P energy: -51.245
bonds (distance) P-C4' energy: -53.156
flat angles C4'-P-C4' energy: -65.909
flat angles P-C4'-P energy: -41.270
tors. eta vs tors. theta energy: -73.446
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: 1, replica: 7
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -1279.850172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.850172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.431313 (E_RNA)
where:
Base-Base interactions energy: -890.691
where: short stacking energy: -365.922
Base-Backbone interact. energy: -0.876
local terms energy: -390.133093
where:
bonds (distance) C4'-P energy: -72.203
bonds (distance) P-C4' energy: -66.330
flat angles C4'-P-C4' energy: -80.314
flat angles P-C4'-P energy: -56.538
tors. eta vs tors. theta energy: -114.748
Dist. restrs. and SS energy: 1.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -1262.438117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.438117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.378425 (E_RNA)
where:
Base-Base interactions energy: -885.483
where: short stacking energy: -361.813
Base-Backbone interact. energy: -0.654
local terms energy: -377.242041
where:
bonds (distance) C4'-P energy: -64.540
bonds (distance) P-C4' energy: -73.316
flat angles C4'-P-C4' energy: -76.541
flat angles P-C4'-P energy: -54.669
tors. eta vs tors. theta energy: -108.176
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: 2
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -1260.229529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.229529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.010396 (E_RNA)
where:
Base-Base interactions energy: -888.830
where: short stacking energy: -357.686
Base-Backbone interact. energy: -0.172
local terms energy: -372.007968
where:
bonds (distance) C4'-P energy: -50.472
bonds (distance) P-C4' energy: -73.576
flat angles C4'-P-C4' energy: -77.949
flat angles P-C4'-P energy: -56.501
tors. eta vs tors. theta energy: -113.510
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: 4, replica: 6
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -1218.830594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.830594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.026994 (E_RNA)
where:
Base-Base interactions energy: -861.227
where: short stacking energy: -341.873
Base-Backbone interact. energy: -0.522
local terms energy: -358.278923
where:
bonds (distance) C4'-P energy: -66.697
bonds (distance) P-C4' energy: -59.231
flat angles C4'-P-C4' energy: -60.865
flat angles P-C4'-P energy: -60.043
tors. eta vs tors. theta energy: -111.444
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: 5, replica: 9
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -1154.060122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.060122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.003621 (E_RNA)
where:
Base-Base interactions energy: -829.471
where: short stacking energy: -338.039
Base-Backbone interact. energy: 1.848
local terms energy: -327.928160
where:
bonds (distance) C4'-P energy: -56.716
bonds (distance) P-C4' energy: -63.585
flat angles C4'-P-C4' energy: -62.078
flat angles P-C4'-P energy: -45.554
tors. eta vs tors. theta energy: -99.996
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -1136.124191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.124191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.807505 (E_RNA)
where:
Base-Base interactions energy: -827.117
where: short stacking energy: -321.623
Base-Backbone interact. energy: 4.159
local terms energy: -313.848799
where:
bonds (distance) C4'-P energy: -57.740
bonds (distance) P-C4' energy: -65.011
flat angles C4'-P-C4' energy: -61.266
flat angles P-C4'-P energy: -44.448
tors. eta vs tors. theta energy: -85.384
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: 5
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -1126.278034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.278034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.552922 (E_RNA)
where:
Base-Base interactions energy: -824.382
where: short stacking energy: -337.417
Base-Backbone interact. energy: 1.792
local terms energy: -304.963203
where:
bonds (distance) C4'-P energy: -38.142
bonds (distance) P-C4' energy: -42.540
flat angles C4'-P-C4' energy: -71.165
flat angles P-C4'-P energy: -53.538
tors. eta vs tors. theta energy: -99.579
Dist. restrs. and SS energy: 1.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -1082.244823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.244823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.936595 (E_RNA)
where:
Base-Base interactions energy: -786.609
where: short stacking energy: -315.785
Base-Backbone interact. energy: 1.834
local terms energy: -299.162172
where:
bonds (distance) C4'-P energy: -39.010
bonds (distance) P-C4' energy: -60.369
flat angles C4'-P-C4' energy: -63.780
flat angles P-C4'-P energy: -36.817
tors. eta vs tors. theta energy: -99.186
Dist. restrs. and SS energy: 1.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -985.476652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.476652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.839258 (E_RNA)
where:
Base-Base interactions energy: -698.243
where: short stacking energy: -276.960
Base-Backbone interact. energy: 0.444
local terms energy: -292.040008
where:
bonds (distance) C4'-P energy: -53.987
bonds (distance) P-C4' energy: -58.228
flat angles C4'-P-C4' energy: -60.316
flat angles P-C4'-P energy: -46.014
tors. eta vs tors. theta energy: -73.495
Dist. restrs. and SS energy: 4.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -971.612504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.612504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.340931 (E_RNA)
where:
Base-Base interactions energy: -737.795
where: short stacking energy: -293.967
Base-Backbone interact. energy: -0.601
local terms energy: -234.944382
where:
bonds (distance) C4'-P energy: -43.199
bonds (distance) P-C4' energy: -43.674
flat angles C4'-P-C4' energy: -44.341
flat angles P-C4'-P energy: -30.489
tors. eta vs tors. theta energy: -73.241
Dist. restrs. and SS energy: 1.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -1305.502995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.502995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.951566 (E_RNA)
where:
Base-Base interactions energy: -914.632
where: short stacking energy: -368.556
Base-Backbone interact. energy: -1.483
local terms energy: -391.352333
where:
bonds (distance) C4'-P energy: -63.941
bonds (distance) P-C4' energy: -69.120
flat angles C4'-P-C4' energy: -80.030
flat angles P-C4'-P energy: -60.995
tors. eta vs tors. theta energy: -117.267
Dist. restrs. and SS energy: 1.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 461
Temperature: 0.950000
Total energy: -1274.802115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.802115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.759374 (E_RNA)
where:
Base-Base interactions energy: -893.099
where: short stacking energy: -364.549
Base-Backbone interact. energy: -0.216
local terms energy: -382.444771
where:
bonds (distance) C4'-P energy: -68.646
bonds (distance) P-C4' energy: -70.806
flat angles C4'-P-C4' energy: -80.232
flat angles P-C4'-P energy: -51.118
tors. eta vs tors. theta energy: -111.643
Dist. restrs. and SS energy: 0.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -1257.346630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.346630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.041636 (E_RNA)
where:
Base-Base interactions energy: -890.811
where: short stacking energy: -367.585
Base-Backbone interact. energy: -0.410
local terms energy: -366.820013
where:
bonds (distance) C4'-P energy: -63.779
bonds (distance) P-C4' energy: -60.342
flat angles C4'-P-C4' energy: -74.411
flat angles P-C4'-P energy: -51.777
tors. eta vs tors. theta energy: -116.511
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: 4, replica: 6
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -1226.258525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.258525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.119741 (E_RNA)
where:
Base-Base interactions energy: -888.788
where: short stacking energy: -363.819
Base-Backbone interact. energy: -0.910
local terms energy: -337.421526
where:
bonds (distance) C4'-P energy: -56.966
bonds (distance) P-C4' energy: -47.741
flat angles C4'-P-C4' energy: -80.242
flat angles P-C4'-P energy: -47.367
tors. eta vs tors. theta energy: -105.106
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: 5, replica: 9
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -1181.503646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.503646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.087936 (E_RNA)
where:
Base-Base interactions energy: -823.311
where: short stacking energy: -327.903
Base-Backbone interact. energy: -1.070
local terms energy: -357.707331
where:
bonds (distance) C4'-P energy: -63.399
bonds (distance) P-C4' energy: -66.333
flat angles C4'-P-C4' energy: -63.147
flat angles P-C4'-P energy: -58.437
tors. eta vs tors. theta energy: -106.391
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: 6, replica: 5
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -1138.011720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.011720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.771952 (E_RNA)
where:
Base-Base interactions energy: -826.201
where: short stacking energy: -339.834
Base-Backbone interact. energy: -0.773
local terms energy: -312.799498
where:
bonds (distance) C4'-P energy: -57.978
bonds (distance) P-C4' energy: -52.582
flat angles C4'-P-C4' energy: -67.651
flat angles P-C4'-P energy: -35.644
tors. eta vs tors. theta energy: -98.945
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -1105.691551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.691551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.394586 (E_RNA)
where:
Base-Base interactions energy: -787.411
where: short stacking energy: -321.557
Base-Backbone interact. energy: -0.659
local terms energy: -319.324296
where:
bonds (distance) C4'-P energy: -51.121
bonds (distance) P-C4' energy: -69.689
flat angles C4'-P-C4' energy: -62.419
flat angles P-C4'-P energy: -40.129
tors. eta vs tors. theta energy: -95.965
Dist. restrs. and SS energy: 1.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -1076.356053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.356053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.500755 (E_RNA)
where:
Base-Base interactions energy: -790.571
where: short stacking energy: -317.438
Base-Backbone interact. energy: -1.208
local terms energy: -285.721813
where:
bonds (distance) C4'-P energy: -35.571
bonds (distance) P-C4' energy: -50.888
flat angles C4'-P-C4' energy: -70.502
flat angles P-C4'-P energy: -42.070
tors. eta vs tors. theta energy: -86.691
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: 3
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -987.225670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.225670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.916125 (E_RNA)
where:
Base-Base interactions energy: -724.424
where: short stacking energy: -288.279
Base-Backbone interact. energy: 0.992
local terms energy: -267.483349
where:
bonds (distance) C4'-P energy: -44.494
bonds (distance) P-C4' energy: -47.257
flat angles C4'-P-C4' energy: -58.290
flat angles P-C4'-P energy: -44.840
tors. eta vs tors. theta energy: -72.603
Dist. restrs. and SS energy: 3.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -1029.972376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.972376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.160188 (E_RNA)
where:
Base-Base interactions energy: -747.704
where: short stacking energy: -289.008
Base-Backbone interact. energy: 3.163
local terms energy: -286.619247
where:
bonds (distance) C4'-P energy: -54.519
bonds (distance) P-C4' energy: -54.278
flat angles C4'-P-C4' energy: -63.509
flat angles P-C4'-P energy: -31.420
tors. eta vs tors. theta energy: -82.893
Dist. restrs. and SS energy: 1.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -1301.574581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.574581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.387667 (E_RNA)
where:
Base-Base interactions energy: -927.553
where: short stacking energy: -383.561
Base-Backbone interact. energy: 1.938
local terms energy: -378.479829
where:
bonds (distance) C4'-P energy: -68.295
bonds (distance) P-C4' energy: -67.887
flat angles C4'-P-C4' energy: -78.662
flat angles P-C4'-P energy: -48.222
tors. eta vs tors. theta energy: -115.414
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.707 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 462
Temperature: 0.950000
Total energy: -1259.510192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.510192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.319293 (E_RNA)
where:
Base-Base interactions energy: -893.747
where: short stacking energy: -383.110
Base-Backbone interact. energy: -0.403
local terms energy: -366.169332
where:
bonds (distance) C4'-P energy: -52.936
bonds (distance) P-C4' energy: -63.686
flat angles C4'-P-C4' energy: -78.362
flat angles P-C4'-P energy: -57.443
tors. eta vs tors. theta energy: -113.742
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: 3, replica: 6
=====================================
Write number: 462
Temperature: 1.000000
Total energy: -1278.214282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.214282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.027220 (E_RNA)
where:
Base-Base interactions energy: -905.803
where: short stacking energy: -374.384
Base-Backbone interact. energy: -1.479
local terms energy: -371.745127
where:
bonds (distance) C4'-P energy: -59.536
bonds (distance) P-C4' energy: -62.136
flat angles C4'-P-C4' energy: -78.427
flat angles P-C4'-P energy: -52.861
tors. eta vs tors. theta energy: -118.785
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: 4, replica: 4
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -1241.953501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.953501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.905078 (E_RNA)
where:
Base-Base interactions energy: -882.154
where: short stacking energy: -364.452
Base-Backbone interact. energy: -0.229
local terms energy: -360.521876
where:
bonds (distance) C4'-P energy: -63.977
bonds (distance) P-C4' energy: -56.700
flat angles C4'-P-C4' energy: -70.490
flat angles P-C4'-P energy: -50.600
tors. eta vs tors. theta energy: -118.756
Dist. restrs. and SS energy: 0.952 (S_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: 462
Temperature: 1.100000
Total energy: -1174.213983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.213983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.673417 (E_RNA)
where:
Base-Base interactions energy: -841.341
where: short stacking energy: -337.809
Base-Backbone interact. energy: 1.278
local terms energy: -338.610022
where:
bonds (distance) C4'-P energy: -59.344
bonds (distance) P-C4' energy: -50.405
flat angles C4'-P-C4' energy: -73.555
flat angles P-C4'-P energy: -49.636
tors. eta vs tors. theta energy: -105.670
Dist. restrs. and SS energy: 4.459 (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: 5
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -1131.437898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.437898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.632590 (E_RNA)
where:
Base-Base interactions energy: -801.793
where: short stacking energy: -336.532
Base-Backbone interact. energy: -0.812
local terms energy: -330.027154
where:
bonds (distance) C4'-P energy: -61.375
bonds (distance) P-C4' energy: -53.665
flat angles C4'-P-C4' energy: -69.809
flat angles P-C4'-P energy: -47.491
tors. eta vs tors. theta energy: -97.687
Dist. restrs. and SS energy: 1.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -1142.827071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.827071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.555832 (E_RNA)
where:
Base-Base interactions energy: -806.404
where: short stacking energy: -323.833
Base-Backbone interact. energy: -0.169
local terms energy: -337.982490
where:
bonds (distance) C4'-P energy: -69.534
bonds (distance) P-C4' energy: -47.151
flat angles C4'-P-C4' energy: -68.767
flat angles P-C4'-P energy: -52.250
tors. eta vs tors. theta energy: -100.281
Dist. restrs. and SS energy: 1.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 462
Temperature: 1.250000
Total energy: -1099.970913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.970913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.645905 (E_RNA)
where:
Base-Base interactions energy: -778.974
where: short stacking energy: -304.527
Base-Backbone interact. energy: 0.068
local terms energy: -323.740131
where:
bonds (distance) C4'-P energy: -50.835
bonds (distance) P-C4' energy: -66.821
flat angles C4'-P-C4' energy: -70.862
flat angles P-C4'-P energy: -48.346
tors. eta vs tors. theta energy: -86.876
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: 9, replica: 1
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -1054.331960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.331960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.902514 (E_RNA)
where:
Base-Base interactions energy: -762.564
where: short stacking energy: -308.741
Base-Backbone interact. energy: 0.210
local terms energy: -293.548637
where:
bonds (distance) C4'-P energy: -47.921
bonds (distance) P-C4' energy: -52.718
flat angles C4'-P-C4' energy: -63.483
flat angles P-C4'-P energy: -42.568
tors. eta vs tors. theta energy: -86.858
Dist. restrs. and SS energy: 1.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -959.231545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.231545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.368394 (E_RNA)
where:
Base-Base interactions energy: -702.840
where: short stacking energy: -271.656
Base-Backbone interact. energy: 4.834
local terms energy: -265.363270
where:
bonds (distance) C4'-P energy: -56.200
bonds (distance) P-C4' energy: -33.831
flat angles C4'-P-C4' energy: -58.069
flat angles P-C4'-P energy: -42.390
tors. eta vs tors. theta energy: -74.872
Dist. restrs. and SS energy: 4.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -1307.997351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.997351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.469925 (E_RNA)
where:
Base-Base interactions energy: -915.694
where: short stacking energy: -372.593
Base-Backbone interact. energy: -0.196
local terms energy: -392.579296
where:
bonds (distance) C4'-P energy: -69.077
bonds (distance) P-C4' energy: -75.738
flat angles C4'-P-C4' energy: -70.939
flat angles P-C4'-P energy: -58.608
tors. eta vs tors. theta energy: -118.218
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: 2, replica: 2
=====================================
Write number: 463
Temperature: 0.950000
Total energy: -1285.262623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.262623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.187002 (E_RNA)
where:
Base-Base interactions energy: -902.542
where: short stacking energy: -373.582
Base-Backbone interact. energy: -0.230
local terms energy: -383.415083
where:
bonds (distance) C4'-P energy: -71.328
bonds (distance) P-C4' energy: -66.324
flat angles C4'-P-C4' energy: -76.270
flat angles P-C4'-P energy: -52.893
tors. eta vs tors. theta energy: -116.599
Dist. restrs. and SS energy: 0.924 (S_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: 463
Temperature: 1.000000
Total energy: -1254.655733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.655733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.827191 (E_RNA)
where:
Base-Base interactions energy: -885.403
where: short stacking energy: -362.268
Base-Backbone interact. energy: -0.784
local terms energy: -369.640079
where:
bonds (distance) C4'-P energy: -58.755
bonds (distance) P-C4' energy: -62.420
flat angles C4'-P-C4' energy: -75.736
flat angles P-C4'-P energy: -55.461
tors. eta vs tors. theta energy: -117.267
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: 4, replica: 4
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -1234.794955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.794955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.619810 (E_RNA)
where:
Base-Base interactions energy: -874.959
where: short stacking energy: -350.227
Base-Backbone interact. energy: -1.364
local terms energy: -359.296479
where:
bonds (distance) C4'-P energy: -56.229
bonds (distance) P-C4' energy: -66.571
flat angles C4'-P-C4' energy: -69.427
flat angles P-C4'-P energy: -51.284
tors. eta vs tors. theta energy: -115.785
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: 5, replica: 9
=====================================
Write number: 463
Temperature: 1.100000
Total energy: -1175.989579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.989579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.235606 (E_RNA)
where:
Base-Base interactions energy: -821.916
where: short stacking energy: -330.426
Base-Backbone interact. energy: 2.351
local terms energy: -357.670463
where:
bonds (distance) C4'-P energy: -64.971
bonds (distance) P-C4' energy: -59.946
flat angles C4'-P-C4' energy: -72.316
flat angles P-C4'-P energy: -54.333
tors. eta vs tors. theta energy: -106.105
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: 6, replica: 8
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -1156.849100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.849100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.484391 (E_RNA)
where:
Base-Base interactions energy: -818.991
where: short stacking energy: -336.366
Base-Backbone interact. energy: -0.376
local terms energy: -338.117103
where:
bonds (distance) C4'-P energy: -57.521
bonds (distance) P-C4' energy: -62.002
flat angles C4'-P-C4' energy: -72.752
flat angles P-C4'-P energy: -49.125
tors. eta vs tors. theta energy: -96.717
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 463
Temperature: 1.200000
Total energy: -1095.131044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.131044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.199670 (E_RNA)
where:
Base-Base interactions energy: -791.600
where: short stacking energy: -299.140
Base-Backbone interact. energy: -0.958
local terms energy: -303.642112
where:
bonds (distance) C4'-P energy: -53.802
bonds (distance) P-C4' energy: -61.479
flat angles C4'-P-C4' energy: -61.915
flat angles P-C4'-P energy: -40.202
tors. eta vs tors. theta energy: -86.244
Dist. restrs. and SS energy: 1.069 (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: 10
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -1088.391472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.391472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.585231 (E_RNA)
where:
Base-Base interactions energy: -792.663
where: short stacking energy: -324.415
Base-Backbone interact. energy: -1.300
local terms energy: -296.622400
where:
bonds (distance) C4'-P energy: -56.340
bonds (distance) P-C4' energy: -37.519
flat angles C4'-P-C4' energy: -71.464
flat angles P-C4'-P energy: -39.086
tors. eta vs tors. theta energy: -92.213
Dist. restrs. and SS energy: 2.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 463
Temperature: 1.300000
Total energy: -1022.353131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.353131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.352321 (E_RNA)
where:
Base-Base interactions energy: -750.840
where: short stacking energy: -285.483
Base-Backbone interact. energy: -0.136
local terms energy: -273.376023
where:
bonds (distance) C4'-P energy: -36.753
bonds (distance) P-C4' energy: -39.294
flat angles C4'-P-C4' energy: -57.276
flat angles P-C4'-P energy: -49.441
tors. eta vs tors. theta energy: -90.613
Dist. restrs. and SS energy: 1.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -925.644696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.644696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.198922 (E_RNA)
where:
Base-Base interactions energy: -676.882
where: short stacking energy: -241.536
Base-Backbone interact. energy: 2.226
local terms energy: -255.543068
where:
bonds (distance) C4'-P energy: -49.482
bonds (distance) P-C4' energy: -59.818
flat angles C4'-P-C4' energy: -50.736
flat angles P-C4'-P energy: -35.317
tors. eta vs tors. theta energy: -60.189
Dist. restrs. and SS energy: 4.554 (S_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: 464
Temperature: 0.900000
Total energy: -1308.062908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.062908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.265306 (E_RNA)
where:
Base-Base interactions energy: -930.229
where: short stacking energy: -394.381
Base-Backbone interact. energy: -2.719
local terms energy: -376.317025
where:
bonds (distance) C4'-P energy: -58.447
bonds (distance) P-C4' energy: -67.861
flat angles C4'-P-C4' energy: -74.004
flat angles P-C4'-P energy: -53.828
tors. eta vs tors. theta energy: -122.177
Dist. restrs. and SS energy: 1.202 (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: 7
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -1304.210499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.210499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.837946 (E_RNA)
where:
Base-Base interactions energy: -914.204
where: short stacking energy: -386.112
Base-Backbone interact. energy: -1.670
local terms energy: -388.963871
where:
bonds (distance) C4'-P energy: -75.099
bonds (distance) P-C4' energy: -64.440
flat angles C4'-P-C4' energy: -79.277
flat angles P-C4'-P energy: -51.866
tors. eta vs tors. theta energy: -118.282
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: 3, replica: 6
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -1262.081888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.081888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.382607 (E_RNA)
where:
Base-Base interactions energy: -895.044
where: short stacking energy: -353.330
Base-Backbone interact. energy: -1.166
local terms energy: -366.172018
where:
bonds (distance) C4'-P energy: -66.364
bonds (distance) P-C4' energy: -60.249
flat angles C4'-P-C4' energy: -75.516
flat angles P-C4'-P energy: -53.209
tors. eta vs tors. theta energy: -110.834
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: 4, replica: 4
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -1264.553576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.553576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.254680 (E_RNA)
where:
Base-Base interactions energy: -895.306
where: short stacking energy: -371.962
Base-Backbone interact. energy: -0.673
local terms energy: -369.276210
where:
bonds (distance) C4'-P energy: -61.915
bonds (distance) P-C4' energy: -67.969
flat angles C4'-P-C4' energy: -75.940
flat angles P-C4'-P energy: -51.097
tors. eta vs tors. theta energy: -112.355
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 464
Temperature: 1.100000
Total energy: -1170.218988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.218988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.112219 (E_RNA)
where:
Base-Base interactions energy: -815.337
where: short stacking energy: -330.903
Base-Backbone interact. energy: 2.112
local terms energy: -357.887418
where:
bonds (distance) C4'-P energy: -68.940
bonds (distance) P-C4' energy: -66.682
flat angles C4'-P-C4' energy: -70.133
flat angles P-C4'-P energy: -45.603
tors. eta vs tors. theta energy: -106.529
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -1138.360767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.360767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.134458 (E_RNA)
where:
Base-Base interactions energy: -818.542
where: short stacking energy: -319.127
Base-Backbone interact. energy: -0.554
local terms energy: -321.038626
where:
bonds (distance) C4'-P energy: -54.672
bonds (distance) P-C4' energy: -56.049
flat angles C4'-P-C4' energy: -65.279
flat angles P-C4'-P energy: -44.988
tors. eta vs tors. theta energy: -100.051
Dist. restrs. and SS energy: 1.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 464
Temperature: 1.200000
Total energy: -1085.393420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.393420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.737804 (E_RNA)
where:
Base-Base interactions energy: -775.853
where: short stacking energy: -321.667
Base-Backbone interact. energy: 0.786
local terms energy: -311.670897
where:
bonds (distance) C4'-P energy: -56.211
bonds (distance) P-C4' energy: -55.858
flat angles C4'-P-C4' energy: -73.583
flat angles P-C4'-P energy: -41.913
tors. eta vs tors. theta energy: -84.106
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: 5
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -1091.613144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.613144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.751624 (E_RNA)
where:
Base-Base interactions energy: -780.522
where: short stacking energy: -308.890
Base-Backbone interact. energy: -1.187
local terms energy: -312.042407
where:
bonds (distance) C4'-P energy: -64.632
bonds (distance) P-C4' energy: -48.723
flat angles C4'-P-C4' energy: -63.564
flat angles P-C4'-P energy: -43.007
tors. eta vs tors. theta energy: -92.117
Dist. restrs. and SS energy: 2.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -1010.064221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.064221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.993491 (E_RNA)
where:
Base-Base interactions energy: -723.131
where: short stacking energy: -280.747
Base-Backbone interact. energy: -0.918
local terms energy: -287.943984
where:
bonds (distance) C4'-P energy: -46.679
bonds (distance) P-C4' energy: -47.466
flat angles C4'-P-C4' energy: -71.575
flat angles P-C4'-P energy: -39.247
tors. eta vs tors. theta energy: -82.977
Dist. restrs. and SS energy: 1.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -954.330949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.330949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.480886 (E_RNA)
where:
Base-Base interactions energy: -679.399
where: short stacking energy: -257.880
Base-Backbone interact. energy: -0.387
local terms energy: -280.695482
where:
bonds (distance) C4'-P energy: -60.106
bonds (distance) P-C4' energy: -53.548
flat angles C4'-P-C4' energy: -56.775
flat angles P-C4'-P energy: -45.233
tors. eta vs tors. theta energy: -65.033
Dist. restrs. and SS energy: 6.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -1287.518700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.518700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.502897 (E_RNA)
where:
Base-Base interactions energy: -906.562
where: short stacking energy: -385.574
Base-Backbone interact. energy: -0.246
local terms energy: -381.695200
where:
bonds (distance) C4'-P energy: -64.069
bonds (distance) P-C4' energy: -68.417
flat angles C4'-P-C4' energy: -79.411
flat angles P-C4'-P energy: -57.457
tors. eta vs tors. theta energy: -112.340
Dist. restrs. and SS energy: 0.984 (S_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: 465
Temperature: 0.950000
Total energy: -1267.482643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.482643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.335633 (E_RNA)
where:
Base-Base interactions energy: -888.386
where: short stacking energy: -371.257
Base-Backbone interact. energy: -1.220
local terms energy: -379.004558
where:
bonds (distance) C4'-P energy: -68.969
bonds (distance) P-C4' energy: -68.473
flat angles C4'-P-C4' energy: -72.561
flat angles P-C4'-P energy: -53.028
tors. eta vs tors. theta energy: -115.974
Dist. restrs. and SS energy: 0.853 (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: 6
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -1250.443456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.443456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.933628 (E_RNA)
where:
Base-Base interactions energy: -878.909
where: short stacking energy: -355.820
Base-Backbone interact. energy: -1.412
local terms energy: -370.613030
where:
bonds (distance) C4'-P energy: -65.706
bonds (distance) P-C4' energy: -66.738
flat angles C4'-P-C4' energy: -70.190
flat angles P-C4'-P energy: -61.152
tors. eta vs tors. theta energy: -106.826
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: 4
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -1253.297983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.297983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.866360 (E_RNA)
where:
Base-Base interactions energy: -875.662
where: short stacking energy: -355.984
Base-Backbone interact. energy: 0.774
local terms energy: -378.978370
where:
bonds (distance) C4'-P energy: -59.642
bonds (distance) P-C4' energy: -67.667
flat angles C4'-P-C4' energy: -76.754
flat angles P-C4'-P energy: -60.057
tors. eta vs tors. theta energy: -114.858
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: 5, replica: 8
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -1174.434025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.434025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.423196 (E_RNA)
where:
Base-Base interactions energy: -849.700
where: short stacking energy: -342.667
Base-Backbone interact. energy: 6.475
local terms energy: -332.198031
where:
bonds (distance) C4'-P energy: -49.566
bonds (distance) P-C4' energy: -63.850
flat angles C4'-P-C4' energy: -67.819
flat angles P-C4'-P energy: -47.263
tors. eta vs tors. theta energy: -103.700
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: 6, replica: 9
=====================================
Write number: 465
Temperature: 1.150000
Total energy: -1114.986159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.986159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.463132 (E_RNA)
where:
Base-Base interactions energy: -784.742
where: short stacking energy: -313.823
Base-Backbone interact. energy: -2.344
local terms energy: -329.376246
where:
bonds (distance) C4'-P energy: -55.603
bonds (distance) P-C4' energy: -52.576
flat angles C4'-P-C4' energy: -67.236
flat angles P-C4'-P energy: -59.934
tors. eta vs tors. theta energy: -94.028
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: 7, replica: 10
=====================================
Write number: 465
Temperature: 1.200000
Total energy: -1115.255016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.255016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.092672 (E_RNA)
where:
Base-Base interactions energy: -794.396
where: short stacking energy: -319.227
Base-Backbone interact. energy: -2.047
local terms energy: -320.648863
where:
bonds (distance) C4'-P energy: -50.841
bonds (distance) P-C4' energy: -72.378
flat angles C4'-P-C4' energy: -65.836
flat angles P-C4'-P energy: -51.668
tors. eta vs tors. theta energy: -79.925
Dist. restrs. and SS energy: 1.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -1089.270449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.270449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.939790 (E_RNA)
where:
Base-Base interactions energy: -780.342
where: short stacking energy: -311.728
Base-Backbone interact. energy: -1.158
local terms energy: -310.439839
where:
bonds (distance) C4'-P energy: -53.321
bonds (distance) P-C4' energy: -56.857
flat angles C4'-P-C4' energy: -69.412
flat angles P-C4'-P energy: -41.356
tors. eta vs tors. theta energy: -89.495
Dist. restrs. and SS energy: 2.669 (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: 1
=====================================
Write number: 465
Temperature: 1.300000
Total energy: -994.765791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.765791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.032651 (E_RNA)
where:
Base-Base interactions energy: -701.980
where: short stacking energy: -273.887
Base-Backbone interact. energy: 2.299
local terms energy: -296.351463
where:
bonds (distance) C4'-P energy: -61.729
bonds (distance) P-C4' energy: -53.528
flat angles C4'-P-C4' energy: -63.960
flat angles P-C4'-P energy: -37.103
tors. eta vs tors. theta energy: -80.031
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: 10, replica: 3
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -904.861341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.861341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.318021 (E_RNA)
where:
Base-Base interactions energy: -664.898
where: short stacking energy: -254.673
Base-Backbone interact. energy: -1.997
local terms energy: -246.423087
where:
bonds (distance) C4'-P energy: -47.383
bonds (distance) P-C4' energy: -48.071
flat angles C4'-P-C4' energy: -57.386
flat angles P-C4'-P energy: -32.564
tors. eta vs tors. theta energy: -61.020
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: 1, replica: 7
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -1310.686035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.686035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.244177 (E_RNA)
where:
Base-Base interactions energy: -932.123
where: short stacking energy: -381.262
Base-Backbone interact. energy: 0.676
local terms energy: -380.797193
where:
bonds (distance) C4'-P energy: -61.174
bonds (distance) P-C4' energy: -68.119
flat angles C4'-P-C4' energy: -81.757
flat angles P-C4'-P energy: -49.850
tors. eta vs tors. theta energy: -119.896
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: 2, replica: 2
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -1276.400571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.400571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.811856 (E_RNA)
where:
Base-Base interactions energy: -905.316
where: short stacking energy: -372.792
Base-Backbone interact. energy: -0.077
local terms energy: -372.419015
where:
bonds (distance) C4'-P energy: -67.398
bonds (distance) P-C4' energy: -62.341
flat angles C4'-P-C4' energy: -72.158
flat angles P-C4'-P energy: -56.357
tors. eta vs tors. theta energy: -114.165
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: 3, replica: 6
=====================================
Write number: 466
Temperature: 1.000000
Total energy: -1262.719376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.719376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.871065 (E_RNA)
where:
Base-Base interactions energy: -886.439
where: short stacking energy: -375.946
Base-Backbone interact. energy: -1.310
local terms energy: -376.122020
where:
bonds (distance) C4'-P energy: -68.582
bonds (distance) P-C4' energy: -68.200
flat angles C4'-P-C4' energy: -69.368
flat angles P-C4'-P energy: -54.905
tors. eta vs tors. theta energy: -115.067
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: 4, replica: 4
=====================================
Write number: 466
Temperature: 1.050000
Total energy: -1218.106033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.106033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.858172 (E_RNA)
where:
Base-Base interactions energy: -864.312
where: short stacking energy: -352.348
Base-Backbone interact. energy: -0.390
local terms energy: -354.156063
where:
bonds (distance) C4'-P energy: -55.846
bonds (distance) P-C4' energy: -70.999
flat angles C4'-P-C4' energy: -66.257
flat angles P-C4'-P energy: -52.271
tors. eta vs tors. theta energy: -108.783
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -1178.980764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.980764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.071068 (E_RNA)
where:
Base-Base interactions energy: -845.589
where: short stacking energy: -345.117
Base-Backbone interact. energy: 0.360
local terms energy: -334.841375
where:
bonds (distance) C4'-P energy: -46.349
bonds (distance) P-C4' energy: -58.390
flat angles C4'-P-C4' energy: -73.677
flat angles P-C4'-P energy: -48.298
tors. eta vs tors. theta energy: -108.128
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: 6, replica: 9
=====================================
Write number: 466
Temperature: 1.150000
Total energy: -1142.933010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.933010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.500867 (E_RNA)
where:
Base-Base interactions energy: -807.357
where: short stacking energy: -335.429
Base-Backbone interact. energy: -0.043
local terms energy: -337.100137
where:
bonds (distance) C4'-P energy: -63.998
bonds (distance) P-C4' energy: -71.803
flat angles C4'-P-C4' energy: -61.483
flat angles P-C4'-P energy: -42.760
tors. eta vs tors. theta energy: -97.056
Dist. restrs. and SS energy: 1.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 466
Temperature: 1.200000
Total energy: -1117.615659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.615659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.957528 (E_RNA)
where:
Base-Base interactions energy: -806.854
where: short stacking energy: -330.431
Base-Backbone interact. energy: -1.454
local terms energy: -310.649764
where:
bonds (distance) C4'-P energy: -51.902
bonds (distance) P-C4' energy: -52.905
flat angles C4'-P-C4' energy: -65.262
flat angles P-C4'-P energy: -45.006
tors. eta vs tors. theta energy: -95.575
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: 8, replica: 10
=====================================
Write number: 466
Temperature: 1.250000
Total energy: -1074.653132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.653132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.925945 (E_RNA)
where:
Base-Base interactions energy: -772.763
where: short stacking energy: -307.484
Base-Backbone interact. energy: -0.156
local terms energy: -303.006644
where:
bonds (distance) C4'-P energy: -61.291
bonds (distance) P-C4' energy: -52.815
flat angles C4'-P-C4' energy: -60.096
flat angles P-C4'-P energy: -41.017
tors. eta vs tors. theta energy: -87.788
Dist. restrs. and SS energy: 1.273 (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: 1
=====================================
Write number: 466
Temperature: 1.300000
Total energy: -1020.601996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.601996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.018052 (E_RNA)
where:
Base-Base interactions energy: -743.703
where: short stacking energy: -304.741
Base-Backbone interact. energy: -0.662
local terms energy: -277.653026
where:
bonds (distance) C4'-P energy: -35.651
bonds (distance) P-C4' energy: -60.582
flat angles C4'-P-C4' energy: -70.720
flat angles P-C4'-P energy: -25.651
tors. eta vs tors. theta energy: -85.049
Dist. restrs. and SS energy: 1.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -957.677210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.677210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.067259 (E_RNA)
where:
Base-Base interactions energy: -701.876
where: short stacking energy: -279.897
Base-Backbone interact. energy: -0.876
local terms energy: -262.332753
where:
bonds (distance) C4'-P energy: -53.890
bonds (distance) P-C4' energy: -38.870
flat angles C4'-P-C4' energy: -69.706
flat angles P-C4'-P energy: -29.082
tors. eta vs tors. theta energy: -70.784
Dist. restrs. and SS energy: 7.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -1296.762004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.762004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.027324 (E_RNA)
where:
Base-Base interactions energy: -916.415
where: short stacking energy: -373.770
Base-Backbone interact. energy: -0.486
local terms energy: -381.126173
where:
bonds (distance) C4'-P energy: -67.149
bonds (distance) P-C4' energy: -62.702
flat angles C4'-P-C4' energy: -76.738
flat angles P-C4'-P energy: -58.982
tors. eta vs tors. theta energy: -115.555
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: 2, replica: 2
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -1270.491138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.491138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.310184 (E_RNA)
where:
Base-Base interactions energy: -906.048
where: short stacking energy: -376.901
Base-Backbone interact. energy: -1.188
local terms energy: -364.074170
where:
bonds (distance) C4'-P energy: -70.798
bonds (distance) P-C4' energy: -55.922
flat angles C4'-P-C4' energy: -73.615
flat angles P-C4'-P energy: -54.457
tors. eta vs tors. theta energy: -109.282
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: 6
=====================================
Write number: 467
Temperature: 1.000000
Total energy: -1255.754580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.754580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.648860 (E_RNA)
where:
Base-Base interactions energy: -887.566
where: short stacking energy: -346.386
Base-Backbone interact. energy: 2.228
local terms energy: -371.310883
where:
bonds (distance) C4'-P energy: -70.615
bonds (distance) P-C4' energy: -65.274
flat angles C4'-P-C4' energy: -67.647
flat angles P-C4'-P energy: -58.209
tors. eta vs tors. theta energy: -109.565
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: 4, replica: 4
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -1214.353323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.353323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.554073 (E_RNA)
where:
Base-Base interactions energy: -866.997
where: short stacking energy: -358.128
Base-Backbone interact. energy: 0.688
local terms energy: -349.245687
where:
bonds (distance) C4'-P energy: -64.290
bonds (distance) P-C4' energy: -54.865
flat angles C4'-P-C4' energy: -72.375
flat angles P-C4'-P energy: -46.613
tors. eta vs tors. theta energy: -111.102
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: 5, replica: 8
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -1165.669394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.669394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.733107 (E_RNA)
where:
Base-Base interactions energy: -838.124
where: short stacking energy: -335.081
Base-Backbone interact. energy: -0.286
local terms energy: -328.323325
where:
bonds (distance) C4'-P energy: -55.195
bonds (distance) P-C4' energy: -46.585
flat angles C4'-P-C4' energy: -72.413
flat angles P-C4'-P energy: -50.935
tors. eta vs tors. theta energy: -103.195
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: 6, replica: 5
=====================================
Write number: 467
Temperature: 1.150000
Total energy: -1170.430561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.430561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.780210 (E_RNA)
where:
Base-Base interactions energy: -834.218
where: short stacking energy: -337.050
Base-Backbone interact. energy: 0.848
local terms energy: -338.409732
where:
bonds (distance) C4'-P energy: -57.785
bonds (distance) P-C4' energy: -71.838
flat angles C4'-P-C4' energy: -61.633
flat angles P-C4'-P energy: -45.349
tors. eta vs tors. theta energy: -101.805
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: 7, replica: 9
=====================================
Write number: 467
Temperature: 1.200000
Total energy: -1098.235880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.235880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.417832 (E_RNA)
where:
Base-Base interactions energy: -804.046
where: short stacking energy: -314.849
Base-Backbone interact. energy: 0.478
local terms energy: -295.850419
where:
bonds (distance) C4'-P energy: -58.294
bonds (distance) P-C4' energy: -52.621
flat angles C4'-P-C4' energy: -64.196
flat angles P-C4'-P energy: -36.911
tors. eta vs tors. theta energy: -83.829
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: 10
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -1064.516823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.516823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.271468 (E_RNA)
where:
Base-Base interactions energy: -778.596
where: short stacking energy: -303.397
Base-Backbone interact. energy: -0.430
local terms energy: -287.245056
where:
bonds (distance) C4'-P energy: -50.464
bonds (distance) P-C4' energy: -58.493
flat angles C4'-P-C4' energy: -52.473
flat angles P-C4'-P energy: -37.588
tors. eta vs tors. theta energy: -88.227
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: 1
=====================================
Write number: 467
Temperature: 1.300000
Total energy: -1000.547178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.547178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.021717 (E_RNA)
where:
Base-Base interactions energy: -707.489
where: short stacking energy: -296.458
Base-Backbone interact. energy: -0.431
local terms energy: -297.101564
where:
bonds (distance) C4'-P energy: -56.186
bonds (distance) P-C4' energy: -54.291
flat angles C4'-P-C4' energy: -63.766
flat angles P-C4'-P energy: -43.716
tors. eta vs tors. theta energy: -79.143
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: 10, replica: 3
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -946.178447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.178447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.305819 (E_RNA)
where:
Base-Base interactions energy: -689.730
where: short stacking energy: -258.284
Base-Backbone interact. energy: -1.136
local terms energy: -267.792276
where:
bonds (distance) C4'-P energy: -47.498
bonds (distance) P-C4' energy: -37.545
flat angles C4'-P-C4' energy: -69.973
flat angles P-C4'-P energy: -41.447
tors. eta vs tors. theta energy: -71.330
Dist. restrs. and SS energy: 7.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.352 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -1313.227562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.227562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.268470 (E_RNA)
where:
Base-Base interactions energy: -921.802
where: short stacking energy: -388.207
Base-Backbone interact. energy: -0.657
local terms energy: -391.809459
where:
bonds (distance) C4'-P energy: -67.766
bonds (distance) P-C4' energy: -73.987
flat angles C4'-P-C4' energy: -81.996
flat angles P-C4'-P energy: -54.757
tors. eta vs tors. theta energy: -113.303
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: 2, replica: 2
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -1269.221225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.221225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.812963 (E_RNA)
where:
Base-Base interactions energy: -906.612
where: short stacking energy: -371.866
Base-Backbone interact. energy: -0.405
local terms energy: -362.795679
where:
bonds (distance) C4'-P energy: -64.591
bonds (distance) P-C4' energy: -64.597
flat angles C4'-P-C4' energy: -73.294
flat angles P-C4'-P energy: -50.153
tors. eta vs tors. theta energy: -110.161
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: 3, replica: 4
=====================================
Write number: 468
Temperature: 1.000000
Total energy: -1254.479589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.479589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.024981 (E_RNA)
where:
Base-Base interactions energy: -881.378
where: short stacking energy: -365.539
Base-Backbone interact. energy: -1.465
local terms energy: -372.181771
where:
bonds (distance) C4'-P energy: -57.170
bonds (distance) P-C4' energy: -74.410
flat angles C4'-P-C4' energy: -74.159
flat angles P-C4'-P energy: -50.891
tors. eta vs tors. theta energy: -115.552
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: 4, replica: 6
=====================================
Write number: 468
Temperature: 1.050000
Total energy: -1231.908748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.908748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.538728 (E_RNA)
where:
Base-Base interactions energy: -887.039
where: short stacking energy: -371.831
Base-Backbone interact. energy: 0.816
local terms energy: -346.315937
where:
bonds (distance) C4'-P energy: -60.862
bonds (distance) P-C4' energy: -47.951
flat angles C4'-P-C4' energy: -77.228
flat angles P-C4'-P energy: -52.441
tors. eta vs tors. theta energy: -107.834
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: 5, replica: 5
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -1205.398884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.398884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.045251 (E_RNA)
where:
Base-Base interactions energy: -855.861
where: short stacking energy: -350.482
Base-Backbone interact. energy: -0.594
local terms energy: -349.589994
where:
bonds (distance) C4'-P energy: -55.741
bonds (distance) P-C4' energy: -59.067
flat angles C4'-P-C4' energy: -78.529
flat angles P-C4'-P energy: -52.925
tors. eta vs tors. theta energy: -103.329
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: 6, replica: 8
=====================================
Write number: 468
Temperature: 1.150000
Total energy: -1173.733304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.733304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.623783 (E_RNA)
where:
Base-Base interactions energy: -832.823
where: short stacking energy: -334.776
Base-Backbone interact. energy: -0.438
local terms energy: -341.362564
where:
bonds (distance) C4'-P energy: -56.425
bonds (distance) P-C4' energy: -68.869
flat angles C4'-P-C4' energy: -72.011
flat angles P-C4'-P energy: -43.266
tors. eta vs tors. theta energy: -100.791
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: 7, replica: 10
=====================================
Write number: 468
Temperature: 1.200000
Total energy: -1105.720275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.720275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.165393 (E_RNA)
where:
Base-Base interactions energy: -792.163
where: short stacking energy: -321.098
Base-Backbone interact. energy: 0.108
local terms energy: -315.110895
where:
bonds (distance) C4'-P energy: -50.532
bonds (distance) P-C4' energy: -57.329
flat angles C4'-P-C4' energy: -70.307
flat angles P-C4'-P energy: -45.155
tors. eta vs tors. theta energy: -91.787
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: 8, replica: 9
=====================================
Write number: 468
Temperature: 1.250000
Total energy: -1071.459889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.459889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.315941 (E_RNA)
where:
Base-Base interactions energy: -762.917
where: short stacking energy: -289.097
Base-Backbone interact. energy: -0.992
local terms energy: -308.407238
where:
bonds (distance) C4'-P energy: -61.413
bonds (distance) P-C4' energy: -58.050
flat angles C4'-P-C4' energy: -64.741
flat angles P-C4'-P energy: -47.858
tors. eta vs tors. theta energy: -76.346
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -973.667760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.667760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.148190 (E_RNA)
where:
Base-Base interactions energy: -716.942
where: short stacking energy: -283.307
Base-Backbone interact. energy: -1.001
local terms energy: -262.205637
where:
bonds (distance) C4'-P energy: -42.990
bonds (distance) P-C4' energy: -55.031
flat angles C4'-P-C4' energy: -53.680
flat angles P-C4'-P energy: -35.070
tors. eta vs tors. theta energy: -75.435
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: 3
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -931.240509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.240509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.379326 (E_RNA)
where:
Base-Base interactions energy: -681.088
where: short stacking energy: -267.496
Base-Backbone interact. energy: 1.311
local terms energy: -260.602402
where:
bonds (distance) C4'-P energy: -33.754
bonds (distance) P-C4' energy: -56.324
flat angles C4'-P-C4' energy: -68.692
flat angles P-C4'-P energy: -29.317
tors. eta vs tors. theta energy: -72.515
Dist. restrs. and SS energy: 9.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -1298.039861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.039861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.955119 (E_RNA)
where:
Base-Base interactions energy: -904.365
where: short stacking energy: -368.261
Base-Backbone interact. energy: -0.821
local terms energy: -393.769021
where:
bonds (distance) C4'-P energy: -68.798
bonds (distance) P-C4' energy: -74.522
flat angles C4'-P-C4' energy: -78.793
flat angles P-C4'-P energy: -56.376
tors. eta vs tors. theta energy: -115.279
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: 2, replica: 2
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -1266.262761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.262761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.969656 (E_RNA)
where:
Base-Base interactions energy: -888.174
where: short stacking energy: -372.587
Base-Backbone interact. energy: -0.418
local terms energy: -378.377273
where:
bonds (distance) C4'-P energy: -67.632
bonds (distance) P-C4' energy: -62.282
flat angles C4'-P-C4' energy: -79.257
flat angles P-C4'-P energy: -54.374
tors. eta vs tors. theta energy: -114.832
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: 3, replica: 4
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -1254.274323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.274323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.077319 (E_RNA)
where:
Base-Base interactions energy: -884.594
where: short stacking energy: -368.525
Base-Backbone interact. energy: -0.814
local terms energy: -369.669863
where:
bonds (distance) C4'-P energy: -55.397
bonds (distance) P-C4' energy: -55.597
flat angles C4'-P-C4' energy: -80.608
flat angles P-C4'-P energy: -61.533
tors. eta vs tors. theta energy: -116.536
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: 4, replica: 5
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -1229.578991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.578991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.154754 (E_RNA)
where:
Base-Base interactions energy: -866.849
where: short stacking energy: -352.343
Base-Backbone interact. energy: -1.405
local terms energy: -361.900360
where:
bonds (distance) C4'-P energy: -69.245
bonds (distance) P-C4' energy: -64.420
flat angles C4'-P-C4' energy: -72.108
flat angles P-C4'-P energy: -46.788
tors. eta vs tors. theta energy: -109.339
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: 5, replica: 6
=====================================
Write number: 469
Temperature: 1.100000
Total energy: -1218.799655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.799655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.578693 (E_RNA)
where:
Base-Base interactions energy: -862.014
where: short stacking energy: -358.887
Base-Backbone interact. energy: -0.257
local terms energy: -357.308200
where:
bonds (distance) C4'-P energy: -67.748
bonds (distance) P-C4' energy: -53.691
flat angles C4'-P-C4' energy: -75.978
flat angles P-C4'-P energy: -52.078
tors. eta vs tors. theta energy: -107.814
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: 6, replica: 10
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -1150.345003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.345003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.316678 (E_RNA)
where:
Base-Base interactions energy: -819.490
where: short stacking energy: -317.359
Base-Backbone interact. energy: 0.684
local terms energy: -332.510404
where:
bonds (distance) C4'-P energy: -59.032
bonds (distance) P-C4' energy: -61.419
flat angles C4'-P-C4' energy: -68.378
flat angles P-C4'-P energy: -50.771
tors. eta vs tors. theta energy: -92.910
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: 7, replica: 8
=====================================
Write number: 469
Temperature: 1.200000
Total energy: -1122.744431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.744431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.499098 (E_RNA)
where:
Base-Base interactions energy: -806.636
where: short stacking energy: -329.446
Base-Backbone interact. energy: -0.678
local terms energy: -318.185120
where:
bonds (distance) C4'-P energy: -58.796
bonds (distance) P-C4' energy: -52.548
flat angles C4'-P-C4' energy: -68.501
flat angles P-C4'-P energy: -38.700
tors. eta vs tors. theta energy: -99.639
Dist. restrs. and SS energy: 2.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 469
Temperature: 1.250000
Total energy: -1031.610669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.610669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.505860 (E_RNA)
where:
Base-Base interactions energy: -735.293
where: short stacking energy: -293.569
Base-Backbone interact. energy: -1.823
local terms energy: -298.389269
where:
bonds (distance) C4'-P energy: -53.575
bonds (distance) P-C4' energy: -53.453
flat angles C4'-P-C4' energy: -63.995
flat angles P-C4'-P energy: -43.058
tors. eta vs tors. theta energy: -84.309
Dist. restrs. and SS energy: 3.895 (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: 9
=====================================
Write number: 469
Temperature: 1.300000
Total energy: -1024.114856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.114856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.134263 (E_RNA)
where:
Base-Base interactions energy: -754.460
where: short stacking energy: -286.158
Base-Backbone interact. energy: -0.146
local terms energy: -271.528138
where:
bonds (distance) C4'-P energy: -40.013
bonds (distance) P-C4' energy: -46.493
flat angles C4'-P-C4' energy: -69.226
flat angles P-C4'-P energy: -43.826
tors. eta vs tors. theta energy: -71.969
Dist. restrs. and SS energy: 2.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -948.392720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.392720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.757857 (E_RNA)
where:
Base-Base interactions energy: -684.969
where: short stacking energy: -268.052
Base-Backbone interact. energy: -0.579
local terms energy: -266.210052
where:
bonds (distance) C4'-P energy: -35.344
bonds (distance) P-C4' energy: -57.220
flat angles C4'-P-C4' energy: -63.583
flat angles P-C4'-P energy: -41.697
tors. eta vs tors. theta energy: -68.366
Dist. restrs. and SS energy: 3.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -1306.577774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.577774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.633298 (E_RNA)
where:
Base-Base interactions energy: -916.720
where: short stacking energy: -385.887
Base-Backbone interact. energy: -0.714
local terms energy: -390.199087
where:
bonds (distance) C4'-P energy: -73.895
bonds (distance) P-C4' energy: -62.922
flat angles C4'-P-C4' energy: -81.948
flat angles P-C4'-P energy: -53.498
tors. eta vs tors. theta energy: -117.935
Dist. restrs. and SS energy: 1.056 (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: 2
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -1282.973965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.973965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.746629 (E_RNA)
where:
Base-Base interactions energy: -908.090
where: short stacking energy: -380.754
Base-Backbone interact. energy: -0.404
local terms energy: -375.252291
where:
bonds (distance) C4'-P energy: -63.212
bonds (distance) P-C4' energy: -64.296
flat angles C4'-P-C4' energy: -71.237
flat angles P-C4'-P energy: -60.357
tors. eta vs tors. theta energy: -116.150
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 470
Temperature: 1.000000
Total energy: -1256.689491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.689491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.392021 (E_RNA)
where:
Base-Base interactions energy: -903.162
where: short stacking energy: -365.530
Base-Backbone interact. energy: -1.171
local terms energy: -353.059130
where:
bonds (distance) C4'-P energy: -53.701
bonds (distance) P-C4' energy: -61.904
flat angles C4'-P-C4' energy: -81.337
flat angles P-C4'-P energy: -48.641
tors. eta vs tors. theta energy: -107.476
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -1234.091100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.091100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.604498 (E_RNA)
where:
Base-Base interactions energy: -873.265
where: short stacking energy: -359.861
Base-Backbone interact. energy: 0.753
local terms energy: -363.091894
where:
bonds (distance) C4'-P energy: -56.360
bonds (distance) P-C4' energy: -75.186
flat angles C4'-P-C4' energy: -73.193
flat angles P-C4'-P energy: -48.629
tors. eta vs tors. theta energy: -109.724
Dist. restrs. and SS energy: 1.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -1209.603564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.603564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.809764 (E_RNA)
where:
Base-Base interactions energy: -862.516
where: short stacking energy: -353.510
Base-Backbone interact. energy: -0.518
local terms energy: -348.775533
where:
bonds (distance) C4'-P energy: -52.501
bonds (distance) P-C4' energy: -66.886
flat angles C4'-P-C4' energy: -72.037
flat angles P-C4'-P energy: -56.490
tors. eta vs tors. theta energy: -100.862
Dist. restrs. and SS energy: 2.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 470
Temperature: 1.150000
Total energy: -1202.066592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.066592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.694627 (E_RNA)
where:
Base-Base interactions energy: -853.985
where: short stacking energy: -340.680
Base-Backbone interact. energy: -0.725
local terms energy: -348.985032
where:
bonds (distance) C4'-P energy: -51.813
bonds (distance) P-C4' energy: -67.967
flat angles C4'-P-C4' energy: -71.221
flat angles P-C4'-P energy: -50.848
tors. eta vs tors. theta energy: -107.136
Dist. restrs. and SS energy: 1.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -1096.316657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.316657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.849119 (E_RNA)
where:
Base-Base interactions energy: -782.293
where: short stacking energy: -323.253
Base-Backbone interact. energy: -1.263
local terms energy: -315.293158
where:
bonds (distance) C4'-P energy: -58.229
bonds (distance) P-C4' energy: -59.261
flat angles C4'-P-C4' energy: -68.081
flat angles P-C4'-P energy: -39.434
tors. eta vs tors. theta energy: -90.289
Dist. restrs. and SS energy: 2.532 (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: 1
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -1030.193723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.193723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.170900 (E_RNA)
where:
Base-Base interactions energy: -745.563
where: short stacking energy: -289.908
Base-Backbone interact. energy: -0.757
local terms energy: -285.851077
where:
bonds (distance) C4'-P energy: -57.876
bonds (distance) P-C4' energy: -62.305
flat angles C4'-P-C4' energy: -51.873
flat angles P-C4'-P energy: -38.975
tors. eta vs tors. theta energy: -74.821
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: 9
=====================================
Write number: 470
Temperature: 1.300000
Total energy: -1052.732071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.732071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.143152 (E_RNA)
where:
Base-Base interactions energy: -754.009
where: short stacking energy: -297.815
Base-Backbone interact. energy: -0.368
local terms energy: -300.765381
where:
bonds (distance) C4'-P energy: -56.136
bonds (distance) P-C4' energy: -52.713
flat angles C4'-P-C4' energy: -65.091
flat angles P-C4'-P energy: -37.603
tors. eta vs tors. theta energy: -89.223
Dist. restrs. and SS energy: 2.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -917.317932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.317932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.979535 (E_RNA)
where:
Base-Base interactions energy: -681.317
where: short stacking energy: -259.279
Base-Backbone interact. energy: -1.503
local terms energy: -241.159242
where:
bonds (distance) C4'-P energy: -45.674
bonds (distance) P-C4' energy: -40.639
flat angles C4'-P-C4' energy: -63.493
flat angles P-C4'-P energy: -24.471
tors. eta vs tors. theta energy: -66.882
Dist. restrs. and SS energy: 6.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -1312.903975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.903975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.510166 (E_RNA)
where:
Base-Base interactions energy: -912.038
where: short stacking energy: -377.288
Base-Backbone interact. energy: -0.653
local terms energy: -400.819178
where:
bonds (distance) C4'-P energy: -77.125
bonds (distance) P-C4' energy: -66.489
flat angles C4'-P-C4' energy: -72.265
flat angles P-C4'-P energy: -62.969
tors. eta vs tors. theta energy: -121.971
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: 2, replica: 4
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -1278.913938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.913938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.787512 (E_RNA)
where:
Base-Base interactions energy: -908.437
where: short stacking energy: -376.702
Base-Backbone interact. energy: -0.413
local terms energy: -370.937936
where:
bonds (distance) C4'-P energy: -56.276
bonds (distance) P-C4' energy: -70.691
flat angles C4'-P-C4' energy: -70.528
flat angles P-C4'-P energy: -61.273
tors. eta vs tors. theta energy: -112.170
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -1249.556063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.556063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.013331 (E_RNA)
where:
Base-Base interactions energy: -888.173
where: short stacking energy: -370.236
Base-Backbone interact. energy: 1.401
local terms energy: -363.240722
where:
bonds (distance) C4'-P energy: -53.890
bonds (distance) P-C4' energy: -72.681
flat angles C4'-P-C4' energy: -72.773
flat angles P-C4'-P energy: -49.864
tors. eta vs tors. theta energy: -114.032
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: 4, replica: 5
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -1231.603512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.603512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.600889 (E_RNA)
where:
Base-Base interactions energy: -884.168
where: short stacking energy: -358.628
Base-Backbone interact. energy: -0.187
local terms energy: -348.245747
where:
bonds (distance) C4'-P energy: -46.270
bonds (distance) P-C4' energy: -61.991
flat angles C4'-P-C4' energy: -78.943
flat angles P-C4'-P energy: -48.809
tors. eta vs tors. theta energy: -112.233
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: 5, replica: 6
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -1229.575664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.575664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.721389 (E_RNA)
where:
Base-Base interactions energy: -886.241
where: short stacking energy: -366.404
Base-Backbone interact. energy: -0.367
local terms energy: -344.112956
where:
bonds (distance) C4'-P energy: -48.915
bonds (distance) P-C4' energy: -67.773
flat angles C4'-P-C4' energy: -69.081
flat angles P-C4'-P energy: -43.752
tors. eta vs tors. theta energy: -114.593
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: 6, replica: 10
=====================================
Write number: 471
Temperature: 1.150000
Total energy: -1165.194605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.194605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.365337 (E_RNA)
where:
Base-Base interactions energy: -841.632
where: short stacking energy: -343.996
Base-Backbone interact. energy: -0.183
local terms energy: -324.550567
where:
bonds (distance) C4'-P energy: -55.462
bonds (distance) P-C4' energy: -57.902
flat angles C4'-P-C4' energy: -68.194
flat angles P-C4'-P energy: -37.344
tors. eta vs tors. theta energy: -105.649
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: 7, replica: 8
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -1086.099026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.099026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.710666 (E_RNA)
where:
Base-Base interactions energy: -785.985
where: short stacking energy: -308.184
Base-Backbone interact. energy: -0.790
local terms energy: -301.935578
where:
bonds (distance) C4'-P energy: -54.477
bonds (distance) P-C4' energy: -49.805
flat angles C4'-P-C4' energy: -69.240
flat angles P-C4'-P energy: -39.559
tors. eta vs tors. theta energy: -88.855
Dist. restrs. and SS energy: 2.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 471
Temperature: 1.250000
Total energy: -1009.862641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.862641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.469533 (E_RNA)
where:
Base-Base interactions energy: -711.515
where: short stacking energy: -279.422
Base-Backbone interact. energy: -1.061
local terms energy: -301.893743
where:
bonds (distance) C4'-P energy: -45.475
bonds (distance) P-C4' energy: -69.166
flat angles C4'-P-C4' energy: -64.156
flat angles P-C4'-P energy: -41.234
tors. eta vs tors. theta energy: -81.863
Dist. restrs. and SS energy: 4.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 471
Temperature: 1.300000
Total energy: -1026.060497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.060497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.959554 (E_RNA)
where:
Base-Base interactions energy: -742.602
where: short stacking energy: -291.578
Base-Backbone interact. energy: -2.085
local terms energy: -282.273122
where:
bonds (distance) C4'-P energy: -35.853
bonds (distance) P-C4' energy: -55.440
flat angles C4'-P-C4' energy: -70.259
flat angles P-C4'-P energy: -41.562
tors. eta vs tors. theta energy: -79.159
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -927.377509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.377509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.915556 (E_RNA)
where:
Base-Base interactions energy: -659.015
where: short stacking energy: -261.418
Base-Backbone interact. energy: 1.030
local terms energy: -275.930545
where:
bonds (distance) C4'-P energy: -57.025
bonds (distance) P-C4' energy: -58.026
flat angles C4'-P-C4' energy: -56.327
flat angles P-C4'-P energy: -33.889
tors. eta vs tors. theta energy: -70.663
Dist. restrs. and SS energy: 6.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -1299.158897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.158897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.500935 (E_RNA)
where:
Base-Base interactions energy: -923.519
where: short stacking energy: -368.074
Base-Backbone interact. energy: -0.343
local terms energy: -376.638596
where:
bonds (distance) C4'-P energy: -62.034
bonds (distance) P-C4' energy: -67.352
flat angles C4'-P-C4' energy: -75.407
flat angles P-C4'-P energy: -53.966
tors. eta vs tors. theta energy: -117.880
Dist. restrs. and SS energy: 1.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -1293.239867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.239867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.171318 (E_RNA)
where:
Base-Base interactions energy: -917.194
where: short stacking energy: -380.605
Base-Backbone interact. energy: 0.761
local terms energy: -377.738774
where:
bonds (distance) C4'-P energy: -68.023
bonds (distance) P-C4' energy: -60.970
flat angles C4'-P-C4' energy: -77.623
flat angles P-C4'-P energy: -53.616
tors. eta vs tors. theta energy: -117.507
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: 3, replica: 2
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -1271.416041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.416041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.755953 (E_RNA)
where:
Base-Base interactions energy: -891.691
where: short stacking energy: -369.370
Base-Backbone interact. energy: -0.321
local terms energy: -380.332453
where:
bonds (distance) C4'-P energy: -69.496
bonds (distance) P-C4' energy: -59.808
flat angles C4'-P-C4' energy: -77.587
flat angles P-C4'-P energy: -55.821
tors. eta vs tors. theta energy: -117.621
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -1207.655441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.655441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.348818 (E_RNA)
where:
Base-Base interactions energy: -854.741
where: short stacking energy: -330.010
Base-Backbone interact. energy: -0.987
local terms energy: -352.621455
where:
bonds (distance) C4'-P energy: -58.846
bonds (distance) P-C4' energy: -62.807
flat angles C4'-P-C4' energy: -74.100
flat angles P-C4'-P energy: -50.894
tors. eta vs tors. theta energy: -105.975
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: 5, replica: 6
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -1197.176819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.176819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.878072 (E_RNA)
where:
Base-Base interactions energy: -841.017
where: short stacking energy: -337.954
Base-Backbone interact. energy: -0.201
local terms energy: -357.660247
where:
bonds (distance) C4'-P energy: -60.373
bonds (distance) P-C4' energy: -70.026
flat angles C4'-P-C4' energy: -70.692
flat angles P-C4'-P energy: -59.566
tors. eta vs tors. theta energy: -97.003
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: 6, replica: 10
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -1124.344637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.344637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.587529 (E_RNA)
where:
Base-Base interactions energy: -805.563
where: short stacking energy: -322.393
Base-Backbone interact. energy: 4.340
local terms energy: -328.363721
where:
bonds (distance) C4'-P energy: -61.131
bonds (distance) P-C4' energy: -65.669
flat angles C4'-P-C4' energy: -59.729
flat angles P-C4'-P energy: -40.507
tors. eta vs tors. theta energy: -101.328
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: 7, replica: 8
=====================================
Write number: 472
Temperature: 1.200000
Total energy: -1105.991880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.991880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.043031 (E_RNA)
where:
Base-Base interactions energy: -790.842
where: short stacking energy: -297.893
Base-Backbone interact. energy: -1.228
local terms energy: -314.972808
where:
bonds (distance) C4'-P energy: -51.627
bonds (distance) P-C4' energy: -62.150
flat angles C4'-P-C4' energy: -63.442
flat angles P-C4'-P energy: -49.845
tors. eta vs tors. theta energy: -87.910
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: 8, replica: 1
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -1027.154608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.154608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.610335 (E_RNA)
where:
Base-Base interactions energy: -731.281
where: short stacking energy: -281.682
Base-Backbone interact. energy: 1.659
local terms energy: -301.988862
where:
bonds (distance) C4'-P energy: -52.361
bonds (distance) P-C4' energy: -58.809
flat angles C4'-P-C4' energy: -69.617
flat angles P-C4'-P energy: -40.618
tors. eta vs tors. theta energy: -80.585
Dist. restrs. and SS energy: 4.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -1031.836453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.836453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.635402 (E_RNA)
where:
Base-Base interactions energy: -748.563
where: short stacking energy: -284.601
Base-Backbone interact. energy: -0.734
local terms energy: -288.338338
where:
bonds (distance) C4'-P energy: -39.565
bonds (distance) P-C4' energy: -50.224
flat angles C4'-P-C4' energy: -69.430
flat angles P-C4'-P energy: -39.635
tors. eta vs tors. theta energy: -89.484
Dist. restrs. and SS energy: 5.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -922.371569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.371569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.712836 (E_RNA)
where:
Base-Base interactions energy: -655.563
where: short stacking energy: -244.226
Base-Backbone interact. energy: 2.426
local terms energy: -274.576422
where:
bonds (distance) C4'-P energy: -65.521
bonds (distance) P-C4' energy: -50.784
flat angles C4'-P-C4' energy: -59.191
flat angles P-C4'-P energy: -34.673
tors. eta vs tors. theta energy: -64.407
Dist. restrs. and SS energy: 5.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -1295.017863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.017863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.091435 (E_RNA)
where:
Base-Base interactions energy: -916.752
where: short stacking energy: -383.502
Base-Backbone interact. energy: -0.203
local terms energy: -379.136505
where:
bonds (distance) C4'-P energy: -64.267
bonds (distance) P-C4' energy: -61.986
flat angles C4'-P-C4' energy: -81.499
flat angles P-C4'-P energy: -55.526
tors. eta vs tors. theta energy: -115.858
Dist. restrs. and SS energy: 1.074 (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: 7
=====================================
Write number: 473
Temperature: 0.950000
Total energy: -1287.090527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.090527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.715331 (E_RNA)
where:
Base-Base interactions energy: -912.651
where: short stacking energy: -380.471
Base-Backbone interact. energy: -0.773
local terms energy: -374.291643
where:
bonds (distance) C4'-P energy: -60.582
bonds (distance) P-C4' energy: -70.759
flat angles C4'-P-C4' energy: -73.912
flat angles P-C4'-P energy: -50.030
tors. eta vs tors. theta energy: -119.010
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: 3, replica: 2
=====================================
Write number: 473
Temperature: 1.000000
Total energy: -1244.085853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.085853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.628018 (E_RNA)
where:
Base-Base interactions energy: -883.496
where: short stacking energy: -372.519
Base-Backbone interact. energy: -0.679
local terms energy: -360.453575
where:
bonds (distance) C4'-P energy: -56.807
bonds (distance) P-C4' energy: -66.405
flat angles C4'-P-C4' energy: -73.946
flat angles P-C4'-P energy: -48.995
tors. eta vs tors. theta energy: -114.302
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: 4, replica: 5
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -1191.826542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.826542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.278216 (E_RNA)
where:
Base-Base interactions energy: -822.401
where: short stacking energy: -341.985
Base-Backbone interact. energy: 0.024
local terms energy: -370.900826
where:
bonds (distance) C4'-P energy: -57.614
bonds (distance) P-C4' energy: -65.410
flat angles C4'-P-C4' energy: -78.560
flat angles P-C4'-P energy: -57.389
tors. eta vs tors. theta energy: -111.928
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: 6
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -1198.587972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.587972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.591930 (E_RNA)
where:
Base-Base interactions energy: -849.317
where: short stacking energy: -359.277
Base-Backbone interact. energy: -0.574
local terms energy: -349.701214
where:
bonds (distance) C4'-P energy: -49.665
bonds (distance) P-C4' energy: -59.638
flat angles C4'-P-C4' energy: -73.955
flat angles P-C4'-P energy: -53.963
tors. eta vs tors. theta energy: -112.481
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: 6, replica: 10
=====================================
Write number: 473
Temperature: 1.150000
Total energy: -1148.883711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.883711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.889230 (E_RNA)
where:
Base-Base interactions energy: -818.535
where: short stacking energy: -323.290
Base-Backbone interact. energy: -0.559
local terms energy: -332.794331
where:
bonds (distance) C4'-P energy: -52.043
bonds (distance) P-C4' energy: -63.211
flat angles C4'-P-C4' energy: -65.698
flat angles P-C4'-P energy: -53.027
tors. eta vs tors. theta energy: -98.816
Dist. restrs. and SS energy: 3.006 (S_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: 473
Temperature: 1.200000
Total energy: -1123.514260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.514260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.374988 (E_RNA)
where:
Base-Base interactions energy: -801.785
where: short stacking energy: -312.067
Base-Backbone interact. energy: 3.420
local terms energy: -327.010055
where:
bonds (distance) C4'-P energy: -59.242
bonds (distance) P-C4' energy: -62.282
flat angles C4'-P-C4' energy: -64.507
flat angles P-C4'-P energy: -46.122
tors. eta vs tors. theta energy: -94.856
Dist. restrs. and SS energy: 1.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -1063.940795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.940795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.007061 (E_RNA)
where:
Base-Base interactions energy: -781.594
where: short stacking energy: -302.198
Base-Backbone interact. energy: -1.126
local terms energy: -282.286729
where:
bonds (distance) C4'-P energy: -45.179
bonds (distance) P-C4' energy: -45.841
flat angles C4'-P-C4' energy: -59.471
flat angles P-C4'-P energy: -41.998
tors. eta vs tors. theta energy: -89.797
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 473
Temperature: 1.300000
Total energy: -952.284985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.284985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.445435 (E_RNA)
where:
Base-Base interactions energy: -685.233
where: short stacking energy: -261.406
Base-Backbone interact. energy: -1.273
local terms energy: -270.939252
where:
bonds (distance) C4'-P energy: -33.249
bonds (distance) P-C4' energy: -58.922
flat angles C4'-P-C4' energy: -57.387
flat angles P-C4'-P energy: -44.067
tors. eta vs tors. theta energy: -77.315
Dist. restrs. and SS energy: 5.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -938.159601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.159601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.338569 (E_RNA)
where:
Base-Base interactions energy: -685.194
where: short stacking energy: -254.581
Base-Backbone interact. energy: 4.313
local terms energy: -267.971161
where:
bonds (distance) C4'-P energy: -56.066
bonds (distance) P-C4' energy: -48.693
flat angles C4'-P-C4' energy: -59.566
flat angles P-C4'-P energy: -34.777
tors. eta vs tors. theta energy: -68.869
Dist. restrs. and SS energy: 8.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.514 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -1304.229516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.229516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.868580 (E_RNA)
where:
Base-Base interactions energy: -930.368
where: short stacking energy: -383.888
Base-Backbone interact. energy: 0.960
local terms energy: -375.460008
where:
bonds (distance) C4'-P energy: -54.692
bonds (distance) P-C4' energy: -64.407
flat angles C4'-P-C4' energy: -81.195
flat angles P-C4'-P energy: -57.155
tors. eta vs tors. theta energy: -118.011
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: 2, replica: 7
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -1277.523079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.523079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.994990 (E_RNA)
where:
Base-Base interactions energy: -887.494
where: short stacking energy: -366.819
Base-Backbone interact. energy: -0.840
local terms energy: -389.661011
where:
bonds (distance) C4'-P energy: -75.260
bonds (distance) P-C4' energy: -66.977
flat angles C4'-P-C4' energy: -77.899
flat angles P-C4'-P energy: -55.312
tors. eta vs tors. theta energy: -114.212
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: 3, replica: 2
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -1252.018405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.018405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.879348 (E_RNA)
where:
Base-Base interactions energy: -887.746
where: short stacking energy: -367.959
Base-Backbone interact. energy: 1.298
local terms energy: -366.431166
where:
bonds (distance) C4'-P energy: -61.041
bonds (distance) P-C4' energy: -65.861
flat angles C4'-P-C4' energy: -76.890
flat angles P-C4'-P energy: -49.861
tors. eta vs tors. theta energy: -112.778
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: 4, replica: 5
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -1221.097168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.097168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.026549 (E_RNA)
where:
Base-Base interactions energy: -869.583
where: short stacking energy: -354.295
Base-Backbone interact. energy: -0.389
local terms energy: -353.054470
where:
bonds (distance) C4'-P energy: -49.635
bonds (distance) P-C4' energy: -63.829
flat angles C4'-P-C4' energy: -73.838
flat angles P-C4'-P energy: -57.783
tors. eta vs tors. theta energy: -107.969
Dist. restrs. and SS energy: 1.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 474
Temperature: 1.100000
Total energy: -1223.920702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.920702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.171708 (E_RNA)
where:
Base-Base interactions energy: -867.157
where: short stacking energy: -367.019
Base-Backbone interact. energy: -0.506
local terms energy: -357.508342
where:
bonds (distance) C4'-P energy: -63.412
bonds (distance) P-C4' energy: -56.787
flat angles C4'-P-C4' energy: -77.143
flat angles P-C4'-P energy: -46.613
tors. eta vs tors. theta energy: -113.554
Dist. restrs. and SS energy: 1.251 (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: 10
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -1169.863933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.863933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.714570 (E_RNA)
where:
Base-Base interactions energy: -818.185
where: short stacking energy: -325.167
Base-Backbone interact. energy: -0.474
local terms energy: -352.055108
where:
bonds (distance) C4'-P energy: -58.548
bonds (distance) P-C4' energy: -61.795
flat angles C4'-P-C4' energy: -72.128
flat angles P-C4'-P energy: -51.557
tors. eta vs tors. theta energy: -108.027
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: 7, replica: 9
=====================================
Write number: 474
Temperature: 1.200000
Total energy: -1124.669458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.669458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.492501 (E_RNA)
where:
Base-Base interactions energy: -803.165
where: short stacking energy: -325.442
Base-Backbone interact. energy: 0.426
local terms energy: -322.754077
where:
bonds (distance) C4'-P energy: -50.606
bonds (distance) P-C4' energy: -62.116
flat angles C4'-P-C4' energy: -69.124
flat angles P-C4'-P energy: -43.743
tors. eta vs tors. theta energy: -97.165
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: 8
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -1098.087913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.087913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.911328 (E_RNA)
where:
Base-Base interactions energy: -796.348
where: short stacking energy: -301.422
Base-Backbone interact. energy: 3.502
local terms energy: -306.065027
where:
bonds (distance) C4'-P energy: -47.294
bonds (distance) P-C4' energy: -58.971
flat angles C4'-P-C4' energy: -67.014
flat angles P-C4'-P energy: -48.620
tors. eta vs tors. theta energy: -84.167
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: 9, replica: 1
=====================================
Write number: 474
Temperature: 1.300000
Total energy: -998.510058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.510058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.023651 (E_RNA)
where:
Base-Base interactions energy: -721.724
where: short stacking energy: -282.463
Base-Backbone interact. energy: -1.015
local terms energy: -279.283871
where:
bonds (distance) C4'-P energy: -57.250
bonds (distance) P-C4' energy: -55.461
flat angles C4'-P-C4' energy: -60.778
flat angles P-C4'-P energy: -28.659
tors. eta vs tors. theta energy: -77.135
Dist. restrs. and SS energy: 3.514 (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: 3
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -937.573285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.573285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.608010 (E_RNA)
where:
Base-Base interactions energy: -678.503
where: short stacking energy: -231.485
Base-Backbone interact. energy: -1.562
local terms energy: -265.677235
where:
bonds (distance) C4'-P energy: -51.477
bonds (distance) P-C4' energy: -52.373
flat angles C4'-P-C4' energy: -56.244
flat angles P-C4'-P energy: -35.914
tors. eta vs tors. theta energy: -69.670
Dist. restrs. and SS energy: 6.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.135 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -1307.511043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.511043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.195706 (E_RNA)
where:
Base-Base interactions energy: -922.241
where: short stacking energy: -376.165
Base-Backbone interact. energy: -0.604
local terms energy: -385.350671
where:
bonds (distance) C4'-P energy: -64.612
bonds (distance) P-C4' energy: -67.435
flat angles C4'-P-C4' energy: -76.428
flat angles P-C4'-P energy: -58.485
tors. eta vs tors. theta energy: -118.389
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 475
Temperature: 0.950000
Total energy: -1263.524181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.524181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.533793 (E_RNA)
where:
Base-Base interactions energy: -899.483
where: short stacking energy: -372.704
Base-Backbone interact. energy: -1.387
local terms energy: -363.663424
where:
bonds (distance) C4'-P energy: -59.450
bonds (distance) P-C4' energy: -68.566
flat angles C4'-P-C4' energy: -76.966
flat angles P-C4'-P energy: -46.151
tors. eta vs tors. theta energy: -112.530
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 475
Temperature: 1.000000
Total energy: -1259.535250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.535250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.898748 (E_RNA)
where:
Base-Base interactions energy: -894.010
where: short stacking energy: -360.741
Base-Backbone interact. energy: -0.969
local terms energy: -364.920189
where:
bonds (distance) C4'-P energy: -56.924
bonds (distance) P-C4' energy: -59.997
flat angles C4'-P-C4' energy: -77.905
flat angles P-C4'-P energy: -52.123
tors. eta vs tors. theta energy: -117.970
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: 4, replica: 5
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -1216.745266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.745266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.648996 (E_RNA)
where:
Base-Base interactions energy: -856.328
where: short stacking energy: -364.879
Base-Backbone interact. energy: -0.526
local terms energy: -361.129247
where:
bonds (distance) C4'-P energy: -54.232
bonds (distance) P-C4' energy: -66.114
flat angles C4'-P-C4' energy: -77.131
flat angles P-C4'-P energy: -52.535
tors. eta vs tors. theta energy: -111.118
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 475
Temperature: 1.100000
Total energy: -1169.994861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.994861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.824751 (E_RNA)
where:
Base-Base interactions energy: -846.730
where: short stacking energy: -333.102
Base-Backbone interact. energy: -1.390
local terms energy: -324.705289
where:
bonds (distance) C4'-P energy: -52.585
bonds (distance) P-C4' energy: -65.668
flat angles C4'-P-C4' energy: -67.685
flat angles P-C4'-P energy: -45.973
tors. eta vs tors. theta energy: -92.794
Dist. restrs. and SS energy: 2.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -1173.753374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.753374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.368229 (E_RNA)
where:
Base-Base interactions energy: -837.666
where: short stacking energy: -333.849
Base-Backbone interact. energy: -0.233
local terms energy: -337.469279
where:
bonds (distance) C4'-P energy: -62.625
bonds (distance) P-C4' energy: -57.592
flat angles C4'-P-C4' energy: -67.780
flat angles P-C4'-P energy: -47.809
tors. eta vs tors. theta energy: -101.664
Dist. restrs. and SS energy: 1.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 475
Temperature: 1.200000
Total energy: -1117.168765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.168765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.022501 (E_RNA)
where:
Base-Base interactions energy: -793.478
where: short stacking energy: -322.433
Base-Backbone interact. energy: -0.633
local terms energy: -323.911316
where:
bonds (distance) C4'-P energy: -47.243
bonds (distance) P-C4' energy: -59.805
flat angles C4'-P-C4' energy: -75.020
flat angles P-C4'-P energy: -48.494
tors. eta vs tors. theta energy: -93.350
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: 8, replica: 8
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -1073.128789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.128789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.462587 (E_RNA)
where:
Base-Base interactions energy: -758.363
where: short stacking energy: -292.097
Base-Backbone interact. energy: -0.336
local terms energy: -315.763796
where:
bonds (distance) C4'-P energy: -49.820
bonds (distance) P-C4' energy: -62.200
flat angles C4'-P-C4' energy: -78.855
flat angles P-C4'-P energy: -35.096
tors. eta vs tors. theta energy: -89.794
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: 9, replica: 1
=====================================
Write number: 475
Temperature: 1.300000
Total energy: -981.681286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.681286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.556610 (E_RNA)
where:
Base-Base interactions energy: -698.277
where: short stacking energy: -263.993
Base-Backbone interact. energy: -0.905
local terms energy: -286.374339
where:
bonds (distance) C4'-P energy: -51.100
bonds (distance) P-C4' energy: -50.963
flat angles C4'-P-C4' energy: -64.145
flat angles P-C4'-P energy: -48.161
tors. eta vs tors. theta energy: -72.005
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: 3
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -909.666612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.666612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.487784 (E_RNA)
where:
Base-Base interactions energy: -640.976
where: short stacking energy: -254.228
Base-Backbone interact. energy: -1.567
local terms energy: -280.945078
where:
bonds (distance) C4'-P energy: -56.775
bonds (distance) P-C4' energy: -52.296
flat angles C4'-P-C4' energy: -74.982
flat angles P-C4'-P energy: -35.095
tors. eta vs tors. theta energy: -61.797
Dist. restrs. and SS energy: 13.821 (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: 4
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -1286.590666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.590666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.485010 (E_RNA)
where:
Base-Base interactions energy: -902.435
where: short stacking energy: -385.076
Base-Backbone interact. energy: -0.663
local terms energy: -384.387410
where:
bonds (distance) C4'-P energy: -62.527
bonds (distance) P-C4' energy: -67.528
flat angles C4'-P-C4' energy: -80.352
flat angles P-C4'-P energy: -54.533
tors. eta vs tors. theta energy: -119.448
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: 2, replica: 2
=====================================
Write number: 476
Temperature: 0.950000
Total energy: -1252.729276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.729276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.339295 (E_RNA)
where:
Base-Base interactions energy: -873.001
where: short stacking energy: -355.791
Base-Backbone interact. energy: -0.703
local terms energy: -379.634745
where:
bonds (distance) C4'-P energy: -65.223
bonds (distance) P-C4' energy: -71.236
flat angles C4'-P-C4' energy: -75.360
flat angles P-C4'-P energy: -52.216
tors. eta vs tors. theta energy: -115.599
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: 3, replica: 5
=====================================
Write number: 476
Temperature: 1.000000
Total energy: -1220.930972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.930972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.403646 (E_RNA)
where:
Base-Base interactions energy: -873.151
where: short stacking energy: -340.719
Base-Backbone interact. energy: 0.393
local terms energy: -348.645776
where:
bonds (distance) C4'-P energy: -53.974
bonds (distance) P-C4' energy: -71.051
flat angles C4'-P-C4' energy: -65.950
flat angles P-C4'-P energy: -53.372
tors. eta vs tors. theta energy: -104.298
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: 4, replica: 7
=====================================
Write number: 476
Temperature: 1.050000
Total energy: -1267.453497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.453497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.203488 (E_RNA)
where:
Base-Base interactions energy: -908.794
where: short stacking energy: -376.595
Base-Backbone interact. energy: 0.183
local terms energy: -359.592126
where:
bonds (distance) C4'-P energy: -57.327
bonds (distance) P-C4' energy: -55.406
flat angles C4'-P-C4' energy: -76.988
flat angles P-C4'-P energy: -52.316
tors. eta vs tors. theta energy: -117.555
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: 5, replica: 6
=====================================
Write number: 476
Temperature: 1.100000
Total energy: -1174.873444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.873444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.484375 (E_RNA)
where:
Base-Base interactions energy: -835.414
where: short stacking energy: -342.707
Base-Backbone interact. energy: -0.392
local terms energy: -339.677850
where:
bonds (distance) C4'-P energy: -49.738
bonds (distance) P-C4' energy: -62.747
flat angles C4'-P-C4' energy: -73.357
flat angles P-C4'-P energy: -56.045
tors. eta vs tors. theta energy: -97.791
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: 6, replica: 10
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -1169.910313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.910313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.785337 (E_RNA)
where:
Base-Base interactions energy: -826.576
where: short stacking energy: -348.157
Base-Backbone interact. energy: -0.441
local terms energy: -344.768276
where:
bonds (distance) C4'-P energy: -61.224
bonds (distance) P-C4' energy: -50.527
flat angles C4'-P-C4' energy: -72.890
flat angles P-C4'-P energy: -53.965
tors. eta vs tors. theta energy: -106.162
Dist. restrs. and SS energy: 1.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -1105.212019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.212019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.587506 (E_RNA)
where:
Base-Base interactions energy: -811.265
where: short stacking energy: -326.954
Base-Backbone interact. energy: 0.956
local terms energy: -296.278310
where:
bonds (distance) C4'-P energy: -32.973
bonds (distance) P-C4' energy: -46.695
flat angles C4'-P-C4' energy: -70.555
flat angles P-C4'-P energy: -47.347
tors. eta vs tors. theta energy: -98.708
Dist. restrs. and SS energy: 1.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 476
Temperature: 1.250000
Total energy: -1090.063144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.063144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.814564 (E_RNA)
where:
Base-Base interactions energy: -769.897
where: short stacking energy: -304.423
Base-Backbone interact. energy: -1.165
local terms energy: -320.752552
where:
bonds (distance) C4'-P energy: -58.917
bonds (distance) P-C4' energy: -66.261
flat angles C4'-P-C4' energy: -67.730
flat angles P-C4'-P energy: -34.012
tors. eta vs tors. theta energy: -93.833
Dist. restrs. and SS energy: 1.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 476
Temperature: 1.300000
Total energy: -1043.756086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.756086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.428517 (E_RNA)
where:
Base-Base interactions energy: -754.736
where: short stacking energy: -298.880
Base-Backbone interact. energy: -0.070
local terms energy: -290.622030
where:
bonds (distance) C4'-P energy: -39.049
bonds (distance) P-C4' energy: -56.532
flat angles C4'-P-C4' energy: -65.638
flat angles P-C4'-P energy: -46.314
tors. eta vs tors. theta energy: -83.089
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: 3
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -908.006185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.006185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.945823 (E_RNA)
where:
Base-Base interactions energy: -664.380
where: short stacking energy: -242.912
Base-Backbone interact. energy: -1.314
local terms energy: -254.140041
where:
bonds (distance) C4'-P energy: -44.287
bonds (distance) P-C4' energy: -52.361
flat angles C4'-P-C4' energy: -55.670
flat angles P-C4'-P energy: -33.970
tors. eta vs tors. theta energy: -67.853
Dist. restrs. and SS energy: 10.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -1293.661839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.661839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.782285 (E_RNA)
where:
Base-Base interactions energy: -913.605
where: short stacking energy: -381.466
Base-Backbone interact. energy: 0.256
local terms energy: -381.433251
where:
bonds (distance) C4'-P energy: -61.686
bonds (distance) P-C4' energy: -65.252
flat angles C4'-P-C4' energy: -86.591
flat angles P-C4'-P energy: -54.687
tors. eta vs tors. theta energy: -113.217
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: 2, replica: 2
=====================================
Write number: 477
Temperature: 0.950000
Total energy: -1285.367767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.367767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.463156 (E_RNA)
where:
Base-Base interactions energy: -900.682
where: short stacking energy: -377.689
Base-Backbone interact. energy: -0.730
local terms energy: -385.051047
where:
bonds (distance) C4'-P energy: -65.116
bonds (distance) P-C4' energy: -66.656
flat angles C4'-P-C4' energy: -78.580
flat angles P-C4'-P energy: -52.045
tors. eta vs tors. theta energy: -122.654
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: 3, replica: 5
=====================================
Write number: 477
Temperature: 1.000000
Total energy: -1247.186605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.186605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.843738 (E_RNA)
where:
Base-Base interactions energy: -881.843
where: short stacking energy: -361.237
Base-Backbone interact. energy: -0.939
local terms energy: -366.465334
where:
bonds (distance) C4'-P energy: -61.744
bonds (distance) P-C4' energy: -72.221
flat angles C4'-P-C4' energy: -69.284
flat angles P-C4'-P energy: -56.283
tors. eta vs tors. theta energy: -106.934
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 477
Temperature: 1.050000
Total energy: -1246.435619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.435619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.662290 (E_RNA)
where:
Base-Base interactions energy: -888.390
where: short stacking energy: -375.726
Base-Backbone interact. energy: -0.856
local terms energy: -358.415932
where:
bonds (distance) C4'-P energy: -56.844
bonds (distance) P-C4' energy: -77.823
flat angles C4'-P-C4' energy: -66.140
flat angles P-C4'-P energy: -42.109
tors. eta vs tors. theta energy: -115.499
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: 5, replica: 6
=====================================
Write number: 477
Temperature: 1.100000
Total energy: -1160.053987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.053987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.816840 (E_RNA)
where:
Base-Base interactions energy: -856.156
where: short stacking energy: -343.861
Base-Backbone interact. energy: -0.792
local terms energy: -303.869336
where:
bonds (distance) C4'-P energy: -45.921
bonds (distance) P-C4' energy: -62.691
flat angles C4'-P-C4' energy: -57.868
flat angles P-C4'-P energy: -42.680
tors. eta vs tors. theta energy: -94.709
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: 6, replica: 10
=====================================
Write number: 477
Temperature: 1.150000
Total energy: -1138.697385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.697385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.559303 (E_RNA)
where:
Base-Base interactions energy: -798.443
where: short stacking energy: -320.509
Base-Backbone interact. energy: -1.107
local terms energy: -341.009227
where:
bonds (distance) C4'-P energy: -65.894
bonds (distance) P-C4' energy: -51.971
flat angles C4'-P-C4' energy: -72.136
flat angles P-C4'-P energy: -45.397
tors. eta vs tors. theta energy: -105.611
Dist. restrs. and SS energy: 1.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 477
Temperature: 1.200000
Total energy: -1126.553855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.553855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.676265 (E_RNA)
where:
Base-Base interactions energy: -813.520
where: short stacking energy: -317.768
Base-Backbone interact. energy: 0.678
local terms energy: -314.834986
where:
bonds (distance) C4'-P energy: -55.090
bonds (distance) P-C4' energy: -47.693
flat angles C4'-P-C4' energy: -64.321
flat angles P-C4'-P energy: -49.800
tors. eta vs tors. theta energy: -97.931
Dist. restrs. and SS energy: 1.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 477
Temperature: 1.250000
Total energy: -1088.815383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.815383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.539996 (E_RNA)
where:
Base-Base interactions energy: -780.232
where: short stacking energy: -320.676
Base-Backbone interact. energy: -0.745
local terms energy: -309.562954
where:
bonds (distance) C4'-P energy: -60.660
bonds (distance) P-C4' energy: -51.679
flat angles C4'-P-C4' energy: -61.279
flat angles P-C4'-P energy: -46.457
tors. eta vs tors. theta energy: -89.488
Dist. restrs. and SS energy: 1.725 (S_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: 477
Temperature: 1.300000
Total energy: -1002.679863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.679863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.732526 (E_RNA)
where:
Base-Base interactions energy: -728.537
where: short stacking energy: -269.937
Base-Backbone interact. energy: -0.460
local terms energy: -274.735585
where:
bonds (distance) C4'-P energy: -42.844
bonds (distance) P-C4' energy: -54.857
flat angles C4'-P-C4' energy: -66.538
flat angles P-C4'-P energy: -38.498
tors. eta vs tors. theta energy: -71.997
Dist. restrs. and SS energy: 1.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -926.471414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.471414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.152164 (E_RNA)
where:
Base-Base interactions energy: -663.574
where: short stacking energy: -265.781
Base-Backbone interact. energy: 2.125
local terms energy: -275.703179
where:
bonds (distance) C4'-P energy: -49.589
bonds (distance) P-C4' energy: -59.315
flat angles C4'-P-C4' energy: -57.088
flat angles P-C4'-P energy: -42.913
tors. eta vs tors. theta energy: -66.798
Dist. restrs. and SS energy: 10.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -1295.930822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.930822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.967807 (E_RNA)
where:
Base-Base interactions energy: -915.908
where: short stacking energy: -385.168
Base-Backbone interact. energy: -0.718
local terms energy: -380.341962
where:
bonds (distance) C4'-P energy: -68.797
bonds (distance) P-C4' energy: -69.661
flat angles C4'-P-C4' energy: -76.276
flat angles P-C4'-P energy: -51.124
tors. eta vs tors. theta energy: -114.484
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: 2, replica: 4
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -1289.823124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.823124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.434095 (E_RNA)
where:
Base-Base interactions energy: -906.485
where: short stacking energy: -390.968
Base-Backbone interact. energy: 0.056
local terms energy: -384.005452
where:
bonds (distance) C4'-P energy: -58.159
bonds (distance) P-C4' energy: -68.366
flat angles C4'-P-C4' energy: -78.899
flat angles P-C4'-P energy: -57.558
tors. eta vs tors. theta energy: -121.024
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: 5
=====================================
Write number: 478
Temperature: 1.000000
Total energy: -1228.052160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.052160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.126651 (E_RNA)
where:
Base-Base interactions energy: -878.988
where: short stacking energy: -351.880
Base-Backbone interact. energy: -1.521
local terms energy: -348.617777
where:
bonds (distance) C4'-P energy: -59.914
bonds (distance) P-C4' energy: -64.472
flat angles C4'-P-C4' energy: -70.686
flat angles P-C4'-P energy: -49.243
tors. eta vs tors. theta energy: -104.303
Dist. restrs. and SS energy: 1.074 (S_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: 478
Temperature: 1.050000
Total energy: -1240.894107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.894107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.167468 (E_RNA)
where:
Base-Base interactions energy: -889.834
where: short stacking energy: -370.697
Base-Backbone interact. energy: -0.619
local terms energy: -351.715344
where:
bonds (distance) C4'-P energy: -60.353
bonds (distance) P-C4' energy: -51.836
flat angles C4'-P-C4' energy: -77.526
flat angles P-C4'-P energy: -50.736
tors. eta vs tors. theta energy: -111.264
Dist. restrs. and SS energy: 1.273 (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: 10
=====================================
Write number: 478
Temperature: 1.100000
Total energy: -1219.476761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.476761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.693073 (E_RNA)
where:
Base-Base interactions energy: -863.575
where: short stacking energy: -349.817
Base-Backbone interact. energy: 3.017
local terms energy: -360.134905
where:
bonds (distance) C4'-P energy: -51.117
bonds (distance) P-C4' energy: -70.147
flat angles C4'-P-C4' energy: -73.790
flat angles P-C4'-P energy: -53.727
tors. eta vs tors. theta energy: -111.354
Dist. restrs. and SS energy: 1.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 478
Temperature: 1.150000
Total energy: -1140.834155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.834155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.478895 (E_RNA)
where:
Base-Base interactions energy: -818.722
where: short stacking energy: -323.140
Base-Backbone interact. energy: 1.451
local terms energy: -325.207943
where:
bonds (distance) C4'-P energy: -53.348
bonds (distance) P-C4' energy: -66.243
flat angles C4'-P-C4' energy: -69.379
flat angles P-C4'-P energy: -43.200
tors. eta vs tors. theta energy: -93.038
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: 7, replica: 9
=====================================
Write number: 478
Temperature: 1.200000
Total energy: -1115.513500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.513500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.192161 (E_RNA)
where:
Base-Base interactions energy: -780.092
where: short stacking energy: -325.949
Base-Backbone interact. energy: -0.676
local terms energy: -336.424132
where:
bonds (distance) C4'-P energy: -60.367
bonds (distance) P-C4' energy: -65.042
flat angles C4'-P-C4' energy: -62.414
flat angles P-C4'-P energy: -43.413
tors. eta vs tors. theta energy: -105.188
Dist. restrs. and SS energy: 1.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 478
Temperature: 1.250000
Total energy: -1100.096052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.096052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.818964 (E_RNA)
where:
Base-Base interactions energy: -798.875
where: short stacking energy: -318.436
Base-Backbone interact. energy: 3.618
local terms energy: -305.562187
where:
bonds (distance) C4'-P energy: -48.783
bonds (distance) P-C4' energy: -53.289
flat angles C4'-P-C4' energy: -71.279
flat angles P-C4'-P energy: -43.422
tors. eta vs tors. theta energy: -88.789
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: 1
=====================================
Write number: 478
Temperature: 1.300000
Total energy: -1011.978547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.978547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.531782 (E_RNA)
where:
Base-Base interactions energy: -760.841
where: short stacking energy: -290.864
Base-Backbone interact. energy: -0.420
local terms energy: -253.270591
where:
bonds (distance) C4'-P energy: -37.982
bonds (distance) P-C4' energy: -50.828
flat angles C4'-P-C4' energy: -58.281
flat angles P-C4'-P energy: -26.458
tors. eta vs tors. theta energy: -79.721
Dist. restrs. and SS energy: 2.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -915.405718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.405718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.686935 (E_RNA)
where:
Base-Base interactions energy: -671.419
where: short stacking energy: -260.527
Base-Backbone interact. energy: 1.042
local terms energy: -253.310892
where:
bonds (distance) C4'-P energy: -57.778
bonds (distance) P-C4' energy: -40.966
flat angles C4'-P-C4' energy: -53.967
flat angles P-C4'-P energy: -31.010
tors. eta vs tors. theta energy: -69.590
Dist. restrs. and SS energy: 8.281 (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: 2
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -1306.734964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.734964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.254573 (E_RNA)
where:
Base-Base interactions energy: -934.502
where: short stacking energy: -389.104
Base-Backbone interact. energy: -0.035
local terms energy: -372.717151
where:
bonds (distance) C4'-P energy: -67.764
bonds (distance) P-C4' energy: -64.473
flat angles C4'-P-C4' energy: -75.346
flat angles P-C4'-P energy: -52.557
tors. eta vs tors. theta energy: -112.578
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: 2, replica: 4
=====================================
Write number: 479
Temperature: 0.950000
Total energy: -1278.179615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.179615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.638608 (E_RNA)
where:
Base-Base interactions energy: -914.451
where: short stacking energy: -380.008
Base-Backbone interact. energy: -0.110
local terms energy: -364.077167
where:
bonds (distance) C4'-P energy: -55.270
bonds (distance) P-C4' energy: -62.385
flat angles C4'-P-C4' energy: -84.361
flat angles P-C4'-P energy: -46.101
tors. eta vs tors. theta energy: -115.960
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: 3, replica: 5
=====================================
Write number: 479
Temperature: 1.000000
Total energy: -1211.070948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.070948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.832865 (E_RNA)
where:
Base-Base interactions energy: -863.734
where: short stacking energy: -354.217
Base-Backbone interact. energy: 0.891
local terms energy: -348.989801
where:
bonds (distance) C4'-P energy: -58.391
bonds (distance) P-C4' energy: -60.602
flat angles C4'-P-C4' energy: -80.180
flat angles P-C4'-P energy: -46.323
tors. eta vs tors. theta energy: -103.494
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: 4, replica: 10
=====================================
Write number: 479
Temperature: 1.050000
Total energy: -1198.343201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.343201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.833085 (E_RNA)
where:
Base-Base interactions energy: -841.853
where: short stacking energy: -352.197
Base-Backbone interact. energy: -0.800
local terms energy: -356.179766
where:
bonds (distance) C4'-P energy: -63.162
bonds (distance) P-C4' energy: -59.114
flat angles C4'-P-C4' energy: -73.077
flat angles P-C4'-P energy: -55.926
tors. eta vs tors. theta energy: -104.901
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: 7
=====================================
Write number: 479
Temperature: 1.100000
Total energy: -1215.767293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.767293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.884684 (E_RNA)
where:
Base-Base interactions energy: -872.490
where: short stacking energy: -355.234
Base-Backbone interact. energy: -1.242
local terms energy: -343.152672
where:
bonds (distance) C4'-P energy: -47.599
bonds (distance) P-C4' energy: -63.557
flat angles C4'-P-C4' energy: -72.458
flat angles P-C4'-P energy: -50.739
tors. eta vs tors. theta energy: -108.799
Dist. restrs. and SS energy: 1.117 (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: 479
Temperature: 1.150000
Total energy: -1140.925565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.925565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.936380 (E_RNA)
where:
Base-Base interactions energy: -811.436
where: short stacking energy: -318.628
Base-Backbone interact. energy: -1.212
local terms energy: -330.956108
where:
bonds (distance) C4'-P energy: -67.253
bonds (distance) P-C4' energy: -66.518
flat angles C4'-P-C4' energy: -71.564
flat angles P-C4'-P energy: -36.695
tors. eta vs tors. theta energy: -88.927
Dist. restrs. and SS energy: 2.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 479
Temperature: 1.200000
Total energy: -1095.806747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.806747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.448758 (E_RNA)
where:
Base-Base interactions energy: -776.254
where: short stacking energy: -314.028
Base-Backbone interact. energy: -0.742
local terms energy: -320.452804
where:
bonds (distance) C4'-P energy: -52.801
bonds (distance) P-C4' energy: -57.977
flat angles C4'-P-C4' energy: -68.526
flat angles P-C4'-P energy: -49.364
tors. eta vs tors. theta energy: -91.785
Dist. restrs. and SS energy: 1.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 479
Temperature: 1.250000
Total energy: -1108.651519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.651519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.699365 (E_RNA)
where:
Base-Base interactions energy: -796.423
where: short stacking energy: -318.439
Base-Backbone interact. energy: -1.063
local terms energy: -312.213035
where:
bonds (distance) C4'-P energy: -63.624
bonds (distance) P-C4' energy: -53.883
flat angles C4'-P-C4' energy: -53.460
flat angles P-C4'-P energy: -47.533
tors. eta vs tors. theta energy: -93.714
Dist. restrs. and SS energy: 1.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 479
Temperature: 1.300000
Total energy: -997.461600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.461600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.199857 (E_RNA)
where:
Base-Base interactions energy: -703.389
where: short stacking energy: -273.027
Base-Backbone interact. energy: -1.109
local terms energy: -297.702391
where:
bonds (distance) C4'-P energy: -51.352
bonds (distance) P-C4' energy: -59.920
flat angles C4'-P-C4' energy: -60.427
flat angles P-C4'-P energy: -51.054
tors. eta vs tors. theta energy: -74.949
Dist. restrs. and SS energy: 4.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -921.031071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.031071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.744847 (E_RNA)
where:
Base-Base interactions energy: -658.166
where: short stacking energy: -266.483
Base-Backbone interact. energy: -0.688
local terms energy: -269.891256
where:
bonds (distance) C4'-P energy: -44.669
bonds (distance) P-C4' energy: -52.070
flat angles C4'-P-C4' energy: -65.569
flat angles P-C4'-P energy: -40.087
tors. eta vs tors. theta energy: -67.496
Dist. restrs. and SS energy: 7.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -1302.780334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.780334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.511489 (E_RNA)
where:
Base-Base interactions energy: -921.946
where: short stacking energy: -380.865
Base-Backbone interact. energy: -0.920
local terms energy: -380.645001
where:
bonds (distance) C4'-P energy: -63.924
bonds (distance) P-C4' energy: -65.857
flat angles C4'-P-C4' energy: -70.997
flat angles P-C4'-P energy: -60.695
tors. eta vs tors. theta energy: -119.172
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: 2, replica: 4
=====================================
Write number: 480
Temperature: 0.950000
Total energy: -1287.188470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.188470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.273431 (E_RNA)
where:
Base-Base interactions energy: -905.321
where: short stacking energy: -378.215
Base-Backbone interact. energy: -0.039
local terms energy: -382.913465
where:
bonds (distance) C4'-P energy: -68.916
bonds (distance) P-C4' energy: -70.486
flat angles C4'-P-C4' energy: -81.135
flat angles P-C4'-P energy: -49.647
tors. eta vs tors. theta energy: -112.730
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: 3, replica: 5
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -1242.969380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.969380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.385111 (E_RNA)
where:
Base-Base interactions energy: -883.049
where: short stacking energy: -362.121
Base-Backbone interact. energy: -0.612
local terms energy: -360.723421
where:
bonds (distance) C4'-P energy: -61.379
bonds (distance) P-C4' energy: -65.722
flat angles C4'-P-C4' energy: -72.547
flat angles P-C4'-P energy: -55.672
tors. eta vs tors. theta energy: -105.403
Dist. restrs. and SS energy: 1.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 480
Temperature: 1.050000
Total energy: -1217.231809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.231809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.032183 (E_RNA)
where:
Base-Base interactions energy: -858.844
where: short stacking energy: -360.931
Base-Backbone interact. energy: -1.508
local terms energy: -357.681094
where:
bonds (distance) C4'-P energy: -61.930
bonds (distance) P-C4' energy: -60.506
flat angles C4'-P-C4' energy: -73.819
flat angles P-C4'-P energy: -47.018
tors. eta vs tors. theta energy: -114.407
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: 5, replica: 7
=====================================
Write number: 480
Temperature: 1.100000
Total energy: -1240.270225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.270225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.261956 (E_RNA)
where:
Base-Base interactions energy: -893.433
where: short stacking energy: -374.082
Base-Backbone interact. energy: -1.114
local terms energy: -346.714652
where:
bonds (distance) C4'-P energy: -51.263
bonds (distance) P-C4' energy: -57.981
flat angles C4'-P-C4' energy: -80.974
flat angles P-C4'-P energy: -48.971
tors. eta vs tors. theta energy: -107.526
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: 6, replica: 6
=====================================
Write number: 480
Temperature: 1.150000
Total energy: -1157.887553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.887553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.792725 (E_RNA)
where:
Base-Base interactions energy: -815.456
where: short stacking energy: -329.463
Base-Backbone interact. energy: 0.144
local terms energy: -348.480449
where:
bonds (distance) C4'-P energy: -57.739
bonds (distance) P-C4' energy: -64.221
flat angles C4'-P-C4' energy: -70.755
flat angles P-C4'-P energy: -52.160
tors. eta vs tors. theta energy: -103.606
Dist. restrs. and SS energy: 5.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 480
Temperature: 1.200000
Total energy: -1105.802014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.802014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.688810 (E_RNA)
where:
Base-Base interactions energy: -789.398
where: short stacking energy: -315.540
Base-Backbone interact. energy: -0.714
local terms energy: -316.576961
where:
bonds (distance) C4'-P energy: -61.959
bonds (distance) P-C4' energy: -63.282
flat angles C4'-P-C4' energy: -64.214
flat angles P-C4'-P energy: -38.713
tors. eta vs tors. theta energy: -88.409
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: 8
=====================================
Write number: 480
Temperature: 1.250000
Total energy: -1118.143346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.143346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.339253 (E_RNA)
where:
Base-Base interactions energy: -793.894
where: short stacking energy: -310.832
Base-Backbone interact. energy: -0.640
local terms energy: -324.805616
where:
bonds (distance) C4'-P energy: -55.478
bonds (distance) P-C4' energy: -59.259
flat angles C4'-P-C4' energy: -70.325
flat angles P-C4'-P energy: -45.726
tors. eta vs tors. theta energy: -94.018
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: 9, replica: 1
=====================================
Write number: 480
Temperature: 1.300000
Total energy: -973.373619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.373619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.683484 (E_RNA)
where:
Base-Base interactions energy: -717.507
where: short stacking energy: -278.947
Base-Backbone interact. energy: -0.924
local terms energy: -266.252128
where:
bonds (distance) C4'-P energy: -58.327
bonds (distance) P-C4' energy: -45.923
flat angles C4'-P-C4' energy: -50.313
flat angles P-C4'-P energy: -42.694
tors. eta vs tors. theta energy: -68.995
Dist. restrs. and SS energy: 11.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -928.577270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.577270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.237320 (E_RNA)
where:
Base-Base interactions energy: -689.267
where: short stacking energy: -258.625
Base-Backbone interact. energy: 1.369
local terms energy: -246.339846
where:
bonds (distance) C4'-P energy: -34.989
bonds (distance) P-C4' energy: -59.517
flat angles C4'-P-C4' energy: -47.448
flat angles P-C4'-P energy: -42.278
tors. eta vs tors. theta energy: -62.109
Dist. restrs. and SS energy: 5.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -1305.210496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.210496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.023127 (E_RNA)
where:
Base-Base interactions energy: -919.011
where: short stacking energy: -372.619
Base-Backbone interact. energy: -1.120
local terms energy: -385.892289
where:
bonds (distance) C4'-P energy: -64.622
bonds (distance) P-C4' energy: -62.597
flat angles C4'-P-C4' energy: -81.875
flat angles P-C4'-P energy: -60.690
tors. eta vs tors. theta energy: -116.108
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: 2, replica: 4
=====================================
Write number: 481
Temperature: 0.950000
Total energy: -1273.911367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.911367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.756600 (E_RNA)
where:
Base-Base interactions energy: -900.933
where: short stacking energy: -374.239
Base-Backbone interact. energy: -0.027
local terms energy: -373.795875
where:
bonds (distance) C4'-P energy: -68.103
bonds (distance) P-C4' energy: -64.672
flat angles C4'-P-C4' energy: -77.686
flat angles P-C4'-P energy: -54.370
tors. eta vs tors. theta energy: -108.964
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 481
Temperature: 1.000000
Total energy: -1242.542421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.542421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.790288 (E_RNA)
where:
Base-Base interactions energy: -882.673
where: short stacking energy: -369.488
Base-Backbone interact. energy: -0.955
local terms energy: -360.162231
where:
bonds (distance) C4'-P energy: -55.885
bonds (distance) P-C4' energy: -69.166
flat angles C4'-P-C4' energy: -70.720
flat angles P-C4'-P energy: -54.276
tors. eta vs tors. theta energy: -110.116
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: 4, replica: 7
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -1232.478532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.478532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.105013 (E_RNA)
where:
Base-Base interactions energy: -882.072
where: short stacking energy: -357.668
Base-Backbone interact. energy: -0.737
local terms energy: -350.296593
where:
bonds (distance) C4'-P energy: -52.936
bonds (distance) P-C4' energy: -66.938
flat angles C4'-P-C4' energy: -71.026
flat angles P-C4'-P energy: -56.646
tors. eta vs tors. theta energy: -102.750
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: 5, replica: 10
=====================================
Write number: 481
Temperature: 1.100000
Total energy: -1184.830863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.830863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.796031 (E_RNA)
where:
Base-Base interactions energy: -857.186
where: short stacking energy: -339.865
Base-Backbone interact. energy: 2.027
local terms energy: -332.637119
where:
bonds (distance) C4'-P energy: -59.679
bonds (distance) P-C4' energy: -54.135
flat angles C4'-P-C4' energy: -63.451
flat angles P-C4'-P energy: -46.143
tors. eta vs tors. theta energy: -109.229
Dist. restrs. and SS energy: 2.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 481
Temperature: 1.150000
Total energy: -1174.536388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.536388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.590732 (E_RNA)
where:
Base-Base interactions energy: -843.484
where: short stacking energy: -328.760
Base-Backbone interact. energy: -1.100
local terms energy: -331.007418
where:
bonds (distance) C4'-P energy: -60.832
bonds (distance) P-C4' energy: -50.798
flat angles C4'-P-C4' energy: -70.207
flat angles P-C4'-P energy: -44.992
tors. eta vs tors. theta energy: -104.178
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: 7, replica: 9
=====================================
Write number: 481
Temperature: 1.200000
Total energy: -1098.542477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.542477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.941598 (E_RNA)
where:
Base-Base interactions energy: -779.652
where: short stacking energy: -305.433
Base-Backbone interact. energy: 1.021
local terms energy: -320.310384
where:
bonds (distance) C4'-P energy: -59.290
bonds (distance) P-C4' energy: -53.007
flat angles C4'-P-C4' energy: -63.600
flat angles P-C4'-P energy: -51.693
tors. eta vs tors. theta energy: -92.719
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: 8, replica: 8
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -1068.614267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.614267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.695284 (E_RNA)
where:
Base-Base interactions energy: -746.000
where: short stacking energy: -293.353
Base-Backbone interact. energy: 0.590
local terms energy: -324.285120
where:
bonds (distance) C4'-P energy: -58.213
bonds (distance) P-C4' energy: -58.585
flat angles C4'-P-C4' energy: -69.368
flat angles P-C4'-P energy: -47.640
tors. eta vs tors. theta energy: -90.480
Dist. restrs. and SS energy: 1.081 (S_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: 481
Temperature: 1.300000
Total energy: -986.926036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.926036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.633501 (E_RNA)
where:
Base-Base interactions energy: -709.085
where: short stacking energy: -278.648
Base-Backbone interact. energy: -0.524
local terms energy: -279.024716
where:
bonds (distance) C4'-P energy: -46.234
bonds (distance) P-C4' energy: -52.069
flat angles C4'-P-C4' energy: -54.122
flat angles P-C4'-P energy: -39.847
tors. eta vs tors. theta energy: -86.753
Dist. restrs. and SS energy: 1.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -945.767846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.767846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.385638 (E_RNA)
where:
Base-Base interactions energy: -683.650
where: short stacking energy: -244.917
Base-Backbone interact. energy: -0.523
local terms energy: -269.212832
where:
bonds (distance) C4'-P energy: -47.583
bonds (distance) P-C4' energy: -58.916
flat angles C4'-P-C4' energy: -57.448
flat angles P-C4'-P energy: -38.237
tors. eta vs tors. theta energy: -67.030
Dist. restrs. and SS energy: 7.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -1322.636716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.636716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.988967 (E_RNA)
where:
Base-Base interactions energy: -938.742
where: short stacking energy: -390.704
Base-Backbone interact. energy: -1.308
local terms energy: -382.939246
where:
bonds (distance) C4'-P energy: -69.495
bonds (distance) P-C4' energy: -54.258
flat angles C4'-P-C4' energy: -82.030
flat angles P-C4'-P energy: -57.335
tors. eta vs tors. theta energy: -119.821
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: 2, replica: 2
=====================================
Write number: 482
Temperature: 0.950000
Total energy: -1280.506765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.506765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.733511 (E_RNA)
where:
Base-Base interactions energy: -899.741
where: short stacking energy: -375.775
Base-Backbone interact. energy: -0.148
local terms energy: -381.844246
where:
bonds (distance) C4'-P energy: -63.953
bonds (distance) P-C4' energy: -65.572
flat angles C4'-P-C4' energy: -73.083
flat angles P-C4'-P energy: -56.231
tors. eta vs tors. theta energy: -123.006
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: 3, replica: 7
=====================================
Write number: 482
Temperature: 1.000000
Total energy: -1251.023070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.023070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.997178 (E_RNA)
where:
Base-Base interactions energy: -884.378
where: short stacking energy: -345.405
Base-Backbone interact. energy: -0.367
local terms energy: -367.252511
where:
bonds (distance) C4'-P energy: -68.947
bonds (distance) P-C4' energy: -52.958
flat angles C4'-P-C4' energy: -81.929
flat angles P-C4'-P energy: -56.864
tors. eta vs tors. theta energy: -106.555
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: 4, replica: 5
=====================================
Write number: 482
Temperature: 1.050000
Total energy: -1215.591041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.591041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.541698 (E_RNA)
where:
Base-Base interactions energy: -861.183
where: short stacking energy: -347.887
Base-Backbone interact. energy: 0.131
local terms energy: -355.489626
where:
bonds (distance) C4'-P energy: -59.803
bonds (distance) P-C4' energy: -67.416
flat angles C4'-P-C4' energy: -73.131
flat angles P-C4'-P energy: -45.744
tors. eta vs tors. theta energy: -109.395
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 482
Temperature: 1.100000
Total energy: -1209.162906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.162906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.894830 (E_RNA)
where:
Base-Base interactions energy: -854.340
where: short stacking energy: -336.905
Base-Backbone interact. energy: -1.748
local terms energy: -354.822835
where:
bonds (distance) C4'-P energy: -62.630
bonds (distance) P-C4' energy: -68.769
flat angles C4'-P-C4' energy: -74.064
flat angles P-C4'-P energy: -48.169
tors. eta vs tors. theta energy: -101.190
Dist. restrs. and SS energy: 1.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 482
Temperature: 1.150000
Total energy: -1170.420722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.420722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.757342 (E_RNA)
where:
Base-Base interactions energy: -843.122
where: short stacking energy: -348.301
Base-Backbone interact. energy: 1.342
local terms energy: -329.977276
where:
bonds (distance) C4'-P energy: -58.175
bonds (distance) P-C4' energy: -40.541
flat angles C4'-P-C4' energy: -69.432
flat angles P-C4'-P energy: -50.622
tors. eta vs tors. theta energy: -111.206
Dist. restrs. and SS energy: 1.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 482
Temperature: 1.200000
Total energy: -1090.956059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.956059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.504287 (E_RNA)
where:
Base-Base interactions energy: -797.558
where: short stacking energy: -303.801
Base-Backbone interact. energy: 2.409
local terms energy: -298.355043
where:
bonds (distance) C4'-P energy: -46.380
bonds (distance) P-C4' energy: -55.742
flat angles C4'-P-C4' energy: -58.974
flat angles P-C4'-P energy: -45.550
tors. eta vs tors. theta energy: -91.709
Dist. restrs. and SS energy: 2.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 482
Temperature: 1.250000
Total energy: -1102.126457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.126457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.653736 (E_RNA)
where:
Base-Base interactions energy: -803.277
where: short stacking energy: -315.014
Base-Backbone interact. energy: -0.329
local terms energy: -300.047768
where:
bonds (distance) C4'-P energy: -54.985
bonds (distance) P-C4' energy: -59.363
flat angles C4'-P-C4' energy: -52.318
flat angles P-C4'-P energy: -44.415
tors. eta vs tors. theta energy: -88.966
Dist. restrs. and SS energy: 1.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -1002.023080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.023080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.518165 (E_RNA)
where:
Base-Base interactions energy: -737.175
where: short stacking energy: -300.438
Base-Backbone interact. energy: 1.318
local terms energy: -268.661131
where:
bonds (distance) C4'-P energy: -48.972
bonds (distance) P-C4' energy: -47.851
flat angles C4'-P-C4' energy: -61.565
flat angles P-C4'-P energy: -27.834
tors. eta vs tors. theta energy: -82.440
Dist. restrs. and SS energy: 2.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -882.339273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.339273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.900760 (E_RNA)
where:
Base-Base interactions energy: -650.040
where: short stacking energy: -248.886
Base-Backbone interact. energy: -1.514
local terms energy: -241.346622
where:
bonds (distance) C4'-P energy: -41.871
bonds (distance) P-C4' energy: -52.992
flat angles C4'-P-C4' energy: -45.375
flat angles P-C4'-P energy: -35.664
tors. eta vs tors. theta energy: -65.445
Dist. restrs. and SS energy: 10.561 (S_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: 483
Temperature: 0.900000
Total energy: -1289.647911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.647911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.242390 (E_RNA)
where:
Base-Base interactions energy: -918.418
where: short stacking energy: -376.401
Base-Backbone interact. energy: -0.981
local terms energy: -370.842741
where:
bonds (distance) C4'-P energy: -69.080
bonds (distance) P-C4' energy: -67.840
flat angles C4'-P-C4' energy: -80.624
flat angles P-C4'-P energy: -48.344
tors. eta vs tors. theta energy: -104.955
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: 2, replica: 7
=====================================
Write number: 483
Temperature: 0.950000
Total energy: -1277.663177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.663177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.345719 (E_RNA)
where:
Base-Base interactions energy: -907.819
where: short stacking energy: -370.501
Base-Backbone interact. energy: 0.739
local terms energy: -371.266429
where:
bonds (distance) C4'-P energy: -60.509
bonds (distance) P-C4' energy: -64.884
flat angles C4'-P-C4' energy: -70.581
flat angles P-C4'-P energy: -58.214
tors. eta vs tors. theta energy: -117.079
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: 3, replica: 2
=====================================
Write number: 483
Temperature: 1.000000
Total energy: -1241.959060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.959060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.825468 (E_RNA)
where:
Base-Base interactions energy: -878.041
where: short stacking energy: -369.922
Base-Backbone interact. energy: 1.268
local terms energy: -366.052428
where:
bonds (distance) C4'-P energy: -63.397
bonds (distance) P-C4' energy: -64.004
flat angles C4'-P-C4' energy: -64.943
flat angles P-C4'-P energy: -61.407
tors. eta vs tors. theta energy: -112.301
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: 4, replica: 6
=====================================
Write number: 483
Temperature: 1.050000
Total energy: -1226.110373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.110373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.122941 (E_RNA)
where:
Base-Base interactions energy: -879.157
where: short stacking energy: -327.914
Base-Backbone interact. energy: -0.803
local terms energy: -347.163103
where:
bonds (distance) C4'-P energy: -62.836
bonds (distance) P-C4' energy: -67.973
flat angles C4'-P-C4' energy: -73.643
flat angles P-C4'-P energy: -46.335
tors. eta vs tors. theta energy: -96.376
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: 5, replica: 5
=====================================
Write number: 483
Temperature: 1.100000
Total energy: -1197.949047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.949047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.557240 (E_RNA)
where:
Base-Base interactions energy: -849.166
where: short stacking energy: -347.172
Base-Backbone interact. energy: -0.155
local terms energy: -350.236201
where:
bonds (distance) C4'-P energy: -53.768
bonds (distance) P-C4' energy: -66.636
flat angles C4'-P-C4' energy: -77.881
flat angles P-C4'-P energy: -50.559
tors. eta vs tors. theta energy: -101.392
Dist. restrs. and SS energy: 1.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 483
Temperature: 1.150000
Total energy: -1167.469660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.469660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.422461 (E_RNA)
where:
Base-Base interactions energy: -829.501
where: short stacking energy: -337.647
Base-Backbone interact. energy: -1.418
local terms energy: -337.503936
where:
bonds (distance) C4'-P energy: -63.284
bonds (distance) P-C4' energy: -60.606
flat angles C4'-P-C4' energy: -64.414
flat angles P-C4'-P energy: -44.371
tors. eta vs tors. theta energy: -104.828
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: 7, replica: 9
=====================================
Write number: 483
Temperature: 1.200000
Total energy: -1126.235139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.235139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.579271 (E_RNA)
where:
Base-Base interactions energy: -807.416
where: short stacking energy: -319.853
Base-Backbone interact. energy: -0.982
local terms energy: -320.162755
where:
bonds (distance) C4'-P energy: -58.844
bonds (distance) P-C4' energy: -50.436
flat angles C4'-P-C4' energy: -63.647
flat angles P-C4'-P energy: -48.022
tors. eta vs tors. theta energy: -99.213
Dist. restrs. and SS energy: 1.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 483
Temperature: 1.250000
Total energy: -1063.265700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.265700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.382187 (E_RNA)
where:
Base-Base interactions energy: -762.662
where: short stacking energy: -298.746
Base-Backbone interact. energy: -0.005
local terms energy: -301.714863
where:
bonds (distance) C4'-P energy: -48.079
bonds (distance) P-C4' energy: -59.428
flat angles C4'-P-C4' energy: -62.459
flat angles P-C4'-P energy: -44.378
tors. eta vs tors. theta energy: -87.371
Dist. restrs. and SS energy: 1.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 483
Temperature: 1.300000
Total energy: -990.852250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.852250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.239272 (E_RNA)
where:
Base-Base interactions energy: -724.797
where: short stacking energy: -278.317
Base-Backbone interact. energy: -1.626
local terms energy: -266.816271
where:
bonds (distance) C4'-P energy: -47.193
bonds (distance) P-C4' energy: -41.528
flat angles C4'-P-C4' energy: -55.245
flat angles P-C4'-P energy: -41.542
tors. eta vs tors. theta energy: -81.308
Dist. restrs. and SS energy: 2.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -918.868238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.868238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.236380 (E_RNA)
where:
Base-Base interactions energy: -654.667
where: short stacking energy: -264.052
Base-Backbone interact. energy: 0.115
local terms energy: -272.683869
where:
bonds (distance) C4'-P energy: -51.721
bonds (distance) P-C4' energy: -58.289
flat angles C4'-P-C4' energy: -53.350
flat angles P-C4'-P energy: -39.285
tors. eta vs tors. theta energy: -70.040
Dist. restrs. and SS energy: 8.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -1306.142986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.142986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.639378 (E_RNA)
where:
Base-Base interactions energy: -922.298
where: short stacking energy: -373.902
Base-Backbone interact. energy: 3.417
local terms energy: -387.758477
where:
bonds (distance) C4'-P energy: -65.260
bonds (distance) P-C4' energy: -75.996
flat angles C4'-P-C4' energy: -74.652
flat angles P-C4'-P energy: -57.086
tors. eta vs tors. theta energy: -114.765
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: 2, replica: 7
=====================================
Write number: 484
Temperature: 0.950000
Total energy: -1272.158033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.158033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.654860 (E_RNA)
where:
Base-Base interactions energy: -899.179
where: short stacking energy: -367.120
Base-Backbone interact. energy: -0.124
local terms energy: -374.351599
where:
bonds (distance) C4'-P energy: -68.316
bonds (distance) P-C4' energy: -68.602
flat angles C4'-P-C4' energy: -75.893
flat angles P-C4'-P energy: -51.645
tors. eta vs tors. theta energy: -109.894
Dist. restrs. and SS energy: 1.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 484
Temperature: 1.000000
Total energy: -1234.989826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.989826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.936910 (E_RNA)
where:
Base-Base interactions energy: -872.397
where: short stacking energy: -367.311
Base-Backbone interact. energy: -1.013
local terms energy: -362.527341
where:
bonds (distance) C4'-P energy: -57.525
bonds (distance) P-C4' energy: -69.023
flat angles C4'-P-C4' energy: -76.208
flat angles P-C4'-P energy: -48.325
tors. eta vs tors. theta energy: -111.446
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: 4, replica: 6
=====================================
Write number: 484
Temperature: 1.050000
Total energy: -1244.989244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.989244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.619479 (E_RNA)
where:
Base-Base interactions energy: -888.066
where: short stacking energy: -352.756
Base-Backbone interact. energy: -1.986
local terms energy: -355.567655
where:
bonds (distance) C4'-P energy: -55.294
bonds (distance) P-C4' energy: -63.221
flat angles C4'-P-C4' energy: -74.571
flat angles P-C4'-P energy: -53.841
tors. eta vs tors. theta energy: -108.641
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: 5, replica: 5
=====================================
Write number: 484
Temperature: 1.100000
Total energy: -1197.654622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.654622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.428212 (E_RNA)
where:
Base-Base interactions energy: -860.527
where: short stacking energy: -366.486
Base-Backbone interact. energy: -1.087
local terms energy: -337.814471
where:
bonds (distance) C4'-P energy: -48.937
bonds (distance) P-C4' energy: -55.089
flat angles C4'-P-C4' energy: -64.669
flat angles P-C4'-P energy: -55.212
tors. eta vs tors. theta energy: -113.908
Dist. restrs. and SS energy: 1.774 (S_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: 484
Temperature: 1.150000
Total energy: -1154.337578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.337578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.352028 (E_RNA)
where:
Base-Base interactions energy: -817.256
where: short stacking energy: -319.692
Base-Backbone interact. energy: -0.806
local terms energy: -337.289442
where:
bonds (distance) C4'-P energy: -54.240
bonds (distance) P-C4' energy: -62.662
flat angles C4'-P-C4' energy: -69.581
flat angles P-C4'-P energy: -45.695
tors. eta vs tors. theta energy: -105.112
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: 7, replica: 9
=====================================
Write number: 484
Temperature: 1.200000
Total energy: -1096.745901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.745901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.790134 (E_RNA)
where:
Base-Base interactions energy: -786.645
where: short stacking energy: -318.010
Base-Backbone interact. energy: -3.031
local terms energy: -311.113296
where:
bonds (distance) C4'-P energy: -40.457
bonds (distance) P-C4' energy: -56.883
flat angles C4'-P-C4' energy: -75.768
flat angles P-C4'-P energy: -43.316
tors. eta vs tors. theta energy: -94.689
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: 8, replica: 8
=====================================
Write number: 484
Temperature: 1.250000
Total energy: -1079.116363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.116363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.994821 (E_RNA)
where:
Base-Base interactions energy: -773.352
where: short stacking energy: -297.323
Base-Backbone interact. energy: 0.019
local terms energy: -306.662079
where:
bonds (distance) C4'-P energy: -57.112
bonds (distance) P-C4' energy: -47.747
flat angles C4'-P-C4' energy: -60.929
flat angles P-C4'-P energy: -51.553
tors. eta vs tors. theta energy: -89.321
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 484
Temperature: 1.300000
Total energy: -998.738937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.738937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.837381 (E_RNA)
where:
Base-Base interactions energy: -740.024
where: short stacking energy: -280.547
Base-Backbone interact. energy: -0.728
local terms energy: -261.085647
where:
bonds (distance) C4'-P energy: -51.210
bonds (distance) P-C4' energy: -48.029
flat angles C4'-P-C4' energy: -59.401
flat angles P-C4'-P energy: -36.272
tors. eta vs tors. theta energy: -66.174
Dist. restrs. and SS energy: 3.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -907.225786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.225786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.200810 (E_RNA)
where:
Base-Base interactions energy: -678.824
where: short stacking energy: -255.705
Base-Backbone interact. energy: -0.325
local terms energy: -237.052306
where:
bonds (distance) C4'-P energy: -45.078
bonds (distance) P-C4' energy: -45.841
flat angles C4'-P-C4' energy: -51.836
flat angles P-C4'-P energy: -29.887
tors. eta vs tors. theta energy: -64.410
Dist. restrs. and SS energy: 8.975 (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: 4
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -1306.440869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.440869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.725960 (E_RNA)
where:
Base-Base interactions energy: -912.828
where: short stacking energy: -391.489
Base-Backbone interact. energy: -0.369
local terms energy: -393.529033
where:
bonds (distance) C4'-P energy: -61.231
bonds (distance) P-C4' energy: -70.871
flat angles C4'-P-C4' energy: -84.212
flat angles P-C4'-P energy: -61.644
tors. eta vs tors. theta energy: -115.570
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: 7
=====================================
Write number: 485
Temperature: 0.950000
Total energy: -1279.316484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.316484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.016936 (E_RNA)
where:
Base-Base interactions energy: -906.055
where: short stacking energy: -372.692
Base-Backbone interact. energy: -0.613
local terms energy: -373.780483
where:
bonds (distance) C4'-P energy: -60.011
bonds (distance) P-C4' energy: -66.183
flat angles C4'-P-C4' energy: -78.547
flat angles P-C4'-P energy: -53.953
tors. eta vs tors. theta energy: -115.087
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 485
Temperature: 1.000000
Total energy: -1255.253927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.253927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.069170 (E_RNA)
where:
Base-Base interactions energy: -885.411
where: short stacking energy: -364.825
Base-Backbone interact. energy: 3.833
local terms energy: -374.491520
where:
bonds (distance) C4'-P energy: -59.452
bonds (distance) P-C4' energy: -68.675
flat angles C4'-P-C4' energy: -74.829
flat angles P-C4'-P energy: -54.413
tors. eta vs tors. theta energy: -117.123
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: 6
=====================================
Write number: 485
Temperature: 1.050000
Total energy: -1260.656926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.656926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.440867 (E_RNA)
where:
Base-Base interactions energy: -890.168
where: short stacking energy: -362.540
Base-Backbone interact. energy: -0.554
local terms energy: -370.718354
where:
bonds (distance) C4'-P energy: -63.649
bonds (distance) P-C4' energy: -60.558
flat angles C4'-P-C4' energy: -79.765
flat angles P-C4'-P energy: -56.293
tors. eta vs tors. theta energy: -110.453
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 485
Temperature: 1.100000
Total energy: -1185.927053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.927053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.744349 (E_RNA)
where:
Base-Base interactions energy: -848.235
where: short stacking energy: -351.632
Base-Backbone interact. energy: -0.416
local terms energy: -338.093741
where:
bonds (distance) C4'-P energy: -55.412
bonds (distance) P-C4' energy: -56.404
flat angles C4'-P-C4' energy: -76.024
flat angles P-C4'-P energy: -51.860
tors. eta vs tors. theta energy: -98.393
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: 6, replica: 9
=====================================
Write number: 485
Temperature: 1.150000
Total energy: -1150.611549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.611549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.376398 (E_RNA)
where:
Base-Base interactions energy: -814.898
where: short stacking energy: -324.454
Base-Backbone interact. energy: 1.377
local terms energy: -337.855218
where:
bonds (distance) C4'-P energy: -56.489
bonds (distance) P-C4' energy: -68.712
flat angles C4'-P-C4' energy: -71.337
flat angles P-C4'-P energy: -43.834
tors. eta vs tors. theta energy: -97.483
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: 7, replica: 10
=====================================
Write number: 485
Temperature: 1.200000
Total energy: -1113.461729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.461729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.629068 (E_RNA)
where:
Base-Base interactions energy: -804.342
where: short stacking energy: -327.177
Base-Backbone interact. energy: -0.574
local terms energy: -309.713151
where:
bonds (distance) C4'-P energy: -56.485
bonds (distance) P-C4' energy: -62.106
flat angles C4'-P-C4' energy: -56.132
flat angles P-C4'-P energy: -38.893
tors. eta vs tors. theta energy: -96.096
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: 8, replica: 8
=====================================
Write number: 485
Temperature: 1.250000
Total energy: -1116.692091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.692091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.407071 (E_RNA)
where:
Base-Base interactions energy: -790.826
where: short stacking energy: -323.117
Base-Backbone interact. energy: 4.825
local terms energy: -332.405778
where:
bonds (distance) C4'-P energy: -58.342
bonds (distance) P-C4' energy: -64.885
flat angles C4'-P-C4' energy: -66.117
flat angles P-C4'-P energy: -45.610
tors. eta vs tors. theta energy: -97.452
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: 9, replica: 1
=====================================
Write number: 485
Temperature: 1.300000
Total energy: -1002.325259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.325259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.586679 (E_RNA)
where:
Base-Base interactions energy: -731.396
where: short stacking energy: -268.758
Base-Backbone interact. energy: 2.220
local terms energy: -277.410445
where:
bonds (distance) C4'-P energy: -48.628
bonds (distance) P-C4' energy: -63.362
flat angles C4'-P-C4' energy: -66.225
flat angles P-C4'-P energy: -22.189
tors. eta vs tors. theta energy: -77.006
Dist. restrs. and SS energy: 4.261 (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: 3
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -908.799593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.799593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.067561 (E_RNA)
where:
Base-Base interactions energy: -662.082
where: short stacking energy: -240.292
Base-Backbone interact. energy: 0.028
local terms energy: -252.013181
where:
bonds (distance) C4'-P energy: -44.800
bonds (distance) P-C4' energy: -52.875
flat angles C4'-P-C4' energy: -56.334
flat angles P-C4'-P energy: -36.203
tors. eta vs tors. theta energy: -61.801
Dist. restrs. and SS energy: 5.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -1297.454182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.454182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.004015 (E_RNA)
where:
Base-Base interactions energy: -907.898
where: short stacking energy: -376.535
Base-Backbone interact. energy: -0.699
local terms energy: -389.407376
where:
bonds (distance) C4'-P energy: -67.456
bonds (distance) P-C4' energy: -65.449
flat angles C4'-P-C4' energy: -79.961
flat angles P-C4'-P energy: -57.074
tors. eta vs tors. theta energy: -119.467
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: 2, replica: 4
=====================================
Write number: 486
Temperature: 0.950000
Total energy: -1286.206707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.206707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.659476 (E_RNA)
where:
Base-Base interactions energy: -901.547
where: short stacking energy: -379.668
Base-Backbone interact. energy: -0.583
local terms energy: -384.529616
where:
bonds (distance) C4'-P energy: -72.226
bonds (distance) P-C4' energy: -63.595
flat angles C4'-P-C4' energy: -76.310
flat angles P-C4'-P energy: -59.994
tors. eta vs tors. theta energy: -112.405
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: 3, replica: 6
=====================================
Write number: 486
Temperature: 1.000000
Total energy: -1262.847517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.847517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.561418 (E_RNA)
where:
Base-Base interactions energy: -901.377
where: short stacking energy: -375.067
Base-Backbone interact. energy: -1.057
local terms energy: -361.126885
where:
bonds (distance) C4'-P energy: -59.447
bonds (distance) P-C4' energy: -59.382
flat angles C4'-P-C4' energy: -73.396
flat angles P-C4'-P energy: -48.540
tors. eta vs tors. theta energy: -120.361
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: 4, replica: 2
=====================================
Write number: 486
Temperature: 1.050000
Total energy: -1225.255978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.255978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.646136 (E_RNA)
where:
Base-Base interactions energy: -866.697
where: short stacking energy: -355.558
Base-Backbone interact. energy: -0.887
local terms energy: -358.062398
where:
bonds (distance) C4'-P energy: -52.405
bonds (distance) P-C4' energy: -59.399
flat angles C4'-P-C4' energy: -79.735
flat angles P-C4'-P energy: -56.025
tors. eta vs tors. theta energy: -110.499
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: 5, replica: 5
=====================================
Write number: 486
Temperature: 1.100000
Total energy: -1201.983721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.983721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.128707 (E_RNA)
where:
Base-Base interactions energy: -852.745
where: short stacking energy: -344.707
Base-Backbone interact. energy: 0.077
local terms energy: -350.461047
where:
bonds (distance) C4'-P energy: -59.288
bonds (distance) P-C4' energy: -68.962
flat angles C4'-P-C4' energy: -65.328
flat angles P-C4'-P energy: -48.041
tors. eta vs tors. theta energy: -108.843
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: 6, replica: 9
=====================================
Write number: 486
Temperature: 1.150000
Total energy: -1154.458968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.458968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.263486 (E_RNA)
where:
Base-Base interactions energy: -835.543
where: short stacking energy: -348.073
Base-Backbone interact. energy: -0.843
local terms energy: -318.876862
where:
bonds (distance) C4'-P energy: -46.822
bonds (distance) P-C4' energy: -48.512
flat angles C4'-P-C4' energy: -74.485
flat angles P-C4'-P energy: -46.796
tors. eta vs tors. theta energy: -102.261
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 486
Temperature: 1.200000
Total energy: -1136.062653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.062653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.668992 (E_RNA)
where:
Base-Base interactions energy: -808.871
where: short stacking energy: -321.814
Base-Backbone interact. energy: -0.730
local terms energy: -328.068917
where:
bonds (distance) C4'-P energy: -47.044
bonds (distance) P-C4' energy: -58.579
flat angles C4'-P-C4' energy: -72.588
flat angles P-C4'-P energy: -46.998
tors. eta vs tors. theta energy: -102.860
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: 8, replica: 10
=====================================
Write number: 486
Temperature: 1.250000
Total energy: -1088.056119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.056119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.208562 (E_RNA)
where:
Base-Base interactions energy: -784.687
where: short stacking energy: -312.890
Base-Backbone interact. energy: -0.036
local terms energy: -305.486078
where:
bonds (distance) C4'-P energy: -58.331
bonds (distance) P-C4' energy: -42.695
flat angles C4'-P-C4' energy: -62.773
flat angles P-C4'-P energy: -45.281
tors. eta vs tors. theta energy: -96.406
Dist. restrs. and SS energy: 2.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 486
Temperature: 1.300000
Total energy: -941.690707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.690707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.472832 (E_RNA)
where:
Base-Base interactions energy: -675.371
where: short stacking energy: -251.630
Base-Backbone interact. energy: -0.763
local terms energy: -271.339153
where:
bonds (distance) C4'-P energy: -36.159
bonds (distance) P-C4' energy: -64.274
flat angles C4'-P-C4' energy: -57.411
flat angles P-C4'-P energy: -45.024
tors. eta vs tors. theta energy: -68.471
Dist. restrs. and SS energy: 5.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -1001.679045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.679045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.267267 (E_RNA)
where:
Base-Base interactions energy: -717.079
where: short stacking energy: -277.484
Base-Backbone interact. energy: -0.347
local terms energy: -288.841111
where:
bonds (distance) C4'-P energy: -48.235
bonds (distance) P-C4' energy: -58.963
flat angles C4'-P-C4' energy: -61.073
flat angles P-C4'-P energy: -40.791
tors. eta vs tors. theta energy: -79.778
Dist. restrs. and SS energy: 4.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -1280.696009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.696009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.460667 (E_RNA)
where:
Base-Base interactions energy: -892.592
where: short stacking energy: -370.652
Base-Backbone interact. energy: -0.308
local terms energy: -388.560697
where:
bonds (distance) C4'-P energy: -73.709
bonds (distance) P-C4' energy: -65.699
flat angles C4'-P-C4' energy: -81.468
flat angles P-C4'-P energy: -61.570
tors. eta vs tors. theta energy: -106.114
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: 2, replica: 6
=====================================
Write number: 487
Temperature: 0.950000
Total energy: -1291.954219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.954219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.775828 (E_RNA)
where:
Base-Base interactions energy: -919.465
where: short stacking energy: -379.679
Base-Backbone interact. energy: -0.774
local terms energy: -372.536854
where:
bonds (distance) C4'-P energy: -64.940
bonds (distance) P-C4' energy: -64.569
flat angles C4'-P-C4' energy: -71.234
flat angles P-C4'-P energy: -56.590
tors. eta vs tors. theta energy: -115.203
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: 3, replica: 4
=====================================
Write number: 487
Temperature: 1.000000
Total energy: -1270.240573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.240573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.188548 (E_RNA)
where:
Base-Base interactions energy: -907.029
where: short stacking energy: -383.520
Base-Backbone interact. energy: -0.789
local terms energy: -363.369587
where:
bonds (distance) C4'-P energy: -51.673
bonds (distance) P-C4' energy: -56.930
flat angles C4'-P-C4' energy: -79.579
flat angles P-C4'-P energy: -56.096
tors. eta vs tors. theta energy: -119.092
Dist. restrs. and SS energy: 0.948 (S_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: 487
Temperature: 1.050000
Total energy: -1235.011743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.011743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.869400 (E_RNA)
where:
Base-Base interactions energy: -879.368
where: short stacking energy: -352.252
Base-Backbone interact. energy: -0.723
local terms energy: -355.778428
where:
bonds (distance) C4'-P energy: -63.997
bonds (distance) P-C4' energy: -68.395
flat angles C4'-P-C4' energy: -64.360
flat angles P-C4'-P energy: -51.576
tors. eta vs tors. theta energy: -107.451
Dist. restrs. and SS energy: 0.858 (S_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: 487
Temperature: 1.100000
Total energy: -1195.809950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.809950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.712236 (E_RNA)
where:
Base-Base interactions energy: -862.889
where: short stacking energy: -342.137
Base-Backbone interact. energy: 4.755
local terms energy: -338.578111
where:
bonds (distance) C4'-P energy: -63.192
bonds (distance) P-C4' energy: -47.860
flat angles C4'-P-C4' energy: -68.471
flat angles P-C4'-P energy: -55.127
tors. eta vs tors. theta energy: -103.929
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: 6, replica: 9
=====================================
Write number: 487
Temperature: 1.150000
Total energy: -1136.966638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.966638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.195913 (E_RNA)
where:
Base-Base interactions energy: -802.938
where: short stacking energy: -338.326
Base-Backbone interact. energy: -0.596
local terms energy: -334.662254
where:
bonds (distance) C4'-P energy: -59.824
bonds (distance) P-C4' energy: -54.339
flat angles C4'-P-C4' energy: -74.830
flat angles P-C4'-P energy: -42.044
tors. eta vs tors. theta energy: -103.624
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 487
Temperature: 1.200000
Total energy: -1109.101773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.101773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.742215 (E_RNA)
where:
Base-Base interactions energy: -797.551
where: short stacking energy: -322.126
Base-Backbone interact. energy: 0.136
local terms energy: -313.327729
where:
bonds (distance) C4'-P energy: -45.278
bonds (distance) P-C4' energy: -53.431
flat angles C4'-P-C4' energy: -70.112
flat angles P-C4'-P energy: -44.436
tors. eta vs tors. theta energy: -100.071
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: 8, replica: 10
=====================================
Write number: 487
Temperature: 1.250000
Total energy: -1076.208983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.208983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.621692 (E_RNA)
where:
Base-Base interactions energy: -775.216
where: short stacking energy: -304.393
Base-Backbone interact. energy: 2.621
local terms energy: -306.026773
where:
bonds (distance) C4'-P energy: -58.911
bonds (distance) P-C4' energy: -50.485
flat angles C4'-P-C4' energy: -63.484
flat angles P-C4'-P energy: -38.438
tors. eta vs tors. theta energy: -94.709
Dist. restrs. and SS energy: 2.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 487
Temperature: 1.300000
Total energy: -932.185206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.185206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.367037 (E_RNA)
where:
Base-Base interactions energy: -688.546
where: short stacking energy: -241.081
Base-Backbone interact. energy: -2.715
local terms energy: -253.106759
where:
bonds (distance) C4'-P energy: -57.122
bonds (distance) P-C4' energy: -42.517
flat angles C4'-P-C4' energy: -53.384
flat angles P-C4'-P energy: -46.266
tors. eta vs tors. theta energy: -53.819
Dist. restrs. and SS energy: 12.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -1001.818548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.818548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.845043 (E_RNA)
where:
Base-Base interactions energy: -721.708
where: short stacking energy: -289.107
Base-Backbone interact. energy: -1.992
local terms energy: -280.144736
where:
bonds (distance) C4'-P energy: -41.970
bonds (distance) P-C4' energy: -53.999
flat angles C4'-P-C4' energy: -64.999
flat angles P-C4'-P energy: -42.080
tors. eta vs tors. theta energy: -77.096
Dist. restrs. and SS energy: 2.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -1307.837777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.837777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.980992 (E_RNA)
where:
Base-Base interactions energy: -931.251
where: short stacking energy: -387.951
Base-Backbone interact. energy: -0.404
local terms energy: -377.326140
where:
bonds (distance) C4'-P energy: -52.527
bonds (distance) P-C4' energy: -71.108
flat angles C4'-P-C4' energy: -80.255
flat angles P-C4'-P energy: -58.975
tors. eta vs tors. theta energy: -114.460
Dist. restrs. and SS energy: 1.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 488
Temperature: 0.950000
Total energy: -1280.786509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.786509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.527719 (E_RNA)
where:
Base-Base interactions energy: -894.847
where: short stacking energy: -374.551
Base-Backbone interact. energy: -0.613
local terms energy: -386.067462
where:
bonds (distance) C4'-P energy: -64.620
bonds (distance) P-C4' energy: -69.296
flat angles C4'-P-C4' energy: -77.623
flat angles P-C4'-P energy: -59.316
tors. eta vs tors. theta energy: -115.212
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: 3, replica: 4
=====================================
Write number: 488
Temperature: 1.000000
Total energy: -1251.027616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.027616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.112718 (E_RNA)
where:
Base-Base interactions energy: -886.570
where: short stacking energy: -366.572
Base-Backbone interact. energy: 0.042
local terms energy: -365.585278
where:
bonds (distance) C4'-P energy: -64.260
bonds (distance) P-C4' energy: -65.083
flat angles C4'-P-C4' energy: -72.826
flat angles P-C4'-P energy: -52.772
tors. eta vs tors. theta energy: -110.644
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: 4, replica: 2
=====================================
Write number: 488
Temperature: 1.050000
Total energy: -1233.675688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.675688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.311255 (E_RNA)
where:
Base-Base interactions energy: -879.032
where: short stacking energy: -343.758
Base-Backbone interact. energy: -0.438
local terms energy: -355.841836
where:
bonds (distance) C4'-P energy: -65.599
bonds (distance) P-C4' energy: -60.272
flat angles C4'-P-C4' energy: -73.861
flat angles P-C4'-P energy: -56.684
tors. eta vs tors. theta energy: -99.426
Dist. restrs. and SS energy: 1.636 (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: 488
Temperature: 1.100000
Total energy: -1195.676433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.676433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.178223 (E_RNA)
where:
Base-Base interactions energy: -839.929
where: short stacking energy: -338.380
Base-Backbone interact. energy: -0.643
local terms energy: -356.606107
where:
bonds (distance) C4'-P energy: -60.535
bonds (distance) P-C4' energy: -65.245
flat angles C4'-P-C4' energy: -76.777
flat angles P-C4'-P energy: -49.601
tors. eta vs tors. theta energy: -104.448
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: 9
=====================================
Write number: 488
Temperature: 1.150000
Total energy: -1166.634668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.634668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.236574 (E_RNA)
where:
Base-Base interactions energy: -845.276
where: short stacking energy: -333.009
Base-Backbone interact. energy: -0.547
local terms energy: -322.414300
where:
bonds (distance) C4'-P energy: -54.770
bonds (distance) P-C4' energy: -52.815
flat angles C4'-P-C4' energy: -71.940
flat angles P-C4'-P energy: -44.696
tors. eta vs tors. theta energy: -98.194
Dist. restrs. and SS energy: 1.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 488
Temperature: 1.200000
Total energy: -1084.214638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.214638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.851760 (E_RNA)
where:
Base-Base interactions energy: -787.295
where: short stacking energy: -310.854
Base-Backbone interact. energy: -0.943
local terms energy: -296.613945
where:
bonds (distance) C4'-P energy: -49.968
bonds (distance) P-C4' energy: -49.983
flat angles C4'-P-C4' energy: -66.021
flat angles P-C4'-P energy: -42.695
tors. eta vs tors. theta energy: -87.947
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: 10
=====================================
Write number: 488
Temperature: 1.250000
Total energy: -1081.656521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.656521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.414198 (E_RNA)
where:
Base-Base interactions energy: -776.904
where: short stacking energy: -302.523
Base-Backbone interact. energy: -0.298
local terms energy: -305.211752
where:
bonds (distance) C4'-P energy: -60.302
bonds (distance) P-C4' energy: -54.355
flat angles C4'-P-C4' energy: -55.355
flat angles P-C4'-P energy: -45.889
tors. eta vs tors. theta energy: -89.310
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: 1
=====================================
Write number: 488
Temperature: 1.300000
Total energy: -1037.752501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.752501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.129820 (E_RNA)
where:
Base-Base interactions energy: -743.488
where: short stacking energy: -298.546
Base-Backbone interact. energy: 1.057
local terms energy: -300.698288
where:
bonds (distance) C4'-P energy: -61.461
bonds (distance) P-C4' energy: -55.897
flat angles C4'-P-C4' energy: -57.140
flat angles P-C4'-P energy: -43.831
tors. eta vs tors. theta energy: -82.369
Dist. restrs. and SS energy: 5.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -917.031227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.031227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.486012 (E_RNA)
where:
Base-Base interactions energy: -660.879
where: short stacking energy: -255.956
Base-Backbone interact. energy: 0.698
local terms energy: -268.304055
where:
bonds (distance) C4'-P energy: -37.986
bonds (distance) P-C4' energy: -59.783
flat angles C4'-P-C4' energy: -59.263
flat angles P-C4'-P energy: -47.021
tors. eta vs tors. theta energy: -64.250
Dist. restrs. and SS energy: 11.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -1320.900755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.900755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.334020 (E_RNA)
where:
Base-Base interactions energy: -929.265
where: short stacking energy: -385.416
Base-Backbone interact. energy: -2.261
local terms energy: -389.902412
where:
bonds (distance) C4'-P energy: -71.306
bonds (distance) P-C4' energy: -66.452
flat angles C4'-P-C4' energy: -79.180
flat angles P-C4'-P energy: -56.100
tors. eta vs tors. theta energy: -116.864
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 489
Temperature: 0.950000
Total energy: -1267.962308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.962308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.792408 (E_RNA)
where:
Base-Base interactions energy: -910.660
where: short stacking energy: -379.392
Base-Backbone interact. energy: -0.635
local terms energy: -357.497893
where:
bonds (distance) C4'-P energy: -55.259
bonds (distance) P-C4' energy: -62.152
flat angles C4'-P-C4' energy: -76.965
flat angles P-C4'-P energy: -50.350
tors. eta vs tors. theta energy: -112.772
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: 3, replica: 4
=====================================
Write number: 489
Temperature: 1.000000
Total energy: -1246.075485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.075485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.909067 (E_RNA)
where:
Base-Base interactions energy: -864.121
where: short stacking energy: -345.431
Base-Backbone interact. energy: -0.741
local terms energy: -382.046654
where:
bonds (distance) C4'-P energy: -72.401
bonds (distance) P-C4' energy: -72.111
flat angles C4'-P-C4' energy: -77.249
flat angles P-C4'-P energy: -53.524
tors. eta vs tors. theta energy: -106.762
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: 4, replica: 2
=====================================
Write number: 489
Temperature: 1.050000
Total energy: -1211.205867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.205867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.514585 (E_RNA)
where:
Base-Base interactions energy: -863.256
where: short stacking energy: -357.625
Base-Backbone interact. energy: -0.729
local terms energy: -348.529618
where:
bonds (distance) C4'-P energy: -49.412
bonds (distance) P-C4' energy: -53.945
flat angles C4'-P-C4' energy: -73.771
flat angles P-C4'-P energy: -56.563
tors. eta vs tors. theta energy: -114.839
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: 5, replica: 5
=====================================
Write number: 489
Temperature: 1.100000
Total energy: -1202.600708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.600708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.567116 (E_RNA)
where:
Base-Base interactions energy: -852.434
where: short stacking energy: -341.848
Base-Backbone interact. energy: -0.694
local terms energy: -350.438757
where:
bonds (distance) C4'-P energy: -47.026
bonds (distance) P-C4' energy: -75.155
flat angles C4'-P-C4' energy: -72.336
flat angles P-C4'-P energy: -46.761
tors. eta vs tors. theta energy: -109.161
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: 6, replica: 9
=====================================
Write number: 489
Temperature: 1.150000
Total energy: -1164.036379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.036379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.144943 (E_RNA)
where:
Base-Base interactions energy: -847.432
where: short stacking energy: -345.085
Base-Backbone interact. energy: -0.390
local terms energy: -317.323577
where:
bonds (distance) C4'-P energy: -41.077
bonds (distance) P-C4' energy: -54.512
flat angles C4'-P-C4' energy: -73.042
flat angles P-C4'-P energy: -48.658
tors. eta vs tors. theta energy: -100.033
Dist. restrs. and SS energy: 1.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 489
Temperature: 1.200000
Total energy: -1102.920515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.920515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.684627 (E_RNA)
where:
Base-Base interactions energy: -781.559
where: short stacking energy: -315.954
Base-Backbone interact. energy: -0.111
local terms energy: -322.014375
where:
bonds (distance) C4'-P energy: -58.280
bonds (distance) P-C4' energy: -57.215
flat angles C4'-P-C4' energy: -64.470
flat angles P-C4'-P energy: -49.238
tors. eta vs tors. theta energy: -92.812
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 489
Temperature: 1.250000
Total energy: -1082.670472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.670472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.329790 (E_RNA)
where:
Base-Base interactions energy: -760.009
where: short stacking energy: -304.301
Base-Backbone interact. energy: -1.461
local terms energy: -322.860122
where:
bonds (distance) C4'-P energy: -67.195
bonds (distance) P-C4' energy: -48.374
flat angles C4'-P-C4' energy: -66.256
flat angles P-C4'-P energy: -49.166
tors. eta vs tors. theta energy: -91.869
Dist. restrs. and SS energy: 1.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 489
Temperature: 1.300000
Total energy: -1000.996287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.996287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.417722 (E_RNA)
where:
Base-Base interactions energy: -741.848
where: short stacking energy: -278.085
Base-Backbone interact. energy: -2.255
local terms energy: -259.314687
where:
bonds (distance) C4'-P energy: -37.432
bonds (distance) P-C4' energy: -54.014
flat angles C4'-P-C4' energy: -61.045
flat angles P-C4'-P energy: -33.337
tors. eta vs tors. theta energy: -73.486
Dist. restrs. and SS energy: 2.421 (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: 3
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -896.186175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.186175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.865459 (E_RNA)
where:
Base-Base interactions energy: -645.526
where: short stacking energy: -250.777
Base-Backbone interact. energy: -0.636
local terms energy: -259.703853
where:
bonds (distance) C4'-P energy: -40.420
bonds (distance) P-C4' energy: -46.011
flat angles C4'-P-C4' energy: -68.611
flat angles P-C4'-P energy: -33.380
tors. eta vs tors. theta energy: -71.283
Dist. restrs. and SS energy: 9.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -1312.551261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.551261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.151140 (E_RNA)
where:
Base-Base interactions energy: -922.479
where: short stacking energy: -369.776
Base-Backbone interact. energy: -0.866
local terms energy: -389.806788
where:
bonds (distance) C4'-P energy: -74.722
bonds (distance) P-C4' energy: -68.308
flat angles C4'-P-C4' energy: -69.448
flat angles P-C4'-P energy: -60.080
tors. eta vs tors. theta energy: -117.249
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: 2, replica: 7
=====================================
Write number: 490
Temperature: 0.950000
Total energy: -1246.785567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.785567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.668470 (E_RNA)
where:
Base-Base interactions energy: -867.813
where: short stacking energy: -352.189
Base-Backbone interact. energy: -0.442
local terms energy: -379.413381
where:
bonds (distance) C4'-P energy: -60.420
bonds (distance) P-C4' energy: -69.926
flat angles C4'-P-C4' energy: -78.844
flat angles P-C4'-P energy: -57.623
tors. eta vs tors. theta energy: -112.600
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 490
Temperature: 1.000000
Total energy: -1248.085828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.085828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.563656 (E_RNA)
where:
Base-Base interactions energy: -881.709
where: short stacking energy: -372.479
Base-Backbone interact. energy: -1.204
local terms energy: -365.649958
where:
bonds (distance) C4'-P energy: -63.406
bonds (distance) P-C4' energy: -56.481
flat angles C4'-P-C4' energy: -78.624
flat angles P-C4'-P energy: -51.461
tors. eta vs tors. theta energy: -115.677
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: 4, replica: 2
=====================================
Write number: 490
Temperature: 1.050000
Total energy: -1211.331958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.331958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.101789 (E_RNA)
where:
Base-Base interactions energy: -848.692
where: short stacking energy: -351.636
Base-Backbone interact. energy: -0.561
local terms energy: -362.848924
where:
bonds (distance) C4'-P energy: -65.167
bonds (distance) P-C4' energy: -57.607
flat angles C4'-P-C4' energy: -76.062
flat angles P-C4'-P energy: -49.004
tors. eta vs tors. theta energy: -115.008
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: 5, replica: 9
=====================================
Write number: 490
Temperature: 1.100000
Total energy: -1187.520835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.520835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.704304 (E_RNA)
where:
Base-Base interactions energy: -846.882
where: short stacking energy: -348.790
Base-Backbone interact. energy: -0.425
local terms energy: -341.397480
where:
bonds (distance) C4'-P energy: -59.620
bonds (distance) P-C4' energy: -56.715
flat angles C4'-P-C4' energy: -73.685
flat angles P-C4'-P energy: -46.111
tors. eta vs tors. theta energy: -105.266
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: 6, replica: 5
=====================================
Write number: 490
Temperature: 1.150000
Total energy: -1173.719608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.719608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.300107 (E_RNA)
where:
Base-Base interactions energy: -840.003
where: short stacking energy: -349.017
Base-Backbone interact. energy: 0.075
local terms energy: -335.371291
where:
bonds (distance) C4'-P energy: -54.618
bonds (distance) P-C4' energy: -58.029
flat angles C4'-P-C4' energy: -68.910
flat angles P-C4'-P energy: -47.968
tors. eta vs tors. theta energy: -105.846
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: 8
=====================================
Write number: 490
Temperature: 1.200000
Total energy: -1097.560615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.560615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.004850 (E_RNA)
where:
Base-Base interactions energy: -784.362
where: short stacking energy: -298.127
Base-Backbone interact. energy: 1.363
local terms energy: -316.005694
where:
bonds (distance) C4'-P energy: -53.165
bonds (distance) P-C4' energy: -72.326
flat angles C4'-P-C4' energy: -62.806
flat angles P-C4'-P energy: -47.911
tors. eta vs tors. theta energy: -79.798
Dist. restrs. and SS energy: 1.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 490
Temperature: 1.250000
Total energy: -1109.169634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.169634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.734973 (E_RNA)
where:
Base-Base interactions energy: -781.175
where: short stacking energy: -304.513
Base-Backbone interact. energy: 4.304
local terms energy: -332.863621
where:
bonds (distance) C4'-P energy: -61.010
bonds (distance) P-C4' energy: -64.007
flat angles C4'-P-C4' energy: -70.204
flat angles P-C4'-P energy: -42.028
tors. eta vs tors. theta energy: -95.615
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: 1
=====================================
Write number: 490
Temperature: 1.300000
Total energy: -1035.851402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.851402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.446797 (E_RNA)
where:
Base-Base interactions energy: -739.379
where: short stacking energy: -285.440
Base-Backbone interact. energy: -0.353
local terms energy: -298.714660
where:
bonds (distance) C4'-P energy: -56.440
bonds (distance) P-C4' energy: -48.641
flat angles C4'-P-C4' energy: -64.588
flat angles P-C4'-P energy: -42.892
tors. eta vs tors. theta energy: -86.153
Dist. restrs. and SS energy: 2.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -932.704887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.704887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.140969 (E_RNA)
where:
Base-Base interactions energy: -675.283
where: short stacking energy: -262.488
Base-Backbone interact. energy: 0.629
local terms energy: -269.509165
where:
bonds (distance) C4'-P energy: -56.339
bonds (distance) P-C4' energy: -43.656
flat angles C4'-P-C4' energy: -58.527
flat angles P-C4'-P energy: -39.109
tors. eta vs tors. theta energy: -71.878
Dist. restrs. and SS energy: 11.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -1293.996363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.996363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.519676 (E_RNA)
where:
Base-Base interactions energy: -911.962
where: short stacking energy: -377.357
Base-Backbone interact. energy: -0.974
local terms energy: -381.583749
where:
bonds (distance) C4'-P energy: -63.039
bonds (distance) P-C4' energy: -65.972
flat angles C4'-P-C4' energy: -86.033
flat angles P-C4'-P energy: -50.240
tors. eta vs tors. theta energy: -116.301
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: 2, replica: 7
=====================================
Write number: 491
Temperature: 0.950000
Total energy: -1276.188255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.188255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.961227 (E_RNA)
where:
Base-Base interactions energy: -901.121
where: short stacking energy: -373.952
Base-Backbone interact. energy: -0.783
local terms energy: -375.056931
where:
bonds (distance) C4'-P energy: -66.170
bonds (distance) P-C4' energy: -67.743
flat angles C4'-P-C4' energy: -80.143
flat angles P-C4'-P energy: -49.494
tors. eta vs tors. theta energy: -111.507
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 491
Temperature: 1.000000
Total energy: -1252.284102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.284102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.715447 (E_RNA)
where:
Base-Base interactions energy: -879.432
where: short stacking energy: -366.855
Base-Backbone interact. energy: 0.173
local terms energy: -374.456157
where:
bonds (distance) C4'-P energy: -70.525
bonds (distance) P-C4' energy: -59.315
flat angles C4'-P-C4' energy: -75.450
flat angles P-C4'-P energy: -56.235
tors. eta vs tors. theta energy: -112.931
Dist. restrs. and SS energy: 1.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 491
Temperature: 1.050000
Total energy: -1217.554452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.554452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.601062 (E_RNA)
where:
Base-Base interactions energy: -873.529
where: short stacking energy: -348.543
Base-Backbone interact. energy: 0.056
local terms energy: -345.127609
where:
bonds (distance) C4'-P energy: -62.635
bonds (distance) P-C4' energy: -64.227
flat angles C4'-P-C4' energy: -71.431
flat angles P-C4'-P energy: -45.990
tors. eta vs tors. theta energy: -100.844
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: 5, replica: 9
=====================================
Write number: 491
Temperature: 1.100000
Total energy: -1199.854053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.854053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.600071 (E_RNA)
where:
Base-Base interactions energy: -844.991
where: short stacking energy: -349.173
Base-Backbone interact. energy: 3.541
local terms energy: -359.149791
where:
bonds (distance) C4'-P energy: -62.110
bonds (distance) P-C4' energy: -61.783
flat angles C4'-P-C4' energy: -76.459
flat angles P-C4'-P energy: -53.818
tors. eta vs tors. theta energy: -104.980
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: 6, replica: 8
=====================================
Write number: 491
Temperature: 1.150000
Total energy: -1146.580758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.580758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.829662 (E_RNA)
where:
Base-Base interactions energy: -819.233
where: short stacking energy: -324.081
Base-Backbone interact. energy: -0.605
local terms energy: -327.992028
where:
bonds (distance) C4'-P energy: -53.178
bonds (distance) P-C4' energy: -49.018
flat angles C4'-P-C4' energy: -75.934
flat angles P-C4'-P energy: -50.601
tors. eta vs tors. theta energy: -99.261
Dist. restrs. and SS energy: 1.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 491
Temperature: 1.200000
Total energy: -1143.375799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.375799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.158412 (E_RNA)
where:
Base-Base interactions energy: -821.006
where: short stacking energy: -337.553
Base-Backbone interact. energy: -0.500
local terms energy: -326.651934
where:
bonds (distance) C4'-P energy: -59.173
bonds (distance) P-C4' energy: -55.578
flat angles C4'-P-C4' energy: -70.345
flat angles P-C4'-P energy: -34.847
tors. eta vs tors. theta energy: -106.708
Dist. restrs. and SS energy: 4.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 491
Temperature: 1.250000
Total energy: -1036.042917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.042917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.981623 (E_RNA)
where:
Base-Base interactions energy: -748.213
where: short stacking energy: -301.742
Base-Backbone interact. energy: -1.043
local terms energy: -288.725623
where:
bonds (distance) C4'-P energy: -46.746
bonds (distance) P-C4' energy: -54.580
flat angles C4'-P-C4' energy: -66.200
flat angles P-C4'-P energy: -38.170
tors. eta vs tors. theta energy: -83.029
Dist. restrs. and SS energy: 1.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 491
Temperature: 1.300000
Total energy: -1058.243588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.243588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.503170 (E_RNA)
where:
Base-Base interactions energy: -765.844
where: short stacking energy: -285.554
Base-Backbone interact. energy: 0.903
local terms energy: -295.562443
where:
bonds (distance) C4'-P energy: -54.567
bonds (distance) P-C4' energy: -58.148
flat angles C4'-P-C4' energy: -59.704
flat angles P-C4'-P energy: -37.603
tors. eta vs tors. theta energy: -85.540
Dist. restrs. and SS energy: 2.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -911.865545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.865545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.977802 (E_RNA)
where:
Base-Base interactions energy: -661.054
where: short stacking energy: -240.206
Base-Backbone interact. energy: -1.673
local terms energy: -256.251466
where:
bonds (distance) C4'-P energy: -48.223
bonds (distance) P-C4' energy: -50.928
flat angles C4'-P-C4' energy: -57.606
flat angles P-C4'-P energy: -34.779
tors. eta vs tors. theta energy: -64.715
Dist. restrs. and SS energy: 7.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -1282.907662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.907662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.536869 (E_RNA)
where:
Base-Base interactions energy: -914.949
where: short stacking energy: -381.874
Base-Backbone interact. energy: -0.549
local terms energy: -368.038662
where:
bonds (distance) C4'-P energy: -67.173
bonds (distance) P-C4' energy: -60.516
flat angles C4'-P-C4' energy: -81.902
flat angles P-C4'-P energy: -50.166
tors. eta vs tors. theta energy: -108.283
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: 2, replica: 6
=====================================
Write number: 492
Temperature: 0.950000
Total energy: -1274.758534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.758534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.897337 (E_RNA)
where:
Base-Base interactions energy: -905.920
where: short stacking energy: -376.120
Base-Backbone interact. energy: -0.942
local terms energy: -368.034478
where:
bonds (distance) C4'-P energy: -58.232
bonds (distance) P-C4' energy: -66.936
flat angles C4'-P-C4' energy: -69.491
flat angles P-C4'-P energy: -59.706
tors. eta vs tors. theta energy: -113.669
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 492
Temperature: 1.000000
Total energy: -1235.955552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.955552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.373913 (E_RNA)
where:
Base-Base interactions energy: -877.138
where: short stacking energy: -355.403
Base-Backbone interact. energy: 0.310
local terms energy: -360.545746
where:
bonds (distance) C4'-P energy: -61.955
bonds (distance) P-C4' energy: -66.033
flat angles C4'-P-C4' energy: -74.389
flat angles P-C4'-P energy: -48.099
tors. eta vs tors. theta energy: -110.071
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: 4, replica: 4
=====================================
Write number: 492
Temperature: 1.050000
Total energy: -1244.017970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.017970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.534383 (E_RNA)
where:
Base-Base interactions energy: -878.170
where: short stacking energy: -356.455
Base-Backbone interact. energy: -0.247
local terms energy: -366.117144
where:
bonds (distance) C4'-P energy: -62.861
bonds (distance) P-C4' energy: -69.661
flat angles C4'-P-C4' energy: -78.683
flat angles P-C4'-P energy: -51.291
tors. eta vs tors. theta energy: -103.622
Dist. restrs. and SS energy: 0.516 (S_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: 492
Temperature: 1.100000
Total energy: -1191.447917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.447917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.312833 (E_RNA)
where:
Base-Base interactions energy: -867.147
where: short stacking energy: -346.760
Base-Backbone interact. energy: 1.065
local terms energy: -326.231245
where:
bonds (distance) C4'-P energy: -53.184
bonds (distance) P-C4' energy: -54.157
flat angles C4'-P-C4' energy: -62.885
flat angles P-C4'-P energy: -51.010
tors. eta vs tors. theta energy: -104.995
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: 6, replica: 8
=====================================
Write number: 492
Temperature: 1.150000
Total energy: -1124.155704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.155704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.448926 (E_RNA)
where:
Base-Base interactions energy: -792.504
where: short stacking energy: -330.404
Base-Backbone interact. energy: -0.875
local terms energy: -332.069585
where:
bonds (distance) C4'-P energy: -58.650
bonds (distance) P-C4' energy: -58.022
flat angles C4'-P-C4' energy: -67.305
flat angles P-C4'-P energy: -56.643
tors. eta vs tors. theta energy: -91.450
Dist. restrs. and SS energy: 1.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 492
Temperature: 1.200000
Total energy: -1088.018861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.018861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.260063 (E_RNA)
where:
Base-Base interactions energy: -790.624
where: short stacking energy: -302.033
Base-Backbone interact. energy: -0.331
local terms energy: -298.305008
where:
bonds (distance) C4'-P energy: -36.993
bonds (distance) P-C4' energy: -56.968
flat angles C4'-P-C4' energy: -73.130
flat angles P-C4'-P energy: -38.811
tors. eta vs tors. theta energy: -92.403
Dist. restrs. and SS energy: 1.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 492
Temperature: 1.250000
Total energy: -1038.321345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.321345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.742531 (E_RNA)
where:
Base-Base interactions energy: -739.968
where: short stacking energy: -282.359
Base-Backbone interact. energy: -0.863
local terms energy: -299.911586
where:
bonds (distance) C4'-P energy: -48.774
bonds (distance) P-C4' energy: -54.570
flat angles C4'-P-C4' energy: -64.738
flat angles P-C4'-P energy: -41.616
tors. eta vs tors. theta energy: -90.214
Dist. restrs. and SS energy: 2.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 492
Temperature: 1.300000
Total energy: -1063.926520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.926520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.161493 (E_RNA)
where:
Base-Base interactions energy: -778.233
where: short stacking energy: -300.570
Base-Backbone interact. energy: -0.055
local terms energy: -286.873240
where:
bonds (distance) C4'-P energy: -41.550
bonds (distance) P-C4' energy: -54.795
flat angles C4'-P-C4' energy: -65.741
flat angles P-C4'-P energy: -38.415
tors. eta vs tors. theta energy: -86.372
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: 10, replica: 3
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -892.728627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.728627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.872323 (E_RNA)
where:
Base-Base interactions energy: -644.293
where: short stacking energy: -238.669
Base-Backbone interact. energy: 6.163
local terms energy: -267.742328
where:
bonds (distance) C4'-P energy: -48.358
bonds (distance) P-C4' energy: -54.896
flat angles C4'-P-C4' energy: -58.123
flat angles P-C4'-P energy: -45.807
tors. eta vs tors. theta energy: -60.558
Dist. restrs. and SS energy: 13.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -1294.429810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.429810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.994311 (E_RNA)
where:
Base-Base interactions energy: -909.680
where: short stacking energy: -382.698
Base-Backbone interact. energy: -0.213
local terms energy: -385.101274
where:
bonds (distance) C4'-P energy: -63.324
bonds (distance) P-C4' energy: -72.112
flat angles C4'-P-C4' energy: -78.117
flat angles P-C4'-P energy: -52.710
tors. eta vs tors. theta energy: -118.837
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: 2, replica: 6
=====================================
Write number: 493
Temperature: 0.950000
Total energy: -1251.386471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.386471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.872978 (E_RNA)
where:
Base-Base interactions energy: -880.688
where: short stacking energy: -367.766
Base-Backbone interact. energy: -0.702
local terms energy: -370.482633
where:
bonds (distance) C4'-P energy: -59.372
bonds (distance) P-C4' energy: -62.595
flat angles C4'-P-C4' energy: -71.483
flat angles P-C4'-P energy: -59.425
tors. eta vs tors. theta energy: -117.607
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: 3, replica: 2
=====================================
Write number: 493
Temperature: 1.000000
Total energy: -1272.365430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.365430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.776368 (E_RNA)
where:
Base-Base interactions energy: -899.596
where: short stacking energy: -384.048
Base-Backbone interact. energy: -0.501
local terms energy: -372.679897
where:
bonds (distance) C4'-P energy: -63.989
bonds (distance) P-C4' energy: -59.103
flat angles C4'-P-C4' energy: -83.888
flat angles P-C4'-P energy: -49.009
tors. eta vs tors. theta energy: -116.690
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: 4, replica: 4
=====================================
Write number: 493
Temperature: 1.050000
Total energy: -1210.694505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.694505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.136683 (E_RNA)
where:
Base-Base interactions energy: -857.286
where: short stacking energy: -342.109
Base-Backbone interact. energy: -0.684
local terms energy: -355.167027
where:
bonds (distance) C4'-P energy: -65.276
bonds (distance) P-C4' energy: -62.992
flat angles C4'-P-C4' energy: -74.161
flat angles P-C4'-P energy: -45.937
tors. eta vs tors. theta energy: -106.801
Dist. restrs. and SS energy: 2.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 493
Temperature: 1.100000
Total energy: -1174.006777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.006777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.028929 (E_RNA)
where:
Base-Base interactions energy: -838.553
where: short stacking energy: -328.610
Base-Backbone interact. energy: -0.729
local terms energy: -335.746524
where:
bonds (distance) C4'-P energy: -50.945
bonds (distance) P-C4' energy: -61.339
flat angles C4'-P-C4' energy: -69.171
flat angles P-C4'-P energy: -49.145
tors. eta vs tors. theta energy: -105.146
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 493
Temperature: 1.150000
Total energy: -1118.988469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.988469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.952143 (E_RNA)
where:
Base-Base interactions energy: -800.464
where: short stacking energy: -330.987
Base-Backbone interact. energy: -1.461
local terms energy: -318.027645
where:
bonds (distance) C4'-P energy: -56.028
bonds (distance) P-C4' energy: -55.436
flat angles C4'-P-C4' energy: -71.589
flat angles P-C4'-P energy: -43.342
tors. eta vs tors. theta energy: -91.632
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: 7, replica: 5
=====================================
Write number: 493
Temperature: 1.200000
Total energy: -1093.962842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.962842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.930030 (E_RNA)
where:
Base-Base interactions energy: -774.337
where: short stacking energy: -308.204
Base-Backbone interact. energy: -1.360
local terms energy: -320.232742
where:
bonds (distance) C4'-P energy: -68.305
bonds (distance) P-C4' energy: -56.123
flat angles C4'-P-C4' energy: -64.345
flat angles P-C4'-P energy: -44.860
tors. eta vs tors. theta energy: -86.599
Dist. restrs. and SS energy: 1.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 493
Temperature: 1.250000
Total energy: -1076.473568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.473568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.639014 (E_RNA)
where:
Base-Base interactions energy: -783.650
where: short stacking energy: -305.969
Base-Backbone interact. energy: 1.327
local terms energy: -296.315768
where:
bonds (distance) C4'-P energy: -52.424
bonds (distance) P-C4' energy: -61.256
flat angles C4'-P-C4' energy: -52.102
flat angles P-C4'-P energy: -36.687
tors. eta vs tors. theta energy: -93.847
Dist. restrs. and SS energy: 2.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 493
Temperature: 1.300000
Total energy: -1020.683852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.683852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.679392 (E_RNA)
where:
Base-Base interactions energy: -729.669
where: short stacking energy: -287.128
Base-Backbone interact. energy: -0.615
local terms energy: -292.395655
where:
bonds (distance) C4'-P energy: -49.478
bonds (distance) P-C4' energy: -50.494
flat angles C4'-P-C4' energy: -61.265
flat angles P-C4'-P energy: -37.804
tors. eta vs tors. theta energy: -93.355
Dist. restrs. and SS energy: 1.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -932.553683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.553683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.000272 (E_RNA)
where:
Base-Base interactions energy: -677.389
where: short stacking energy: -259.909
Base-Backbone interact. energy: -0.307
local terms energy: -263.303564
where:
bonds (distance) C4'-P energy: -55.563
bonds (distance) P-C4' energy: -55.753
flat angles C4'-P-C4' energy: -59.140
flat angles P-C4'-P energy: -20.012
tors. eta vs tors. theta energy: -72.835
Dist. restrs. and SS energy: 8.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -1287.659700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.659700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.422505 (E_RNA)
where:
Base-Base interactions energy: -900.232
where: short stacking energy: -376.760
Base-Backbone interact. energy: -0.215
local terms energy: -387.975836
where:
bonds (distance) C4'-P energy: -75.195
bonds (distance) P-C4' energy: -69.148
flat angles C4'-P-C4' energy: -76.545
flat angles P-C4'-P energy: -52.420
tors. eta vs tors. theta energy: -114.667
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: 2, replica: 6
=====================================
Write number: 494
Temperature: 0.950000
Total energy: -1277.972127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.972127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.514055 (E_RNA)
where:
Base-Base interactions energy: -898.486
where: short stacking energy: -366.175
Base-Backbone interact. energy: 5.553
local terms energy: -385.581260
where:
bonds (distance) C4'-P energy: -65.511
bonds (distance) P-C4' energy: -74.735
flat angles C4'-P-C4' energy: -84.436
flat angles P-C4'-P energy: -49.182
tors. eta vs tors. theta energy: -111.717
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: 3, replica: 4
=====================================
Write number: 494
Temperature: 1.000000
Total energy: -1239.280078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.280078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.973582 (E_RNA)
where:
Base-Base interactions energy: -886.222
where: short stacking energy: -359.960
Base-Backbone interact. energy: -0.474
local terms energy: -353.277314
where:
bonds (distance) C4'-P energy: -61.860
bonds (distance) P-C4' energy: -65.563
flat angles C4'-P-C4' energy: -70.817
flat angles P-C4'-P energy: -46.831
tors. eta vs tors. theta energy: -108.206
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: 4, replica: 2
=====================================
Write number: 494
Temperature: 1.050000
Total energy: -1217.064988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.064988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.994724 (E_RNA)
where:
Base-Base interactions energy: -853.315
where: short stacking energy: -355.061
Base-Backbone interact. energy: -0.333
local terms energy: -364.346729
where:
bonds (distance) C4'-P energy: -61.465
bonds (distance) P-C4' energy: -70.992
flat angles C4'-P-C4' energy: -68.905
flat angles P-C4'-P energy: -49.392
tors. eta vs tors. theta energy: -113.592
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: 5, replica: 9
=====================================
Write number: 494
Temperature: 1.100000
Total energy: -1171.176734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.176734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.947107 (E_RNA)
where:
Base-Base interactions energy: -825.873
where: short stacking energy: -330.202
Base-Backbone interact. energy: -0.867
local terms energy: -345.206804
where:
bonds (distance) C4'-P energy: -60.580
bonds (distance) P-C4' energy: -61.486
flat angles C4'-P-C4' energy: -64.300
flat angles P-C4'-P energy: -54.097
tors. eta vs tors. theta energy: -104.744
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: 6, replica: 8
=====================================
Write number: 494
Temperature: 1.150000
Total energy: -1135.453459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.453459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.452262 (E_RNA)
where:
Base-Base interactions energy: -809.352
where: short stacking energy: -333.701
Base-Backbone interact. energy: 0.232
local terms energy: -327.332227
where:
bonds (distance) C4'-P energy: -47.554
bonds (distance) P-C4' energy: -63.802
flat angles C4'-P-C4' energy: -63.269
flat angles P-C4'-P energy: -57.011
tors. eta vs tors. theta energy: -95.697
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: 7, replica: 5
=====================================
Write number: 494
Temperature: 1.200000
Total energy: -1100.528987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.528987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.224050 (E_RNA)
where:
Base-Base interactions energy: -784.929
where: short stacking energy: -317.989
Base-Backbone interact. energy: -2.023
local terms energy: -318.271544
where:
bonds (distance) C4'-P energy: -48.543
bonds (distance) P-C4' energy: -61.636
flat angles C4'-P-C4' energy: -71.415
flat angles P-C4'-P energy: -44.410
tors. eta vs tors. theta energy: -92.269
Dist. restrs. and SS energy: 4.695 (S_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: -1070.841200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.841200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.743452 (E_RNA)
where:
Base-Base interactions energy: -765.551
where: short stacking energy: -299.133
Base-Backbone interact. energy: -1.171
local terms energy: -305.021827
where:
bonds (distance) C4'-P energy: -48.150
bonds (distance) P-C4' energy: -58.521
flat angles C4'-P-C4' energy: -63.840
flat angles P-C4'-P energy: -46.227
tors. eta vs tors. theta energy: -88.283
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: 1
=====================================
Write number: 494
Temperature: 1.300000
Total energy: -1006.574875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.574875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.838134 (E_RNA)
where:
Base-Base interactions energy: -722.692
where: short stacking energy: -282.543
Base-Backbone interact. energy: -2.180
local terms energy: -283.966672
where:
bonds (distance) C4'-P energy: -39.152
bonds (distance) P-C4' energy: -57.154
flat angles C4'-P-C4' energy: -65.054
flat angles P-C4'-P energy: -36.331
tors. eta vs tors. theta energy: -86.276
Dist. restrs. and SS energy: 2.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -903.095385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.095385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.139883 (E_RNA)
where:
Base-Base interactions energy: -645.134
where: short stacking energy: -251.500
Base-Backbone interact. energy: -1.187
local terms energy: -271.819277
where:
bonds (distance) C4'-P energy: -57.141
bonds (distance) P-C4' energy: -42.222
flat angles C4'-P-C4' energy: -51.471
flat angles P-C4'-P energy: -43.783
tors. eta vs tors. theta energy: -77.203
Dist. restrs. and SS energy: 15.044 (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: 7
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -1294.227964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.227964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.839346 (E_RNA)
where:
Base-Base interactions energy: -907.008
where: short stacking energy: -384.836
Base-Backbone interact. energy: -0.750
local terms energy: -387.081852
where:
bonds (distance) C4'-P energy: -70.296
bonds (distance) P-C4' energy: -67.163
flat angles C4'-P-C4' energy: -73.922
flat angles P-C4'-P energy: -56.160
tors. eta vs tors. theta energy: -119.541
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: 2, replica: 4
=====================================
Write number: 495
Temperature: 0.950000
Total energy: -1264.818376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.818376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.208529 (E_RNA)
where:
Base-Base interactions energy: -913.221
where: short stacking energy: -373.953
Base-Backbone interact. energy: -1.376
local terms energy: -350.611312
where:
bonds (distance) C4'-P energy: -52.639
bonds (distance) P-C4' energy: -66.702
flat angles C4'-P-C4' energy: -67.548
flat angles P-C4'-P energy: -51.775
tors. eta vs tors. theta energy: -111.947
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: 3, replica: 6
=====================================
Write number: 495
Temperature: 1.000000
Total energy: -1266.504741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.504741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.369609 (E_RNA)
where:
Base-Base interactions energy: -889.770
where: short stacking energy: -363.434
Base-Backbone interact. energy: 2.507
local terms energy: -380.106224
where:
bonds (distance) C4'-P energy: -65.051
bonds (distance) P-C4' energy: -57.911
flat angles C4'-P-C4' energy: -79.775
flat angles P-C4'-P energy: -59.866
tors. eta vs tors. theta energy: -117.504
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: 4, replica: 2
=====================================
Write number: 495
Temperature: 1.050000
Total energy: -1232.133248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.133248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.838526 (E_RNA)
where:
Base-Base interactions energy: -870.699
where: short stacking energy: -344.820
Base-Backbone interact. energy: -2.498
local terms energy: -359.641785
where:
bonds (distance) C4'-P energy: -61.422
bonds (distance) P-C4' energy: -75.264
flat angles C4'-P-C4' energy: -70.660
flat angles P-C4'-P energy: -44.547
tors. eta vs tors. theta energy: -107.749
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: 5, replica: 9
=====================================
Write number: 495
Temperature: 1.100000
Total energy: -1195.108013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.108013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.532818 (E_RNA)
where:
Base-Base interactions energy: -845.077
where: short stacking energy: -347.304
Base-Backbone interact. energy: -3.345
local terms energy: -348.111487
where:
bonds (distance) C4'-P energy: -54.467
bonds (distance) P-C4' energy: -68.130
flat angles C4'-P-C4' energy: -73.178
flat angles P-C4'-P energy: -43.702
tors. eta vs tors. theta energy: -108.634
Dist. restrs. and SS energy: 1.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 495
Temperature: 1.150000
Total energy: -1134.118389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.118389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.440160 (E_RNA)
where:
Base-Base interactions energy: -807.233
where: short stacking energy: -333.573
Base-Backbone interact. energy: 0.595
local terms energy: -329.802457
where:
bonds (distance) C4'-P energy: -48.018
bonds (distance) P-C4' energy: -64.892
flat angles C4'-P-C4' energy: -66.314
flat angles P-C4'-P energy: -52.413
tors. eta vs tors. theta energy: -98.164
Dist. restrs. and SS energy: 2.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 495
Temperature: 1.200000
Total energy: -1088.085257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.085257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.563784 (E_RNA)
where:
Base-Base interactions energy: -783.000
where: short stacking energy: -305.511
Base-Backbone interact. energy: 3.546
local terms energy: -310.110038
where:
bonds (distance) C4'-P energy: -56.556
bonds (distance) P-C4' energy: -53.314
flat angles C4'-P-C4' energy: -73.974
flat angles P-C4'-P energy: -42.039
tors. eta vs tors. theta energy: -84.226
Dist. restrs. and SS energy: 1.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 495
Temperature: 1.250000
Total energy: -1083.153237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.153237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.357997 (E_RNA)
where:
Base-Base interactions energy: -784.560
where: short stacking energy: -314.347
Base-Backbone interact. energy: -0.740
local terms energy: -299.058090
where:
bonds (distance) C4'-P energy: -46.334
bonds (distance) P-C4' energy: -58.970
flat angles C4'-P-C4' energy: -58.587
flat angles P-C4'-P energy: -44.173
tors. eta vs tors. theta energy: -90.994
Dist. restrs. and SS energy: 1.205 (S_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: 495
Temperature: 1.300000
Total energy: -1006.226597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.226597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.705887 (E_RNA)
where:
Base-Base interactions energy: -735.694
where: short stacking energy: -290.310
Base-Backbone interact. energy: -1.008
local terms energy: -272.003806
where:
bonds (distance) C4'-P energy: -49.526
bonds (distance) P-C4' energy: -43.261
flat angles C4'-P-C4' energy: -64.361
flat angles P-C4'-P energy: -43.169
tors. eta vs tors. theta energy: -71.686
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: 10, replica: 3
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -888.257481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.257481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.393409 (E_RNA)
where:
Base-Base interactions energy: -644.452
where: short stacking energy: -242.601
Base-Backbone interact. energy: -1.884
local terms energy: -252.632168
where:
bonds (distance) C4'-P energy: -50.558
bonds (distance) P-C4' energy: -46.780
flat angles C4'-P-C4' energy: -58.058
flat angles P-C4'-P energy: -36.519
tors. eta vs tors. theta energy: -60.718
Dist. restrs. and SS energy: 10.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -1278.730688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.730688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.833104 (E_RNA)
where:
Base-Base interactions energy: -897.210
where: short stacking energy: -386.879
Base-Backbone interact. energy: 0.236
local terms energy: -382.859264
where:
bonds (distance) C4'-P energy: -67.203
bonds (distance) P-C4' energy: -66.574
flat angles C4'-P-C4' energy: -78.833
flat angles P-C4'-P energy: -54.334
tors. eta vs tors. theta energy: -115.916
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: 2, replica: 4
=====================================
Write number: 496
Temperature: 0.950000
Total energy: -1278.607072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.607072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.823603 (E_RNA)
where:
Base-Base interactions energy: -893.539
where: short stacking energy: -373.517
Base-Backbone interact. energy: -0.915
local terms energy: -385.369485
where:
bonds (distance) C4'-P energy: -57.222
bonds (distance) P-C4' energy: -70.601
flat angles C4'-P-C4' energy: -79.716
flat angles P-C4'-P energy: -59.598
tors. eta vs tors. theta energy: -118.233
Dist. restrs. and SS energy: 1.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 496
Temperature: 1.000000
Total energy: -1254.333779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.333779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.966348 (E_RNA)
where:
Base-Base interactions energy: -882.217
where: short stacking energy: -369.886
Base-Backbone interact. energy: -0.203
local terms energy: -372.568206
where:
bonds (distance) C4'-P energy: -58.462
bonds (distance) P-C4' energy: -66.060
flat angles C4'-P-C4' energy: -82.696
flat angles P-C4'-P energy: -54.939
tors. eta vs tors. theta energy: -110.412
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 496
Temperature: 1.050000
Total energy: -1219.895459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.895459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.456582 (E_RNA)
where:
Base-Base interactions energy: -865.893
where: short stacking energy: -352.602
Base-Backbone interact. energy: -0.987
local terms energy: -353.576719
where:
bonds (distance) C4'-P energy: -68.418
bonds (distance) P-C4' energy: -62.530
flat angles C4'-P-C4' energy: -71.739
flat angles P-C4'-P energy: -41.842
tors. eta vs tors. theta energy: -109.049
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: 5
=====================================
Write number: 496
Temperature: 1.100000
Total energy: -1159.017223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.017223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.746799 (E_RNA)
where:
Base-Base interactions energy: -824.071
where: short stacking energy: -326.388
Base-Backbone interact. energy: -2.144
local terms energy: -333.531742
where:
bonds (distance) C4'-P energy: -60.658
bonds (distance) P-C4' energy: -65.623
flat angles C4'-P-C4' energy: -67.522
flat angles P-C4'-P energy: -45.502
tors. eta vs tors. theta energy: -94.227
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: 6, replica: 9
=====================================
Write number: 496
Temperature: 1.150000
Total energy: -1179.663858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.663858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.557928 (E_RNA)
where:
Base-Base interactions energy: -847.409
where: short stacking energy: -351.590
Base-Backbone interact. energy: -1.978
local terms energy: -331.170444
where:
bonds (distance) C4'-P energy: -58.151
bonds (distance) P-C4' energy: -50.382
flat angles C4'-P-C4' energy: -78.374
flat angles P-C4'-P energy: -38.562
tors. eta vs tors. theta energy: -105.701
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: 496
Temperature: 1.200000
Total energy: -1123.584954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.584954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.073044 (E_RNA)
where:
Base-Base interactions energy: -806.616
where: short stacking energy: -318.221
Base-Backbone interact. energy: -1.332
local terms energy: -317.125031
where:
bonds (distance) C4'-P energy: -45.416
bonds (distance) P-C4' energy: -53.257
flat angles C4'-P-C4' energy: -71.232
flat angles P-C4'-P energy: -48.292
tors. eta vs tors. theta energy: -98.927
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: 8, replica: 8
=====================================
Write number: 496
Temperature: 1.250000
Total energy: -1085.577486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.577486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.314346 (E_RNA)
where:
Base-Base interactions energy: -777.516
where: short stacking energy: -297.638
Base-Backbone interact. energy: -0.034
local terms energy: -310.764237
where:
bonds (distance) C4'-P energy: -52.140
bonds (distance) P-C4' energy: -61.924
flat angles C4'-P-C4' energy: -53.361
flat angles P-C4'-P energy: -53.514
tors. eta vs tors. theta energy: -89.825
Dist. restrs. and SS energy: 2.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 496
Temperature: 1.300000
Total energy: -1025.416767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.416767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.815875 (E_RNA)
where:
Base-Base interactions energy: -736.010
where: short stacking energy: -291.683
Base-Backbone interact. energy: -2.602
local terms energy: -291.203945
where:
bonds (distance) C4'-P energy: -41.378
bonds (distance) P-C4' energy: -59.210
flat angles C4'-P-C4' energy: -64.525
flat angles P-C4'-P energy: -41.891
tors. eta vs tors. theta energy: -84.200
Dist. restrs. and SS energy: 4.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -909.655248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.655248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.479937 (E_RNA)
where:
Base-Base interactions energy: -647.221
where: short stacking energy: -249.071
Base-Backbone interact. energy: -0.853
local terms energy: -271.405714
where:
bonds (distance) C4'-P energy: -59.008
bonds (distance) P-C4' energy: -56.609
flat angles C4'-P-C4' energy: -52.149
flat angles P-C4'-P energy: -40.815
tors. eta vs tors. theta energy: -62.826
Dist. restrs. and SS energy: 9.825 (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: 7
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -1280.427065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.427065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.076361 (E_RNA)
where:
Base-Base interactions energy: -908.598
where: short stacking energy: -384.938
Base-Backbone interact. energy: -0.948
local terms energy: -371.530384
where:
bonds (distance) C4'-P energy: -60.764
bonds (distance) P-C4' energy: -68.619
flat angles C4'-P-C4' energy: -73.574
flat angles P-C4'-P energy: -56.925
tors. eta vs tors. theta energy: -111.649
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: 2, replica: 4
=====================================
Write number: 497
Temperature: 0.950000
Total energy: -1268.593783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.593783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.562992 (E_RNA)
where:
Base-Base interactions energy: -896.066
where: short stacking energy: -372.588
Base-Backbone interact. energy: -0.434
local terms energy: -373.063246
where:
bonds (distance) C4'-P energy: -67.931
bonds (distance) P-C4' energy: -68.296
flat angles C4'-P-C4' energy: -75.297
flat angles P-C4'-P energy: -48.191
tors. eta vs tors. theta energy: -113.349
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: 3, replica: 6
=====================================
Write number: 497
Temperature: 1.000000
Total energy: -1241.264481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.264481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.358101 (E_RNA)
where:
Base-Base interactions energy: -882.295
where: short stacking energy: -354.749
Base-Backbone interact. energy: 3.492
local terms energy: -363.554650
where:
bonds (distance) C4'-P energy: -54.746
bonds (distance) P-C4' energy: -68.743
flat angles C4'-P-C4' energy: -74.188
flat angles P-C4'-P energy: -52.649
tors. eta vs tors. theta energy: -113.229
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: 4, replica: 2
=====================================
Write number: 497
Temperature: 1.050000
Total energy: -1215.204849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.204849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.159974 (E_RNA)
where:
Base-Base interactions energy: -872.638
where: short stacking energy: -362.622
Base-Backbone interact. energy: 3.265
local terms energy: -346.787153
where:
bonds (distance) C4'-P energy: -63.077
bonds (distance) P-C4' energy: -61.429
flat angles C4'-P-C4' energy: -68.415
flat angles P-C4'-P energy: -46.654
tors. eta vs tors. theta energy: -107.212
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 497
Temperature: 1.100000
Total energy: -1175.524927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.524927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.598316 (E_RNA)
where:
Base-Base interactions energy: -824.481
where: short stacking energy: -340.794
Base-Backbone interact. energy: -0.450
local terms energy: -352.666619
where:
bonds (distance) C4'-P energy: -62.541
bonds (distance) P-C4' energy: -61.902
flat angles C4'-P-C4' energy: -72.807
flat angles P-C4'-P energy: -48.540
tors. eta vs tors. theta energy: -106.875
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: 6, replica: 9
=====================================
Write number: 497
Temperature: 1.150000
Total energy: -1173.818722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.818722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.936818 (E_RNA)
where:
Base-Base interactions energy: -836.164
where: short stacking energy: -331.192
Base-Backbone interact. energy: -1.197
local terms energy: -337.576357
where:
bonds (distance) C4'-P energy: -49.090
bonds (distance) P-C4' energy: -62.693
flat angles C4'-P-C4' energy: -65.425
flat angles P-C4'-P energy: -54.221
tors. eta vs tors. theta energy: -106.147
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 497
Temperature: 1.200000
Total energy: -1130.993002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.993002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.882042 (E_RNA)
where:
Base-Base interactions energy: -799.023
where: short stacking energy: -303.261
Base-Backbone interact. energy: -0.191
local terms energy: -332.668500
where:
bonds (distance) C4'-P energy: -54.034
bonds (distance) P-C4' energy: -71.730
flat angles C4'-P-C4' energy: -68.456
flat angles P-C4'-P energy: -46.117
tors. eta vs tors. theta energy: -92.332
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: 8, replica: 8
=====================================
Write number: 497
Temperature: 1.250000
Total energy: -1054.859183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.859183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.649487 (E_RNA)
where:
Base-Base interactions energy: -755.337
where: short stacking energy: -290.012
Base-Backbone interact. energy: -0.659
local terms energy: -300.653365
where:
bonds (distance) C4'-P energy: -48.104
bonds (distance) P-C4' energy: -62.346
flat angles C4'-P-C4' energy: -64.518
flat angles P-C4'-P energy: -33.175
tors. eta vs tors. theta energy: -92.511
Dist. restrs. and SS energy: 1.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 497
Temperature: 1.300000
Total energy: -1021.683869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.683869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.147764 (E_RNA)
where:
Base-Base interactions energy: -724.445
where: short stacking energy: -288.359
Base-Backbone interact. energy: -1.160
local terms energy: -299.542760
where:
bonds (distance) C4'-P energy: -65.397
bonds (distance) P-C4' energy: -66.227
flat angles C4'-P-C4' energy: -53.912
flat angles P-C4'-P energy: -37.590
tors. eta vs tors. theta energy: -76.416
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: 3
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -895.579219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.579219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.735331 (E_RNA)
where:
Base-Base interactions energy: -648.153
where: short stacking energy: -241.270
Base-Backbone interact. energy: 2.816
local terms energy: -260.434068
where:
bonds (distance) C4'-P energy: -54.985
bonds (distance) P-C4' energy: -58.541
flat angles C4'-P-C4' energy: -55.455
flat angles P-C4'-P energy: -21.030
tors. eta vs tors. theta energy: -70.424
Dist. restrs. and SS energy: 10.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -1285.172894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.172894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.787909 (E_RNA)
where:
Base-Base interactions energy: -905.582
where: short stacking energy: -376.680
Base-Backbone interact. energy: -0.658
local terms energy: -379.547733
where:
bonds (distance) C4'-P energy: -72.800
bonds (distance) P-C4' energy: -64.232
flat angles C4'-P-C4' energy: -72.730
flat angles P-C4'-P energy: -56.497
tors. eta vs tors. theta energy: -113.289
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: 2, replica: 4
=====================================
Write number: 498
Temperature: 0.950000
Total energy: -1248.387886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.387886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.820774 (E_RNA)
where:
Base-Base interactions energy: -864.739
where: short stacking energy: -363.519
Base-Backbone interact. energy: -1.068
local terms energy: -384.014048
where:
bonds (distance) C4'-P energy: -65.770
bonds (distance) P-C4' energy: -77.722
flat angles C4'-P-C4' energy: -75.263
flat angles P-C4'-P energy: -56.444
tors. eta vs tors. theta energy: -108.815
Dist. restrs. and SS energy: 1.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 498
Temperature: 1.000000
Total energy: -1268.060918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.060918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.926288 (E_RNA)
where:
Base-Base interactions energy: -890.357
where: short stacking energy: -375.615
Base-Backbone interact. energy: -0.835
local terms energy: -377.734090
where:
bonds (distance) C4'-P energy: -66.109
bonds (distance) P-C4' energy: -63.275
flat angles C4'-P-C4' energy: -75.865
flat angles P-C4'-P energy: -57.628
tors. eta vs tors. theta energy: -114.857
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: 4, replica: 2
=====================================
Write number: 498
Temperature: 1.050000
Total energy: -1216.720976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.720976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.381804 (E_RNA)
where:
Base-Base interactions energy: -870.862
where: short stacking energy: -353.034
Base-Backbone interact. energy: -0.696
local terms energy: -345.823254
where:
bonds (distance) C4'-P energy: -56.129
bonds (distance) P-C4' energy: -55.860
flat angles C4'-P-C4' energy: -76.904
flat angles P-C4'-P energy: -42.448
tors. eta vs tors. theta energy: -114.483
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: 5, replica: 9
=====================================
Write number: 498
Temperature: 1.100000
Total energy: -1211.450171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.450171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.224839 (E_RNA)
where:
Base-Base interactions energy: -871.696
where: short stacking energy: -356.225
Base-Backbone interact. energy: -1.109
local terms energy: -339.420730
where:
bonds (distance) C4'-P energy: -56.357
bonds (distance) P-C4' energy: -68.137
flat angles C4'-P-C4' energy: -71.032
flat angles P-C4'-P energy: -37.382
tors. eta vs tors. theta energy: -106.513
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: 6, replica: 5
=====================================
Write number: 498
Temperature: 1.150000
Total energy: -1129.251763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.251763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.556901 (E_RNA)
where:
Base-Base interactions energy: -805.310
where: short stacking energy: -319.826
Base-Backbone interact. energy: -0.564
local terms energy: -323.683317
where:
bonds (distance) C4'-P energy: -50.923
bonds (distance) P-C4' energy: -55.198
flat angles C4'-P-C4' energy: -71.680
flat angles P-C4'-P energy: -51.986
tors. eta vs tors. theta energy: -93.896
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: 8
=====================================
Write number: 498
Temperature: 1.200000
Total energy: -1108.647348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.647348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.402531 (E_RNA)
where:
Base-Base interactions energy: -802.682
where: short stacking energy: -312.211
Base-Backbone interact. energy: -0.277
local terms energy: -308.443942
where:
bonds (distance) C4'-P energy: -55.557
bonds (distance) P-C4' energy: -64.237
flat angles C4'-P-C4' energy: -60.190
flat angles P-C4'-P energy: -35.687
tors. eta vs tors. theta energy: -92.773
Dist. restrs. and SS energy: 2.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 498
Temperature: 1.250000
Total energy: -1116.421073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.421073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.178790 (E_RNA)
where:
Base-Base interactions energy: -796.069
where: short stacking energy: -321.833
Base-Backbone interact. energy: -2.630
local terms energy: -318.480407
where:
bonds (distance) C4'-P energy: -54.515
bonds (distance) P-C4' energy: -58.414
flat angles C4'-P-C4' energy: -67.736
flat angles P-C4'-P energy: -45.591
tors. eta vs tors. theta energy: -92.225
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: 1
=====================================
Write number: 498
Temperature: 1.300000
Total energy: -1038.272546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.272546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.756724 (E_RNA)
where:
Base-Base interactions energy: -727.935
where: short stacking energy: -272.283
Base-Backbone interact. energy: -0.316
local terms energy: -311.505031
where:
bonds (distance) C4'-P energy: -51.358
bonds (distance) P-C4' energy: -61.984
flat angles C4'-P-C4' energy: -65.981
flat angles P-C4'-P energy: -42.906
tors. eta vs tors. theta energy: -89.276
Dist. restrs. and SS energy: 1.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -906.812228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.812228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.464377 (E_RNA)
where:
Base-Base interactions energy: -670.153
where: short stacking energy: -263.191
Base-Backbone interact. energy: -0.875
local terms energy: -244.095097
where:
bonds (distance) C4'-P energy: -37.919
bonds (distance) P-C4' energy: -49.145
flat angles C4'-P-C4' energy: -62.674
flat angles P-C4'-P energy: -29.900
tors. eta vs tors. theta energy: -64.457
Dist. restrs. and SS energy: 7.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 499
Temperature: 0.900000
Total energy: -1297.819620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.819620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.705322 (E_RNA)
where:
Base-Base interactions energy: -912.983
where: short stacking energy: -384.514
Base-Backbone interact. energy: -0.658
local terms energy: -385.064119
where:
bonds (distance) C4'-P energy: -62.072
bonds (distance) P-C4' energy: -67.464
flat angles C4'-P-C4' energy: -83.640
flat angles P-C4'-P energy: -59.700
tors. eta vs tors. theta energy: -112.188
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: 2, replica: 6
=====================================
Write number: 499
Temperature: 0.950000
Total energy: -1270.559011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.559011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.867077 (E_RNA)
where:
Base-Base interactions energy: -905.538
where: short stacking energy: -376.545
Base-Backbone interact. energy: -0.273
local terms energy: -366.055522
where:
bonds (distance) C4'-P energy: -56.348
bonds (distance) P-C4' energy: -64.982
flat angles C4'-P-C4' energy: -77.237
flat angles P-C4'-P energy: -57.210
tors. eta vs tors. theta energy: -110.277
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: 3, replica: 4
=====================================
Write number: 499
Temperature: 1.000000
Total energy: -1234.964085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.964085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.649942 (E_RNA)
where:
Base-Base interactions energy: -892.162
where: short stacking energy: -366.102
Base-Backbone interact. energy: -0.779
local terms energy: -342.709061
where:
bonds (distance) C4'-P energy: -61.633
bonds (distance) P-C4' energy: -54.966
flat angles C4'-P-C4' energy: -73.129
flat angles P-C4'-P energy: -50.567
tors. eta vs tors. theta energy: -102.414
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: 4, replica: 2
=====================================
Write number: 499
Temperature: 1.050000
Total energy: -1222.790553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.790553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.436147 (E_RNA)
where:
Base-Base interactions energy: -876.381
where: short stacking energy: -350.286
Base-Backbone interact. energy: 0.269
local terms energy: -347.324645
where:
bonds (distance) C4'-P energy: -66.451
bonds (distance) P-C4' energy: -55.958
flat angles C4'-P-C4' energy: -69.290
flat angles P-C4'-P energy: -43.069
tors. eta vs tors. theta energy: -112.556
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: 5, replica: 9
=====================================
Write number: 499
Temperature: 1.100000
Total energy: -1196.109175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.109175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.122075 (E_RNA)
where:
Base-Base interactions energy: -845.651
where: short stacking energy: -340.597
Base-Backbone interact. energy: 2.676
local terms energy: -354.147932
where:
bonds (distance) C4'-P energy: -67.640
bonds (distance) P-C4' energy: -58.036
flat angles C4'-P-C4' energy: -76.706
flat angles P-C4'-P energy: -49.923
tors. eta vs tors. theta energy: -101.843
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: 6, replica: 5
=====================================
Write number: 499
Temperature: 1.150000
Total energy: -1149.049457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.049457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.925598 (E_RNA)
where:
Base-Base interactions energy: -808.560
where: short stacking energy: -325.436
Base-Backbone interact. energy: -0.366
local terms energy: -341.999937
where:
bonds (distance) C4'-P energy: -51.265
bonds (distance) P-C4' energy: -69.575
flat angles C4'-P-C4' energy: -73.595
flat angles P-C4'-P energy: -51.389
tors. eta vs tors. theta energy: -96.177
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: 7, replica: 8
=====================================
Write number: 499
Temperature: 1.200000
Total energy: -1111.051329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.051329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.115250 (E_RNA)
where:
Base-Base interactions energy: -778.881
where: short stacking energy: -316.205
Base-Backbone interact. energy: 0.600
local terms energy: -333.834438
where:
bonds (distance) C4'-P energy: -58.705
bonds (distance) P-C4' energy: -65.219
flat angles C4'-P-C4' energy: -67.840
flat angles P-C4'-P energy: -45.466
tors. eta vs tors. theta energy: -96.605
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: 8, replica: 10
=====================================
Write number: 499
Temperature: 1.250000
Total energy: -1134.887042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.887042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.310141 (E_RNA)
where:
Base-Base interactions energy: -802.491
where: short stacking energy: -317.914
Base-Backbone interact. energy: -0.453
local terms energy: -334.366899
where:
bonds (distance) C4'-P energy: -51.080
bonds (distance) P-C4' energy: -68.806
flat angles C4'-P-C4' energy: -72.331
flat angles P-C4'-P energy: -43.486
tors. eta vs tors. theta energy: -98.664
Dist. restrs. and SS energy: 2.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 499
Temperature: 1.300000
Total energy: -1043.257549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.257549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.906646 (E_RNA)
where:
Base-Base interactions energy: -725.189
where: short stacking energy: -289.596
Base-Backbone interact. energy: -2.803
local terms energy: -317.914848
where:
bonds (distance) C4'-P energy: -57.661
bonds (distance) P-C4' energy: -56.397
flat angles C4'-P-C4' energy: -68.574
flat angles P-C4'-P energy: -47.924
tors. eta vs tors. theta energy: -87.359
Dist. restrs. and SS energy: 2.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -888.574467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.574467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.646892 (E_RNA)
where:
Base-Base interactions energy: -635.776
where: short stacking energy: -227.779
Base-Backbone interact. energy: -1.504
local terms energy: -264.367074
where:
bonds (distance) C4'-P energy: -59.576
bonds (distance) P-C4' energy: -47.531
flat angles C4'-P-C4' energy: -53.859
flat angles P-C4'-P energy: -40.048
tors. eta vs tors. theta energy: -63.353
Dist. restrs. and SS energy: 13.072 (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: 6
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -1316.230253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.230253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.406513 (E_RNA)
where:
Base-Base interactions energy: -916.978
where: short stacking energy: -374.288
Base-Backbone interact. energy: -0.899
local terms energy: -398.529884
where:
bonds (distance) C4'-P energy: -68.643
bonds (distance) P-C4' energy: -72.377
flat angles C4'-P-C4' energy: -76.468
flat angles P-C4'-P energy: -59.103
tors. eta vs tors. theta energy: -121.939
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: 7
=====================================
Write number: 500
Temperature: 0.950000
Total energy: -1267.863736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.863736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.103246 (E_RNA)
where:
Base-Base interactions energy: -880.047
where: short stacking energy: -372.714
Base-Backbone interact. energy: -0.979
local terms energy: -388.076994
where:
bonds (distance) C4'-P energy: -67.200
bonds (distance) P-C4' energy: -70.164
flat angles C4'-P-C4' energy: -71.715
flat angles P-C4'-P energy: -58.309
tors. eta vs tors. theta energy: -120.689
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: 3, replica: 4
=====================================
Write number: 500
Temperature: 1.000000
Total energy: -1233.158950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.158950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.126781 (E_RNA)
where:
Base-Base interactions energy: -875.779
where: short stacking energy: -352.268
Base-Backbone interact. energy: 0.199
local terms energy: -358.547203
where:
bonds (distance) C4'-P energy: -64.732
bonds (distance) P-C4' energy: -60.154
flat angles C4'-P-C4' energy: -78.604
flat angles P-C4'-P energy: -54.314
tors. eta vs tors. theta energy: -100.744
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 500
Temperature: 1.050000
Total energy: -1213.916204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.916204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.401020 (E_RNA)
where:
Base-Base interactions energy: -877.625
where: short stacking energy: -368.330
Base-Backbone interact. energy: -0.850
local terms energy: -336.926430
where:
bonds (distance) C4'-P energy: -61.072
bonds (distance) P-C4' energy: -57.046
flat angles C4'-P-C4' energy: -60.819
flat angles P-C4'-P energy: -47.944
tors. eta vs tors. theta energy: -110.046
Dist. restrs. and SS energy: 1.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 500
Temperature: 1.100000
Total energy: -1197.066931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.066931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.280015 (E_RNA)
where:
Base-Base interactions energy: -842.832
where: short stacking energy: -333.151
Base-Backbone interact. energy: -0.324
local terms energy: -355.124798
where:
bonds (distance) C4'-P energy: -57.587
bonds (distance) P-C4' energy: -74.921
flat angles C4'-P-C4' energy: -65.656
flat angles P-C4'-P energy: -48.368
tors. eta vs tors. theta energy: -108.593
Dist. restrs. and SS energy: 1.213 (S_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: 500
Temperature: 1.150000
Total energy: -1164.611513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.611513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.290314 (E_RNA)
where:
Base-Base interactions energy: -813.722
where: short stacking energy: -319.634
Base-Backbone interact. energy: -0.980
local terms energy: -351.587632
where:
bonds (distance) C4'-P energy: -55.991
bonds (distance) P-C4' energy: -67.251
flat angles C4'-P-C4' energy: -74.846
flat angles P-C4'-P energy: -49.443
tors. eta vs tors. theta energy: -104.055
Dist. restrs. and SS energy: 1.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 500
Temperature: 1.200000
Total energy: -1144.663471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.663471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.112295 (E_RNA)
where:
Base-Base interactions energy: -803.618
where: short stacking energy: -329.928
Base-Backbone interact. energy: -1.325
local terms energy: -341.169227
where:
bonds (distance) C4'-P energy: -55.486
bonds (distance) P-C4' energy: -71.498
flat angles C4'-P-C4' energy: -68.008
flat angles P-C4'-P energy: -48.637
tors. eta vs tors. theta energy: -97.540
Dist. restrs. and SS energy: 1.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 500
Temperature: 1.250000
Total energy: -1096.714549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.714549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.247354 (E_RNA)
where:
Base-Base interactions energy: -781.208
where: short stacking energy: -308.480
Base-Backbone interact. energy: -1.616
local terms energy: -317.423940
where:
bonds (distance) C4'-P energy: -49.123
bonds (distance) P-C4' energy: -53.160
flat angles C4'-P-C4' energy: -74.368
flat angles P-C4'-P energy: -53.102
tors. eta vs tors. theta energy: -87.671
Dist. restrs. and SS energy: 3.533 (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: 1
=====================================
Write number: 500
Temperature: 1.300000
Total energy: -1025.738552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.738552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.307017 (E_RNA)
where:
Base-Base interactions energy: -736.045
where: short stacking energy: -289.295
Base-Backbone interact. energy: 2.704
local terms energy: -294.965895
where:
bonds (distance) C4'-P energy: -52.383
bonds (distance) P-C4' energy: -56.002
flat angles C4'-P-C4' energy: -60.772
flat angles P-C4'-P energy: -37.675
tors. eta vs tors. theta energy: -88.135
Dist. restrs. and SS energy: 2.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 500
Temperature: 1.350000
Total energy: -902.406580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.406580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.687561 (E_RNA)
where:
Base-Base interactions energy: -654.352
where: short stacking energy: -250.257
Base-Backbone interact. energy: -1.561
local terms energy: -255.774747
where:
bonds (distance) C4'-P energy: -66.148
bonds (distance) P-C4' energy: -45.693
flat angles C4'-P-C4' energy: -61.430
flat angles P-C4'-P energy: -23.368
tors. eta vs tors. theta energy: -59.135
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: 6
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -1310.465582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.465582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.082702 (E_RNA)
where:
Base-Base interactions energy: -928.118
where: short stacking energy: -381.389
Base-Backbone interact. energy: -0.947
local terms energy: -382.017560
where:
bonds (distance) C4'-P energy: -63.796
bonds (distance) P-C4' energy: -64.814
flat angles C4'-P-C4' energy: -79.692
flat angles P-C4'-P energy: -53.401
tors. eta vs tors. theta energy: -120.315
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: 2, replica: 7
=====================================
Write number: 501
Temperature: 0.950000
Total energy: -1276.843485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.843485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.302508 (E_RNA)
where:
Base-Base interactions energy: -902.228
where: short stacking energy: -378.106
Base-Backbone interact. energy: -1.409
local terms energy: -373.665160
where:
bonds (distance) C4'-P energy: -62.151
bonds (distance) P-C4' energy: -71.332
flat angles C4'-P-C4' energy: -76.381
flat angles P-C4'-P energy: -49.969
tors. eta vs tors. theta energy: -113.832
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: 3, replica: 4
=====================================
Write number: 501
Temperature: 1.000000
Total energy: -1254.066204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.066204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.567321 (E_RNA)
where:
Base-Base interactions energy: -884.426
where: short stacking energy: -357.399
Base-Backbone interact. energy: -1.978
local terms energy: -369.163059
where:
bonds (distance) C4'-P energy: -64.355
bonds (distance) P-C4' energy: -71.058
flat angles C4'-P-C4' energy: -78.300
flat angles P-C4'-P energy: -49.730
tors. eta vs tors. theta energy: -105.721
Dist. restrs. and SS energy: 1.501 (S_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: 501
Temperature: 1.050000
Total energy: -1224.289389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.289389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.413982 (E_RNA)
where:
Base-Base interactions energy: -875.983
where: short stacking energy: -353.514
Base-Backbone interact. energy: -1.003
local terms energy: -348.428194
where:
bonds (distance) C4'-P energy: -63.893
bonds (distance) P-C4' energy: -56.424
flat angles C4'-P-C4' energy: -67.638
flat angles P-C4'-P energy: -53.605
tors. eta vs tors. theta energy: -106.868
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: 5, replica: 2
=====================================
Write number: 501
Temperature: 1.100000
Total energy: -1202.604819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.604819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.487281 (E_RNA)
where:
Base-Base interactions energy: -846.746
where: short stacking energy: -349.534
Base-Backbone interact. energy: -0.332
local terms energy: -356.408983
where:
bonds (distance) C4'-P energy: -65.551
bonds (distance) P-C4' energy: -70.879
flat angles C4'-P-C4' energy: -62.462
flat angles P-C4'-P energy: -48.054
tors. eta vs tors. theta energy: -109.463
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: 5
=====================================
Write number: 501
Temperature: 1.150000
Total energy: -1129.912936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.912936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.831569 (E_RNA)
where:
Base-Base interactions energy: -808.005
where: short stacking energy: -326.234
Base-Backbone interact. energy: -0.569
local terms energy: -322.257229
where:
bonds (distance) C4'-P energy: -50.467
bonds (distance) P-C4' energy: -60.069
flat angles C4'-P-C4' energy: -71.390
flat angles P-C4'-P energy: -38.096
tors. eta vs tors. theta energy: -102.235
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: 7, replica: 10
=====================================
Write number: 501
Temperature: 1.200000
Total energy: -1150.336993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.336993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.070041 (E_RNA)
where:
Base-Base interactions energy: -833.789
where: short stacking energy: -322.090
Base-Backbone interact. energy: -1.722
local terms energy: -315.559005
where:
bonds (distance) C4'-P energy: -58.904
bonds (distance) P-C4' energy: -58.846
flat angles C4'-P-C4' energy: -62.209
flat angles P-C4'-P energy: -38.455
tors. eta vs tors. theta energy: -97.145
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: 8, replica: 8
=====================================
Write number: 501
Temperature: 1.250000
Total energy: -1083.493721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.493721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.681688 (E_RNA)
where:
Base-Base interactions energy: -796.059
where: short stacking energy: -312.211
Base-Backbone interact. energy: -0.558
local terms energy: -290.064955
where:
bonds (distance) C4'-P energy: -42.643
bonds (distance) P-C4' energy: -53.339
flat angles C4'-P-C4' energy: -63.710
flat angles P-C4'-P energy: -41.973
tors. eta vs tors. theta energy: -88.400
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: 9, replica: 1
=====================================
Write number: 501
Temperature: 1.300000
Total energy: -1038.228059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.228059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.219822 (E_RNA)
where:
Base-Base interactions energy: -762.022
where: short stacking energy: -300.898
Base-Backbone interact. energy: 2.417
local terms energy: -279.614403
where:
bonds (distance) C4'-P energy: -48.684
bonds (distance) P-C4' energy: -52.996
flat angles C4'-P-C4' energy: -59.108
flat angles P-C4'-P energy: -35.104
tors. eta vs tors. theta energy: -83.721
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: 10, replica: 3
=====================================
Write number: 501
Temperature: 1.350000
Total energy: -869.145493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.145493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.476208 (E_RNA)
where:
Base-Base interactions energy: -624.845
where: short stacking energy: -237.352
Base-Backbone interact. energy: -0.587
local terms energy: -255.044423
where:
bonds (distance) C4'-P energy: -46.722
bonds (distance) P-C4' energy: -50.850
flat angles C4'-P-C4' energy: -63.127
flat angles P-C4'-P energy: -29.244
tors. eta vs tors. theta energy: -65.101
Dist. restrs. and SS energy: 11.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
replica 6 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 50129934
moves confirmed later: 54170526
all moves confirmed: 104300460
percent of confirmed moves: 13.037558
current total energy: -1237.262949
recalc. total energy: -1237.262949
replica 7 ended at temp. level: 2, temp: 0.950000
for this replica:
moves confirmed at first: 46679054
moves confirmed later: 49584219
all moves confirmed: 96263273
percent of confirmed moves: 12.032909
current total energy: -1220.149789
recalc. total energy: -1220.149789
replica 4 ended at temp. level: 3, temp: 1.000000
for this replica:
moves confirmed at first: 50562670
moves confirmed later: 54687644
all moves confirmed: 105250314
percent of confirmed moves: 13.156289
current total energy: -1177.601595
recalc. total energy: -1177.601595
replica 9 ended at temp. level: 4, temp: 1.050000
for this replica:
moves confirmed at first: 54656592
moves confirmed later: 59947645
all moves confirmed: 114604237
percent of confirmed moves: 14.325530
current total energy: -1133.895438
recalc. total energy: -1133.895438
replica 2 ended at temp. level: 5, temp: 1.100000
for this replica:
moves confirmed at first: 47842518
moves confirmed later: 51119936
all moves confirmed: 98962454
percent of confirmed moves: 12.370307
current total energy: -1158.980048
recalc. total energy: -1158.980048
replica 5 ended at temp. level: 6, temp: 1.150000
for this replica:
moves confirmed at first: 48226274
moves confirmed later: 51878232
all moves confirmed: 100104506
percent of confirmed moves: 12.513063
current total energy: -1038.083656
recalc. total energy: -1038.083656
replica 10 ended at temp. level: 7, temp: 1.200000
for this replica:
moves confirmed at first: 51809469
moves confirmed later: 56524418
all moves confirmed: 108333887
percent of confirmed moves: 13.541736
current total energy: -1082.961220
recalc. total energy: -1082.961220
replica 8 ended at temp. level: 8, temp: 1.250000
for this replica:
moves confirmed at first: 44911197
moves confirmed later: 47450968
all moves confirmed: 92362165
percent of confirmed moves: 11.545271
current total energy: -966.385341
recalc. total energy: -966.385341
replica 1 ended at temp. level: 9, temp: 1.300000
for this replica:
moves confirmed at first: 49341172
moves confirmed later: 53143006
all moves confirmed: 102484178
percent of confirmed moves: 12.810522
current total energy: -881.705374
recalc. total energy: -881.705374
replica 3 ended at temp. level: 10, temp: 1.350000
for this replica:
moves confirmed at first: 57402165
moves confirmed later: 63127335
all moves confirmed: 120529500
percent of confirmed moves: 15.066187
current total energy: -743.555913
recalc. total energy: -743.555913
out arg RESULTS//1/HIV85-siRNA121-30d0cd08_01
Time of doing 8000000 iterations: 18399.707 seconds