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/9c6k-c0bf0072/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9c6k-c0bf0072/inputs/seq.fa: 1
curr_seq: _GUACUCGGGGUGCCCUUCUGCGUGAAGGCUGAGAAAUACCCGUAUCACCUGAUCUGGAUAAUGCCAGCGUAGGGAAGUGC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GUACUCGGGGUGCCCUUCUGCGUGAAGGCUGAGAAAUACCCGUAUCACCUGAUCUGGAUAAUGCCAGCGUAGGGAAGUGC
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 80 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: 405
n_atoms_counter: 405
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((.((((.(((.....))))))......)..)))).....(((...((((......))))...)))..)))))_
nucl1: 17, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 12, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 8, chain1: 0, <---> nucl2: 38, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 38
nucl1: 7, chain1: 0, <---> nucl2: 39, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 39
nucl1: 6, chain1: 0, <---> nucl2: 40, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 40
nucl1: 5, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 56, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 55, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 54, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 53, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 49, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 48, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 47, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 4, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 3, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 2, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 1, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 0, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 79
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/9c6k-c0bf0072/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9c6k-c0bf0072/inputs/seq.fa: 1
curr_seq: _GUACUCGGGGUGCCCUUCUGCGUGAAGGCUGAGAAAUACCCGUAUCACCUGAUCUGGAUAAUGCCAGCGUAGGGAAGUGC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GUACUCGGGGUGCCCUUCUGCGUGAAGGCUGAGAAAUACCCGUAUCACCUGAUCUGGAUAAUGCCAGCGUAGGGAAGUGC
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 80 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: 405
n_atoms_counter: 405
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((.((((.(((.....))))))......)..)))).....(((...((((......))))...)))..)))))_
nucl1: 17, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 12, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 8, chain1: 0, <---> nucl2: 38, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 38
nucl1: 7, chain1: 0, <---> nucl2: 39, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 39
nucl1: 6, chain1: 0, <---> nucl2: 40, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 40
nucl1: 5, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 56, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 55, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 54, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 53, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 49, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 48, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 47, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 4, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 3, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 2, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 1, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 0, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 79
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/9c6k-c0bf0072/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9c6k-c0bf0072/inputs/seq.fa: 1
curr_seq: _GUACUCGGGGUGCCCUUCUGCGUGAAGGCUGAGAAAUACCCGUAUCACCUGAUCUGGAUAAUGCCAGCGUAGGGAAGUGC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GUACUCGGGGUGCCCUUCUGCGUGAAGGCUGAGAAAUACCCGUAUCACCUGAUCUGGAUAAUGCCAGCGUAGGGAAGUGC
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 80 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: 405
n_atoms_counter: 405
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((.((((.(((.....))))))......)..)))).....(((...((((......))))...)))..)))))_
nucl1: 17, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 12, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 8, chain1: 0, <---> nucl2: 38, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 38
nucl1: 7, chain1: 0, <---> nucl2: 39, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 39
nucl1: 6, chain1: 0, <---> nucl2: 40, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 40
nucl1: 5, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 56, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 55, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 54, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 53, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 49, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 48, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 47, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 4, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 3, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 2, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 1, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 0, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 79
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/9c6k-c0bf0072/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9c6k-c0bf0072/inputs/seq.fa: 1
curr_seq: _GUACUCGGGGUGCCCUUCUGCGUGAAGGCUGAGAAAUACCCGUAUCACCUGAUCUGGAUAAUGCCAGCGUAGGGAAGUGC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GUACUCGGGGUGCCCUUCUGCGUGAAGGCUGAGAAAUACCCGUAUCACCUGAUCUGGAUAAUGCCAGCGUAGGGAAGUGC
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 80 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: 405
n_atoms_counter: 405
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((.((((.(((.....))))))......)..)))).....(((...((((......))))...)))..)))))_
nucl1: 17, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 12, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 8, chain1: 0, <---> nucl2: 38, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 38
nucl1: 7, chain1: 0, <---> nucl2: 39, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 39
nucl1: 6, chain1: 0, <---> nucl2: 40, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 40
nucl1: 5, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 56, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 55, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 54, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 53, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 49, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 48, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 47, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 4, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 3, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 2, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 1, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 0, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 79
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/9c6k-c0bf0072/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9c6k-c0bf0072/inputs/seq.fa: 1
curr_seq: _GUACUCGGGGUGCCCUUCUGCGUGAAGGCUGAGAAAUACCCGUAUCACCUGAUCUGGAUAAUGCCAGCGUAGGGAAGUGC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GUACUCGGGGUGCCCUUCUGCGUGAAGGCUGAGAAAUACCCGUAUCACCUGAUCUGGAUAAUGCCAGCGUAGGGAAGUGC
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 80 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: 405
n_atoms_counter: 405
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((.((((.(((.....))))))......)..)))).....(((...((((......))))...)))..)))))_
nucl1: 17, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 12, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 8, chain1: 0, <---> nucl2: 38, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 38
nucl1: 7, chain1: 0, <---> nucl2: 39, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 39
nucl1: 6, chain1: 0, <---> nucl2: 40, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 40
nucl1: 5, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 56, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 55, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 54, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 53, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 49, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 48, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 47, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 4, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 3, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 2, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 1, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 0, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 79
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/9c6k-c0bf0072/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9c6k-c0bf0072/inputs/seq.fa: 1
curr_seq: _GUACUCGGGGUGCCCUUCUGCGUGAAGGCUGAGAAAUACCCGUAUCACCUGAUCUGGAUAAUGCCAGCGUAGGGAAGUGC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GUACUCGGGGUGCCCUUCUGCGUGAAGGCUGAGAAAUACCCGUAUCACCUGAUCUGGAUAAUGCCAGCGUAGGGAAGUGC
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 80 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: 405
n_atoms_counter: 405
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((.((((.(((.....))))))......)..)))).....(((...((((......))))...)))..)))))_
nucl1: 17, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 12, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 8, chain1: 0, <---> nucl2: 38, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 38
nucl1: 7, chain1: 0, <---> nucl2: 39, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 39
nucl1: 6, chain1: 0, <---> nucl2: 40, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 40
nucl1: 5, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 56, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 55, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 54, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 53, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 49, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 48, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 47, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 4, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 3, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 2, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 1, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 0, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 79
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/9c6k-c0bf0072/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9c6k-c0bf0072/inputs/seq.fa: 1
curr_seq: _GUACUCGGGGUGCCCUUCUGCGUGAAGGCUGAGAAAUACCCGUAUCACCUGAUCUGGAUAAUGCCAGCGUAGGGAAGUGC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GUACUCGGGGUGCCCUUCUGCGUGAAGGCUGAGAAAUACCCGUAUCACCUGAUCUGGAUAAUGCCAGCGUAGGGAAGUGC
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 80 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: 405
n_atoms_counter: 405
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((.((((.(((.....))))))......)..)))).....(((...((((......))))...)))..)))))_
nucl1: 17, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 12, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 8, chain1: 0, <---> nucl2: 38, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 38
nucl1: 7, chain1: 0, <---> nucl2: 39, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 39
nucl1: 6, chain1: 0, <---> nucl2: 40, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 40
nucl1: 5, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 56, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 55, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 54, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 53, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 49, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 48, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 47, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 4, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 3, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 2, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 1, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 0, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 79
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/9c6k-c0bf0072/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9c6k-c0bf0072/inputs/seq.fa: 1
curr_seq: _GUACUCGGGGUGCCCUUCUGCGUGAAGGCUGAGAAAUACCCGUAUCACCUGAUCUGGAUAAUGCCAGCGUAGGGAAGUGC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GUACUCGGGGUGCCCUUCUGCGUGAAGGCUGAGAAAUACCCGUAUCACCUGAUCUGGAUAAUGCCAGCGUAGGGAAGUGC
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 80 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: 405
n_atoms_counter: 405
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((.((((.(((.....))))))......)..)))).....(((...((((......))))...)))..)))))_
nucl1: 17, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 12, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 8, chain1: 0, <---> nucl2: 38, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 38
nucl1: 7, chain1: 0, <---> nucl2: 39, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 39
nucl1: 6, chain1: 0, <---> nucl2: 40, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 40
nucl1: 5, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 56, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 55, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 54, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 53, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 49, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 48, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 47, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 4, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 3, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 2, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 1, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 0, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 79
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/9c6k-c0bf0072/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9c6k-c0bf0072/inputs/seq.fa: 1
curr_seq: _GUACUCGGGGUGCCCUUCUGCGUGAAGGCUGAGAAAUACCCGUAUCACCUGAUCUGGAUAAUGCCAGCGUAGGGAAGUGC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GUACUCGGGGUGCCCUUCUGCGUGAAGGCUGAGAAAUACCCGUAUCACCUGAUCUGGAUAAUGCCAGCGUAGGGAAGUGC
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 80 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: 405
n_atoms_counter: 405
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((.((((.(((.....))))))......)..)))).....(((...((((......))))...)))..)))))_
nucl1: 17, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 12, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 8, chain1: 0, <---> nucl2: 38, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 38
nucl1: 7, chain1: 0, <---> nucl2: 39, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 39
nucl1: 6, chain1: 0, <---> nucl2: 40, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 40
nucl1: 5, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 56, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 55, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 54, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 53, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 49, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 48, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 47, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 4, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 3, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 2, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 1, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 0, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 79
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/9c6k-c0bf0072/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9c6k-c0bf0072/inputs/seq.fa: 1
curr_seq: _GUACUCGGGGUGCCCUUCUGCGUGAAGGCUGAGAAAUACCCGUAUCACCUGAUCUGGAUAAUGCCAGCGUAGGGAAGUGC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GUACUCGGGGUGCCCUUCUGCGUGAAGGCUGAGAAAUACCCGUAUCACCUGAUCUGGAUAAUGCCAGCGUAGGGAAGUGC
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 80 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: 405
n_atoms_counter: 405
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((.((((.(((.....))))))......)..)))).....(((...((((......))))...)))..)))))_
nucl1: 17, chain1: 0, <---> nucl2: 23, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 24, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 25, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 25
nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26
nucl1: 12, chain1: 0, <---> nucl2: 27, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 27
nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28
nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 8, chain1: 0, <---> nucl2: 38, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 38
nucl1: 7, chain1: 0, <---> nucl2: 39, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 39
nucl1: 6, chain1: 0, <---> nucl2: 40, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 40
nucl1: 5, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 56, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 55, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 54, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 53, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 49, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 48, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 47, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 4, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 3, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 2, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 1, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 0, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 79
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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: 892.224341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 892.224341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.579304 (E_RNA)
where:
Base-Base interactions energy: -20.933
where: short stacking energy: -20.933
Base-Backbone interact. energy: -0.000
local terms energy: -311.646116
where:
bonds (distance) C4'-P energy: -77.726
bonds (distance) P-C4' energy: -72.467
flat angles C4'-P-C4' energy: -58.738
flat angles P-C4'-P energy: -67.190
tors. eta vs tors. theta energy: -35.525
Dist. restrs. and SS energy: 1224.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 892.224341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 892.224341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.579304 (E_RNA)
where:
Base-Base interactions energy: -20.933
where: short stacking energy: -20.933
Base-Backbone interact. energy: -0.000
local terms energy: -311.646116
where:
bonds (distance) C4'-P energy: -77.726
bonds (distance) P-C4' energy: -72.467
flat angles C4'-P-C4' energy: -58.738
flat angles P-C4'-P energy: -67.190
tors. eta vs tors. theta energy: -35.525
Dist. restrs. and SS energy: 1224.804 (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: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: 892.224341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 892.224341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.579304 (E_RNA)
where:
Base-Base interactions energy: -20.933
where: short stacking energy: -20.933
Base-Backbone interact. energy: -0.000
local terms energy: -311.646116
where:
bonds (distance) C4'-P energy: -77.726
bonds (distance) P-C4' energy: -72.467
flat angles C4'-P-C4' energy: -58.738
flat angles P-C4'-P energy: -67.190
tors. eta vs tors. theta energy: -35.525
Dist. restrs. and SS energy: 1224.804 (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: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: 892.224341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 892.224341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.579304 (E_RNA)
where:
Base-Base interactions energy: -20.933
where: short stacking energy: -20.933
Base-Backbone interact. energy: -0.000
local terms energy: -311.646116
where:
bonds (distance) C4'-P energy: -77.726
bonds (distance) P-C4' energy: -72.467
flat angles C4'-P-C4' energy: -58.738
flat angles P-C4'-P energy: -67.190
tors. eta vs tors. theta energy: -35.525
Dist. restrs. and SS energy: 1224.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: 892.224341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 892.224341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.579304 (E_RNA)
where:
Base-Base interactions energy: -20.933
where: short stacking energy: -20.933
Base-Backbone interact. energy: -0.000
local terms energy: -311.646116
where:
bonds (distance) C4'-P energy: -77.726
bonds (distance) P-C4' energy: -72.467
flat angles C4'-P-C4' energy: -58.738
flat angles P-C4'-P energy: -67.190
tors. eta vs tors. theta energy: -35.525
Dist. restrs. and SS energy: 1224.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 892.224341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 892.224341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.579304 (E_RNA)
where:
Base-Base interactions energy: -20.933
where: short stacking energy: -20.933
Base-Backbone interact. energy: -0.000
local terms energy: -311.646116
where:
bonds (distance) C4'-P energy: -77.726
bonds (distance) P-C4' energy: -72.467
flat angles C4'-P-C4' energy: -58.738
flat angles P-C4'-P energy: -67.190
tors. eta vs tors. theta energy: -35.525
Dist. restrs. and SS energy: 1224.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 892.224341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 892.224341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.579304 (E_RNA)
where:
Base-Base interactions energy: -20.933
where: short stacking energy: -20.933
Base-Backbone interact. energy: -0.000
local terms energy: -311.646116
where:
bonds (distance) C4'-P energy: -77.726
bonds (distance) P-C4' energy: -72.467
flat angles C4'-P-C4' energy: -58.738
flat angles P-C4'-P energy: -67.190
tors. eta vs tors. theta energy: -35.525
Dist. restrs. and SS energy: 1224.804 (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: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: 892.224341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 892.224341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.579304 (E_RNA)
where:
Base-Base interactions energy: -20.933
where: short stacking energy: -20.933
Base-Backbone interact. energy: -0.000
local terms energy: -311.646116
where:
bonds (distance) C4'-P energy: -77.726
bonds (distance) P-C4' energy: -72.467
flat angles C4'-P-C4' energy: -58.738
flat angles P-C4'-P energy: -67.190
tors. eta vs tors. theta energy: -35.525
Dist. restrs. and SS energy: 1224.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: 892.224341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 892.224341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.579304 (E_RNA)
where:
Base-Base interactions energy: -20.933
where: short stacking energy: -20.933
Base-Backbone interact. energy: -0.000
local terms energy: -311.646116
where:
bonds (distance) C4'-P energy: -77.726
bonds (distance) P-C4' energy: -72.467
flat angles C4'-P-C4' energy: -58.738
flat angles P-C4'-P energy: -67.190
tors. eta vs tors. theta energy: -35.525
Dist. restrs. and SS energy: 1224.804 (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: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 892.224341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 892.224341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.579304 (E_RNA)
where:
Base-Base interactions energy: -20.933
where: short stacking energy: -20.933
Base-Backbone interact. energy: -0.000
local terms energy: -311.646116
where:
bonds (distance) C4'-P energy: -77.726
bonds (distance) P-C4' energy: -72.467
flat angles C4'-P-C4' energy: -58.738
flat angles P-C4'-P energy: -67.190
tors. eta vs tors. theta energy: -35.525
Dist. restrs. and SS energy: 1224.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -660.651222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.651222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.880440 (E_RNA)
where:
Base-Base interactions energy: -446.590
where: short stacking energy: -171.765
Base-Backbone interact. energy: -0.022
local terms energy: -227.267624
where:
bonds (distance) C4'-P energy: -56.357
bonds (distance) P-C4' energy: -47.774
flat angles C4'-P-C4' energy: -45.732
flat angles P-C4'-P energy: -38.502
tors. eta vs tors. theta energy: -38.902
Dist. restrs. and SS energy: 13.229 (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: 2
Temperature: 0.950000
Total energy: -588.899138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.899138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.366152 (E_RNA)
where:
Base-Base interactions energy: -399.906
where: short stacking energy: -174.548
Base-Backbone interact. energy: -1.238
local terms energy: -207.222098
where:
bonds (distance) C4'-P energy: -44.652
bonds (distance) P-C4' energy: -53.184
flat angles C4'-P-C4' energy: -50.036
flat angles P-C4'-P energy: -26.760
tors. eta vs tors. theta energy: -32.590
Dist. restrs. and SS energy: 19.467 (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: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -644.017457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.017457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.133593 (E_RNA)
where:
Base-Base interactions energy: -420.244
where: short stacking energy: -183.737
Base-Backbone interact. energy: -2.934
local terms energy: -228.955798
where:
bonds (distance) C4'-P energy: -54.532
bonds (distance) P-C4' energy: -51.133
flat angles C4'-P-C4' energy: -49.736
flat angles P-C4'-P energy: -31.195
tors. eta vs tors. theta energy: -42.361
Dist. restrs. and SS energy: 8.116 (S_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: -608.441861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.441861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.696158 (E_RNA)
where:
Base-Base interactions energy: -392.310
where: short stacking energy: -166.130
Base-Backbone interact. energy: -0.989
local terms energy: -230.397605
where:
bonds (distance) C4'-P energy: -44.293
bonds (distance) P-C4' energy: -52.674
flat angles C4'-P-C4' energy: -55.098
flat angles P-C4'-P energy: -32.970
tors. eta vs tors. theta energy: -45.363
Dist. restrs. and SS energy: 15.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -532.529134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.529134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.889834 (E_RNA)
where:
Base-Base interactions energy: -353.790
where: short stacking energy: -157.073
Base-Backbone interact. energy: -0.645
local terms energy: -211.454176
where:
bonds (distance) C4'-P energy: -48.444
bonds (distance) P-C4' energy: -54.793
flat angles C4'-P-C4' energy: -37.108
flat angles P-C4'-P energy: -31.837
tors. eta vs tors. theta energy: -39.272
Dist. restrs. and SS energy: 33.361 (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: 2
Temperature: 1.150000
Total energy: -575.043931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.043931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.745216 (E_RNA)
where:
Base-Base interactions energy: -390.172
where: short stacking energy: -155.262
Base-Backbone interact. energy: 0.569
local terms energy: -190.142275
where:
bonds (distance) C4'-P energy: -37.838
bonds (distance) P-C4' energy: -44.131
flat angles C4'-P-C4' energy: -49.258
flat angles P-C4'-P energy: -35.624
tors. eta vs tors. theta energy: -23.290
Dist. restrs. and SS energy: 4.701 (S_DIST_RNA)
chem. 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: -492.976065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.976065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.061690 (E_RNA)
where:
Base-Base interactions energy: -346.587
where: short stacking energy: -135.682
Base-Backbone interact. energy: -0.937
local terms energy: -160.538159
where:
bonds (distance) C4'-P energy: -38.751
bonds (distance) P-C4' energy: -45.988
flat angles C4'-P-C4' energy: -39.332
flat angles P-C4'-P energy: -22.245
tors. eta vs tors. theta energy: -14.222
Dist. restrs. and SS energy: 15.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -528.590358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.590358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.533547 (E_RNA)
where:
Base-Base interactions energy: -377.385
where: short stacking energy: -154.830
Base-Backbone interact. energy: 0.572
local terms energy: -168.720843
where:
bonds (distance) C4'-P energy: -33.508
bonds (distance) P-C4' energy: -34.923
flat angles C4'-P-C4' energy: -43.991
flat angles P-C4'-P energy: -28.096
tors. eta vs tors. theta energy: -28.203
Dist. restrs. and SS energy: 16.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -391.499426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.499426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.353389 (E_RNA)
where:
Base-Base interactions energy: -255.720
where: short stacking energy: -129.060
Base-Backbone interact. energy: -0.987
local terms energy: -166.646599
where:
bonds (distance) C4'-P energy: -36.843
bonds (distance) P-C4' energy: -51.639
flat angles C4'-P-C4' energy: -42.615
flat angles P-C4'-P energy: -22.096
tors. eta vs tors. theta energy: -13.454
Dist. restrs. and SS energy: 31.854 (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: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -543.215383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.215383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.654043 (E_RNA)
where:
Base-Base interactions energy: -378.667
where: short stacking energy: -150.410
Base-Backbone interact. energy: 1.910
local terms energy: -175.897832
where:
bonds (distance) C4'-P energy: -36.238
bonds (distance) P-C4' energy: -46.486
flat angles C4'-P-C4' energy: -38.525
flat angles P-C4'-P energy: -22.647
tors. eta vs tors. theta energy: -32.001
Dist. restrs. and SS energy: 9.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -744.598766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.598766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.077167 (E_RNA)
where:
Base-Base interactions energy: -529.985
where: short stacking energy: -188.627
Base-Backbone interact. energy: -1.726
local terms energy: -221.366443
where:
bonds (distance) C4'-P energy: -51.456
bonds (distance) P-C4' energy: -49.243
flat angles C4'-P-C4' energy: -58.177
flat angles P-C4'-P energy: -19.924
tors. eta vs tors. theta energy: -42.567
Dist. restrs. and SS energy: 8.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -700.684434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.684434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.131956 (E_RNA)
where:
Base-Base interactions energy: -472.325
where: short stacking energy: -207.567
Base-Backbone interact. energy: 0.904
local terms energy: -239.710377
where:
bonds (distance) C4'-P energy: -51.984
bonds (distance) P-C4' energy: -59.183
flat angles C4'-P-C4' energy: -44.647
flat angles P-C4'-P energy: -32.725
tors. eta vs tors. theta energy: -51.172
Dist. restrs. and SS energy: 10.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -624.616563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.616563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.578683 (E_RNA)
where:
Base-Base interactions energy: -411.054
where: short stacking energy: -165.256
Base-Backbone interact. energy: 1.827
local terms energy: -223.351192
where:
bonds (distance) C4'-P energy: -51.853
bonds (distance) P-C4' energy: -50.148
flat angles C4'-P-C4' energy: -50.252
flat angles P-C4'-P energy: -28.526
tors. eta vs tors. theta energy: -42.573
Dist. restrs. and SS energy: 7.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -619.029923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.029923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.995603 (E_RNA)
where:
Base-Base interactions energy: -416.932
where: short stacking energy: -171.396
Base-Backbone interact. energy: -1.872
local terms energy: -218.191550
where:
bonds (distance) C4'-P energy: -45.071
bonds (distance) P-C4' energy: -52.023
flat angles C4'-P-C4' energy: -50.359
flat angles P-C4'-P energy: -34.856
tors. eta vs tors. theta energy: -35.882
Dist. restrs. and SS energy: 17.966 (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: 4
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -581.410330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.410330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.827174 (E_RNA)
where:
Base-Base interactions energy: -409.263
where: short stacking energy: -146.641
Base-Backbone interact. energy: -0.652
local terms energy: -185.911785
where:
bonds (distance) C4'-P energy: -42.200
bonds (distance) P-C4' energy: -50.752
flat angles C4'-P-C4' energy: -44.342
flat angles P-C4'-P energy: -23.814
tors. eta vs tors. theta energy: -24.805
Dist. restrs. and SS energy: 14.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -651.042900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.042900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.265167 (E_RNA)
where:
Base-Base interactions energy: -447.654
where: short stacking energy: -206.301
Base-Backbone interact. energy: 0.346
local terms energy: -208.956984
where:
bonds (distance) C4'-P energy: -42.992
bonds (distance) P-C4' energy: -51.699
flat angles C4'-P-C4' energy: -41.657
flat angles P-C4'-P energy: -30.219
tors. eta vs tors. theta energy: -42.390
Dist. restrs. and SS energy: 5.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -541.581858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.581858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.549379 (E_RNA)
where:
Base-Base interactions energy: -394.057
where: short stacking energy: -167.183
Base-Backbone interact. energy: 2.227
local terms energy: -181.719302
where:
bonds (distance) C4'-P energy: -37.768
bonds (distance) P-C4' energy: -50.263
flat angles C4'-P-C4' energy: -33.053
flat angles P-C4'-P energy: -32.585
tors. eta vs tors. theta energy: -28.051
Dist. restrs. and SS energy: 31.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -670.418039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.418039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.342603 (E_RNA)
where:
Base-Base interactions energy: -466.157
where: short stacking energy: -184.860
Base-Backbone interact. energy: 0.784
local terms energy: -205.969044
where:
bonds (distance) C4'-P energy: -39.534
bonds (distance) P-C4' energy: -35.814
flat angles C4'-P-C4' energy: -52.336
flat angles P-C4'-P energy: -26.688
tors. eta vs tors. theta energy: -51.597
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: 9, replica: 9
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -473.056814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.056814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.859120 (E_RNA)
where:
Base-Base interactions energy: -312.774
where: short stacking energy: -119.006
Base-Backbone interact. energy: 0.771
local terms energy: -177.855648
where:
bonds (distance) C4'-P energy: -48.503
bonds (distance) P-C4' energy: -49.173
flat angles C4'-P-C4' energy: -34.718
flat angles P-C4'-P energy: -26.622
tors. eta vs tors. theta energy: -18.839
Dist. restrs. and SS energy: 16.802 (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: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -554.729581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.729581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.253097 (E_RNA)
where:
Base-Base interactions energy: -384.622
where: short stacking energy: -144.801
Base-Backbone interact. energy: 1.786
local terms energy: -177.417443
where:
bonds (distance) C4'-P energy: -38.524
bonds (distance) P-C4' energy: -49.556
flat angles C4'-P-C4' energy: -39.128
flat angles P-C4'-P energy: -29.241
tors. eta vs tors. theta energy: -20.969
Dist. restrs. and SS energy: 5.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -809.970594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.970594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.730932 (E_RNA)
where:
Base-Base interactions energy: -571.252
where: short stacking energy: -221.817
Base-Backbone interact. energy: -1.871
local terms energy: -238.607836
where:
bonds (distance) C4'-P energy: -51.362
bonds (distance) P-C4' energy: -54.390
flat angles C4'-P-C4' energy: -48.937
flat angles P-C4'-P energy: -31.010
tors. eta vs tors. theta energy: -52.909
Dist. restrs. and SS energy: 1.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -705.051342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.051342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.123063 (E_RNA)
where:
Base-Base interactions energy: -480.795
where: short stacking energy: -197.566
Base-Backbone interact. energy: -0.729
local terms energy: -230.599015
where:
bonds (distance) C4'-P energy: -51.803
bonds (distance) P-C4' energy: -45.702
flat angles C4'-P-C4' energy: -53.857
flat angles P-C4'-P energy: -32.902
tors. eta vs tors. theta energy: -46.334
Dist. restrs. and SS energy: 7.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -668.980145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.980145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.503042 (E_RNA)
where:
Base-Base interactions energy: -454.208
where: short stacking energy: -165.322
Base-Backbone interact. energy: -2.307
local terms energy: -222.987773
where:
bonds (distance) C4'-P energy: -48.745
bonds (distance) P-C4' energy: -56.272
flat angles C4'-P-C4' energy: -48.245
flat angles P-C4'-P energy: -37.627
tors. eta vs tors. theta energy: -32.100
Dist. restrs. and SS energy: 10.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -651.455255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.455255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.027668 (E_RNA)
where:
Base-Base interactions energy: -446.403
where: short stacking energy: -176.301
Base-Backbone interact. energy: -2.057
local terms energy: -215.567859
where:
bonds (distance) C4'-P energy: -42.734
bonds (distance) P-C4' energy: -51.712
flat angles C4'-P-C4' energy: -49.926
flat angles P-C4'-P energy: -32.979
tors. eta vs tors. theta energy: -38.217
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: 5, replica: 6
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -723.206073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.206073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.506883 (E_RNA)
where:
Base-Base interactions energy: -508.737
where: short stacking energy: -200.307
Base-Backbone interact. energy: -0.857
local terms energy: -215.912698
where:
bonds (distance) C4'-P energy: -39.955
bonds (distance) P-C4' energy: -43.442
flat angles C4'-P-C4' energy: -50.058
flat angles P-C4'-P energy: -31.223
tors. eta vs tors. theta energy: -51.235
Dist. restrs. and SS energy: 2.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -583.111349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.111349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.613909 (E_RNA)
where:
Base-Base interactions energy: -395.484
where: short stacking energy: -160.892
Base-Backbone interact. energy: -1.348
local terms energy: -191.781580
where:
bonds (distance) C4'-P energy: -42.942
bonds (distance) P-C4' energy: -44.641
flat angles C4'-P-C4' energy: -44.266
flat angles P-C4'-P energy: -27.871
tors. eta vs tors. theta energy: -32.060
Dist. restrs. and SS energy: 5.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -771.195447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.195447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.115310 (E_RNA)
where:
Base-Base interactions energy: -547.642
where: short stacking energy: -229.288
Base-Backbone interact. energy: -0.791
local terms energy: -224.682753
where:
bonds (distance) C4'-P energy: -45.275
bonds (distance) P-C4' energy: -35.528
flat angles C4'-P-C4' energy: -46.071
flat angles P-C4'-P energy: -37.755
tors. eta vs tors. theta energy: -60.053
Dist. restrs. and SS energy: 1.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -592.855423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.855423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.544526 (E_RNA)
where:
Base-Base interactions energy: -409.937
where: short stacking energy: -146.754
Base-Backbone interact. energy: -0.493
local terms energy: -189.113912
where:
bonds (distance) C4'-P energy: -43.702
bonds (distance) P-C4' energy: -40.932
flat angles C4'-P-C4' energy: -51.404
flat angles P-C4'-P energy: -29.248
tors. eta vs tors. theta energy: -23.828
Dist. restrs. and SS energy: 6.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -618.612452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.612452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.732785 (E_RNA)
where:
Base-Base interactions energy: -418.525
where: short stacking energy: -172.044
Base-Backbone interact. energy: -0.438
local terms energy: -203.769224
where:
bonds (distance) C4'-P energy: -46.430
bonds (distance) P-C4' energy: -47.450
flat angles C4'-P-C4' energy: -39.273
flat angles P-C4'-P energy: -30.023
tors. eta vs tors. theta energy: -40.592
Dist. restrs. and SS energy: 4.120 (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: 9
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -512.271447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.271447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.011884 (E_RNA)
where:
Base-Base interactions energy: -332.232
where: short stacking energy: -141.268
Base-Backbone interact. energy: -1.115
local terms energy: -200.664934
where:
bonds (distance) C4'-P energy: -55.000
bonds (distance) P-C4' energy: -38.104
flat angles C4'-P-C4' energy: -46.704
flat angles P-C4'-P energy: -30.804
tors. eta vs tors. theta energy: -30.054
Dist. restrs. and SS energy: 21.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -838.640518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.640518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.204210 (E_RNA)
where:
Base-Base interactions energy: -619.263
where: short stacking energy: -245.163
Base-Backbone interact. energy: -1.241
local terms energy: -220.699666
where:
bonds (distance) C4'-P energy: -48.841
bonds (distance) P-C4' energy: -41.523
flat angles C4'-P-C4' energy: -48.364
flat angles P-C4'-P energy: -26.011
tors. eta vs tors. theta energy: -55.961
Dist. restrs. and SS energy: 2.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -739.459249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.459249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.767911 (E_RNA)
where:
Base-Base interactions energy: -502.737
where: short stacking energy: -216.513
Base-Backbone interact. energy: -1.272
local terms energy: -239.759366
where:
bonds (distance) C4'-P energy: -50.891
bonds (distance) P-C4' energy: -44.885
flat angles C4'-P-C4' energy: -49.870
flat angles P-C4'-P energy: -38.681
tors. eta vs tors. theta energy: -55.432
Dist. restrs. and SS energy: 4.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -680.168865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.168865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.372732 (E_RNA)
where:
Base-Base interactions energy: -456.530
where: short stacking energy: -186.682
Base-Backbone interact. energy: 0.695
local terms energy: -231.537614
where:
bonds (distance) C4'-P energy: -44.689
bonds (distance) P-C4' energy: -55.450
flat angles C4'-P-C4' energy: -51.017
flat angles P-C4'-P energy: -33.569
tors. eta vs tors. theta energy: -46.812
Dist. restrs. and SS energy: 7.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -736.377659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.377659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.632111 (E_RNA)
where:
Base-Base interactions energy: -508.450
where: short stacking energy: -189.903
Base-Backbone interact. energy: 0.638
local terms energy: -231.820070
where:
bonds (distance) C4'-P energy: -52.368
bonds (distance) P-C4' energy: -45.175
flat angles C4'-P-C4' energy: -54.864
flat angles P-C4'-P energy: -33.345
tors. eta vs tors. theta energy: -46.069
Dist. restrs. and SS energy: 3.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -640.002651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.002651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.761298 (E_RNA)
where:
Base-Base interactions energy: -456.837
where: short stacking energy: -178.078
Base-Backbone interact. energy: -1.872
local terms energy: -195.052094
where:
bonds (distance) C4'-P energy: -46.578
bonds (distance) P-C4' energy: -31.881
flat angles C4'-P-C4' energy: -40.464
flat angles P-C4'-P energy: -33.202
tors. eta vs tors. theta energy: -42.927
Dist. restrs. and SS energy: 13.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -770.735061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.735061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.501811 (E_RNA)
where:
Base-Base interactions energy: -539.819
where: short stacking energy: -215.627
Base-Backbone interact. energy: -1.976
local terms energy: -233.707200
where:
bonds (distance) C4'-P energy: -41.965
bonds (distance) P-C4' energy: -50.891
flat angles C4'-P-C4' energy: -54.843
flat angles P-C4'-P energy: -30.617
tors. eta vs tors. theta energy: -55.392
Dist. restrs. and SS energy: 4.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -601.179824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.179824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.183207 (E_RNA)
where:
Base-Base interactions energy: -411.610
where: short stacking energy: -164.747
Base-Backbone interact. energy: 3.639
local terms energy: -200.211514
where:
bonds (distance) C4'-P energy: -46.629
bonds (distance) P-C4' energy: -47.632
flat angles C4'-P-C4' energy: -44.672
flat angles P-C4'-P energy: -28.599
tors. eta vs tors. theta energy: -32.680
Dist. restrs. and SS energy: 7.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -639.472217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.472217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.637826 (E_RNA)
where:
Base-Base interactions energy: -418.118
where: short stacking energy: -189.858
Base-Backbone interact. energy: 3.418
local terms energy: -230.937163
where:
bonds (distance) C4'-P energy: -52.620
bonds (distance) P-C4' energy: -37.461
flat angles C4'-P-C4' energy: -53.830
flat angles P-C4'-P energy: -36.963
tors. eta vs tors. theta energy: -50.063
Dist. restrs. and SS energy: 6.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -628.092115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.092115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.646117 (E_RNA)
where:
Base-Base interactions energy: -453.949
where: short stacking energy: -169.121
Base-Backbone interact. energy: -0.834
local terms energy: -176.862720
where:
bonds (distance) C4'-P energy: -36.299
bonds (distance) P-C4' energy: -36.971
flat angles C4'-P-C4' energy: -42.438
flat angles P-C4'-P energy: -23.361
tors. eta vs tors. theta energy: -37.795
Dist. restrs. and SS energy: 3.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -540.004990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.004990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.828307 (E_RNA)
where:
Base-Base interactions energy: -366.627
where: short stacking energy: -155.857
Base-Backbone interact. energy: 1.489
local terms energy: -198.690525
where:
bonds (distance) C4'-P energy: -41.181
bonds (distance) P-C4' energy: -52.975
flat angles C4'-P-C4' energy: -41.123
flat angles P-C4'-P energy: -30.661
tors. eta vs tors. theta energy: -32.751
Dist. restrs. and SS energy: 23.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -872.369977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.369977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.589027 (E_RNA)
where:
Base-Base interactions energy: -618.862
where: short stacking energy: -257.146
Base-Backbone interact. energy: -0.268
local terms energy: -256.458407
where:
bonds (distance) C4'-P energy: -48.288
bonds (distance) P-C4' energy: -53.122
flat angles C4'-P-C4' energy: -58.319
flat angles P-C4'-P energy: -31.463
tors. eta vs tors. theta energy: -65.267
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: 2, replica: 3
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -755.848616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.848616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.493923 (E_RNA)
where:
Base-Base interactions energy: -514.021
where: short stacking energy: -215.640
Base-Backbone interact. energy: -0.470
local terms energy: -247.002371
where:
bonds (distance) C4'-P energy: -49.141
bonds (distance) P-C4' energy: -52.037
flat angles C4'-P-C4' energy: -57.993
flat angles P-C4'-P energy: -38.192
tors. eta vs tors. theta energy: -49.639
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: 3, replica: 6
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -754.892492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.892492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.365003 (E_RNA)
where:
Base-Base interactions energy: -530.968
where: short stacking energy: -212.287
Base-Backbone interact. energy: -3.420
local terms energy: -223.976792
where:
bonds (distance) C4'-P energy: -39.484
bonds (distance) P-C4' energy: -50.678
flat angles C4'-P-C4' energy: -53.522
flat angles P-C4'-P energy: -29.686
tors. eta vs tors. theta energy: -50.607
Dist. restrs. and SS energy: 3.473 (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: 2
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -651.018985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.018985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.602840 (E_RNA)
where:
Base-Base interactions energy: -435.847
where: short stacking energy: -177.533
Base-Backbone interact. energy: -0.848
local terms energy: -220.908015
where:
bonds (distance) C4'-P energy: -44.248
bonds (distance) P-C4' energy: -49.938
flat angles C4'-P-C4' energy: -52.719
flat angles P-C4'-P energy: -35.897
tors. eta vs tors. theta energy: -38.106
Dist. restrs. and SS energy: 6.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -797.740983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.740983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.220867 (E_RNA)
where:
Base-Base interactions energy: -547.888
where: short stacking energy: -212.575
Base-Backbone interact. energy: -1.481
local terms energy: -250.851657
where:
bonds (distance) C4'-P energy: -44.978
bonds (distance) P-C4' energy: -46.490
flat angles C4'-P-C4' energy: -52.103
flat angles P-C4'-P energy: -42.306
tors. eta vs tors. theta energy: -64.975
Dist. restrs. and SS energy: 2.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -630.332952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.332952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.157645 (E_RNA)
where:
Base-Base interactions energy: -434.946
where: short stacking energy: -175.213
Base-Backbone interact. energy: -0.922
local terms energy: -210.288869
where:
bonds (distance) C4'-P energy: -41.772
bonds (distance) P-C4' energy: -50.623
flat angles C4'-P-C4' energy: -49.668
flat angles P-C4'-P energy: -20.977
tors. eta vs tors. theta energy: -47.249
Dist. restrs. and SS energy: 15.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -679.342090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.342090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.616443 (E_RNA)
where:
Base-Base interactions energy: -477.846
where: short stacking energy: -212.158
Base-Backbone interact. energy: -2.657
local terms energy: -202.113684
where:
bonds (distance) C4'-P energy: -50.318
bonds (distance) P-C4' energy: -38.441
flat angles C4'-P-C4' energy: -43.346
flat angles P-C4'-P energy: -20.293
tors. eta vs tors. theta energy: -49.716
Dist. restrs. and SS energy: 3.274 (S_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: 6
Temperature: 1.250000
Total energy: -664.309397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.309397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.358935 (E_RNA)
where:
Base-Base interactions energy: -479.239
where: short stacking energy: -188.456
Base-Backbone interact. energy: -0.125
local terms energy: -189.995407
where:
bonds (distance) C4'-P energy: -32.375
bonds (distance) P-C4' energy: -42.655
flat angles C4'-P-C4' energy: -38.257
flat angles P-C4'-P energy: -25.372
tors. eta vs tors. theta energy: -51.337
Dist. restrs. and SS energy: 5.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -641.295639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.295639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.285810 (E_RNA)
where:
Base-Base interactions energy: -431.838
where: short stacking energy: -164.884
Base-Backbone interact. energy: 0.195
local terms energy: -214.643427
where:
bonds (distance) C4'-P energy: -45.293
bonds (distance) P-C4' energy: -50.118
flat angles C4'-P-C4' energy: -49.270
flat angles P-C4'-P energy: -32.445
tors. eta vs tors. theta energy: -37.518
Dist. restrs. and SS energy: 4.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -546.235293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.235293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.761033 (E_RNA)
where:
Base-Base interactions energy: -370.961
where: short stacking energy: -156.681
Base-Backbone interact. energy: -1.759
local terms energy: -191.040883
where:
bonds (distance) C4'-P energy: -39.361
bonds (distance) P-C4' energy: -45.733
flat angles C4'-P-C4' energy: -38.286
flat angles P-C4'-P energy: -27.678
tors. eta vs tors. theta energy: -39.983
Dist. restrs. and SS energy: 17.526 (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: 1
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -877.450508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.450508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.788927 (E_RNA)
where:
Base-Base interactions energy: -638.180
where: short stacking energy: -251.790
Base-Backbone interact. energy: -0.401
local terms energy: -241.207728
where:
bonds (distance) C4'-P energy: -57.771
bonds (distance) P-C4' energy: -49.948
flat angles C4'-P-C4' energy: -53.085
flat angles P-C4'-P energy: -24.967
tors. eta vs tors. theta energy: -55.437
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: 2, replica: 6
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -761.562695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.562695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.726551 (E_RNA)
where:
Base-Base interactions energy: -522.819
where: short stacking energy: -210.462
Base-Backbone interact. energy: 0.800
local terms energy: -245.707313
where:
bonds (distance) C4'-P energy: -49.840
bonds (distance) P-C4' energy: -52.973
flat angles C4'-P-C4' energy: -56.765
flat angles P-C4'-P energy: -31.595
tors. eta vs tors. theta energy: -54.535
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: 3, replica: 3
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -728.848065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.848065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.287164 (E_RNA)
where:
Base-Base interactions energy: -492.643
where: short stacking energy: -207.703
Base-Backbone interact. energy: -0.396
local terms energy: -240.248680
where:
bonds (distance) C4'-P energy: -56.581
bonds (distance) P-C4' energy: -45.877
flat angles C4'-P-C4' energy: -54.594
flat angles P-C4'-P energy: -33.960
tors. eta vs tors. theta energy: -49.237
Dist. restrs. and SS energy: 4.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -830.580872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.580872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.955599 (E_RNA)
where:
Base-Base interactions energy: -597.886
where: short stacking energy: -241.545
Base-Backbone interact. energy: -0.829
local terms energy: -233.241018
where:
bonds (distance) C4'-P energy: -44.569
bonds (distance) P-C4' energy: -51.029
flat angles C4'-P-C4' energy: -48.350
flat angles P-C4'-P energy: -31.801
tors. eta vs tors. theta energy: -57.492
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: 5, replica: 2
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -656.141973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.141973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.137706 (E_RNA)
where:
Base-Base interactions energy: -439.861
where: short stacking energy: -184.555
Base-Backbone interact. energy: -2.160
local terms energy: -223.116379
where:
bonds (distance) C4'-P energy: -49.209
bonds (distance) P-C4' energy: -45.796
flat angles C4'-P-C4' energy: -49.941
flat angles P-C4'-P energy: -32.825
tors. eta vs tors. theta energy: -45.347
Dist. restrs. and SS energy: 8.996 (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: 4
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -718.880498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.880498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.477392 (E_RNA)
where:
Base-Base interactions energy: -499.312
where: short stacking energy: -198.470
Base-Backbone interact. energy: -0.909
local terms energy: -221.256359
where:
bonds (distance) C4'-P energy: -40.682
bonds (distance) P-C4' energy: -52.272
flat angles C4'-P-C4' energy: -50.505
flat angles P-C4'-P energy: -29.978
tors. eta vs tors. theta energy: -47.819
Dist. restrs. and SS energy: 2.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -607.538034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.538034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.397633 (E_RNA)
where:
Base-Base interactions energy: -420.646
where: short stacking energy: -189.094
Base-Backbone interact. energy: -1.079
local terms energy: -208.673338
where:
bonds (distance) C4'-P energy: -33.042
bonds (distance) P-C4' energy: -39.664
flat angles C4'-P-C4' energy: -47.270
flat angles P-C4'-P energy: -37.340
tors. eta vs tors. theta energy: -51.357
Dist. restrs. and SS energy: 22.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -704.239076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.239076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.847262 (E_RNA)
where:
Base-Base interactions energy: -506.450
where: short stacking energy: -198.570
Base-Backbone interact. energy: -1.448
local terms energy: -198.948899
where:
bonds (distance) C4'-P energy: -46.007
bonds (distance) P-C4' energy: -34.837
flat angles C4'-P-C4' energy: -36.514
flat angles P-C4'-P energy: -29.913
tors. eta vs tors. theta energy: -51.678
Dist. restrs. and SS energy: 2.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -696.703213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.703213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.315894 (E_RNA)
where:
Base-Base interactions energy: -490.346
where: short stacking energy: -189.479
Base-Backbone interact. energy: 0.012
local terms energy: -207.982245
where:
bonds (distance) C4'-P energy: -33.780
bonds (distance) P-C4' energy: -53.030
flat angles C4'-P-C4' energy: -46.759
flat angles P-C4'-P energy: -27.690
tors. eta vs tors. theta energy: -46.723
Dist. restrs. and SS energy: 1.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -596.152888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.152888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.494826 (E_RNA)
where:
Base-Base interactions energy: -426.248
where: short stacking energy: -161.812
Base-Backbone interact. energy: -1.370
local terms energy: -174.875963
where:
bonds (distance) C4'-P energy: -36.469
bonds (distance) P-C4' energy: -43.065
flat angles C4'-P-C4' energy: -35.909
flat angles P-C4'-P energy: -22.065
tors. eta vs tors. theta energy: -37.369
Dist. restrs. and SS energy: 6.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -880.902462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.902462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.349399 (E_RNA)
where:
Base-Base interactions energy: -625.113
where: short stacking energy: -254.894
Base-Backbone interact. energy: -0.146
local terms energy: -258.089955
where:
bonds (distance) C4'-P energy: -48.688
bonds (distance) P-C4' energy: -52.807
flat angles C4'-P-C4' energy: -60.228
flat angles P-C4'-P energy: -36.024
tors. eta vs tors. theta energy: -60.343
Dist. restrs. and SS energy: 2.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -748.866540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.866540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.125792 (E_RNA)
where:
Base-Base interactions energy: -523.651
where: short stacking energy: -205.144
Base-Backbone interact. energy: -1.075
local terms energy: -225.399313
where:
bonds (distance) C4'-P energy: -51.526
bonds (distance) P-C4' energy: -39.598
flat angles C4'-P-C4' energy: -54.791
flat angles P-C4'-P energy: -25.943
tors. eta vs tors. theta energy: -53.541
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: 3, replica: 8
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -879.444976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.444976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.730800 (E_RNA)
where:
Base-Base interactions energy: -636.934
where: short stacking energy: -242.707
Base-Backbone interact. energy: -1.573
local terms energy: -242.223660
where:
bonds (distance) C4'-P energy: -52.444
bonds (distance) P-C4' energy: -49.708
flat angles C4'-P-C4' energy: -48.787
flat angles P-C4'-P energy: -30.312
tors. eta vs tors. theta energy: -60.973
Dist. restrs. and SS energy: 1.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -694.677410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.677410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.788514 (E_RNA)
where:
Base-Base interactions energy: -469.423
where: short stacking energy: -195.252
Base-Backbone interact. energy: 0.329
local terms energy: -231.694952
where:
bonds (distance) C4'-P energy: -47.083
bonds (distance) P-C4' energy: -47.289
flat angles C4'-P-C4' energy: -53.272
flat angles P-C4'-P energy: -36.664
tors. eta vs tors. theta energy: -47.387
Dist. restrs. and SS energy: 6.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -732.509736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.509736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.740951 (E_RNA)
where:
Base-Base interactions energy: -519.715
where: short stacking energy: -201.998
Base-Backbone interact. energy: -0.529
local terms energy: -213.496835
where:
bonds (distance) C4'-P energy: -45.014
bonds (distance) P-C4' energy: -50.833
flat angles C4'-P-C4' energy: -48.890
flat angles P-C4'-P energy: -27.959
tors. eta vs tors. theta energy: -40.801
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: 6, replica: 2
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -620.419158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.419158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.581674 (E_RNA)
where:
Base-Base interactions energy: -415.191
where: short stacking energy: -161.704
Base-Backbone interact. energy: -5.603
local terms energy: -209.787789
where:
bonds (distance) C4'-P energy: -39.163
bonds (distance) P-C4' energy: -50.923
flat angles C4'-P-C4' energy: -51.068
flat angles P-C4'-P energy: -30.039
tors. eta vs tors. theta energy: -38.594
Dist. restrs. and SS energy: 10.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -773.238447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.238447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.866742 (E_RNA)
where:
Base-Base interactions energy: -549.364
where: short stacking energy: -232.091
Base-Backbone interact. energy: -0.723
local terms energy: -227.779879
where:
bonds (distance) C4'-P energy: -47.164
bonds (distance) P-C4' energy: -41.298
flat angles C4'-P-C4' energy: -52.054
flat angles P-C4'-P energy: -27.758
tors. eta vs tors. theta energy: -59.507
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: 8, replica: 5
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -636.485696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.485696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.964702 (E_RNA)
where:
Base-Base interactions energy: -453.752
where: short stacking energy: -187.450
Base-Backbone interact. energy: 1.616
local terms energy: -192.829036
where:
bonds (distance) C4'-P energy: -33.314
bonds (distance) P-C4' energy: -39.846
flat angles C4'-P-C4' energy: -45.038
flat angles P-C4'-P energy: -24.877
tors. eta vs tors. theta energy: -49.754
Dist. restrs. and SS energy: 8.479 (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: 7
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -696.233232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.233232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.992350 (E_RNA)
where:
Base-Base interactions energy: -488.760
where: short stacking energy: -186.887
Base-Backbone interact. energy: 1.780
local terms energy: -211.012166
where:
bonds (distance) C4'-P energy: -45.170
bonds (distance) P-C4' energy: -47.530
flat angles C4'-P-C4' energy: -45.771
flat angles P-C4'-P energy: -27.809
tors. eta vs tors. theta energy: -44.732
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: 10, replica: 9
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -593.831563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.831563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.306870 (E_RNA)
where:
Base-Base interactions energy: -423.596
where: short stacking energy: -171.589
Base-Backbone interact. energy: -1.189
local terms energy: -173.522578
where:
bonds (distance) C4'-P energy: -38.933
bonds (distance) P-C4' energy: -31.837
flat angles C4'-P-C4' energy: -53.144
flat angles P-C4'-P energy: -21.181
tors. eta vs tors. theta energy: -28.428
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: 1, replica: 1
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -853.170667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.170667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.332667 (E_RNA)
where:
Base-Base interactions energy: -602.333
where: short stacking energy: -240.282
Base-Backbone interact. energy: 0.149
local terms energy: -255.148484
where:
bonds (distance) C4'-P energy: -53.075
bonds (distance) P-C4' energy: -45.839
flat angles C4'-P-C4' energy: -56.437
flat angles P-C4'-P energy: -38.376
tors. eta vs tors. theta energy: -61.422
Dist. restrs. and SS energy: 4.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -880.110430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.110430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.546304 (E_RNA)
where:
Base-Base interactions energy: -625.536
where: short stacking energy: -251.998
Base-Backbone interact. energy: -0.367
local terms energy: -255.643174
where:
bonds (distance) C4'-P energy: -43.443
bonds (distance) P-C4' energy: -54.872
flat angles C4'-P-C4' energy: -53.369
flat angles P-C4'-P energy: -35.419
tors. eta vs tors. theta energy: -68.539
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: 6
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -750.768179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.768179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.068237 (E_RNA)
where:
Base-Base interactions energy: -530.578
where: short stacking energy: -211.082
Base-Backbone interact. energy: 2.059
local terms energy: -224.549252
where:
bonds (distance) C4'-P energy: -42.757
bonds (distance) P-C4' energy: -47.963
flat angles C4'-P-C4' energy: -45.736
flat angles P-C4'-P energy: -33.866
tors. eta vs tors. theta energy: -54.227
Dist. restrs. and SS energy: 2.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -761.545220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.545220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.071342 (E_RNA)
where:
Base-Base interactions energy: -529.554
where: short stacking energy: -204.926
Base-Backbone interact. energy: -0.203
local terms energy: -234.315159
where:
bonds (distance) C4'-P energy: -45.486
bonds (distance) P-C4' energy: -51.707
flat angles C4'-P-C4' energy: -50.424
flat angles P-C4'-P energy: -41.184
tors. eta vs tors. theta energy: -45.514
Dist. restrs. and SS energy: 2.526 (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: 3
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -676.697361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.697361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.114326 (E_RNA)
where:
Base-Base interactions energy: -465.801
where: short stacking energy: -205.905
Base-Backbone interact. energy: -1.167
local terms energy: -220.146493
where:
bonds (distance) C4'-P energy: -38.426
bonds (distance) P-C4' energy: -46.290
flat angles C4'-P-C4' energy: -55.628
flat angles P-C4'-P energy: -34.476
tors. eta vs tors. theta energy: -45.328
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: 6, replica: 10
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -810.386451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.386451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.400486 (E_RNA)
where:
Base-Base interactions energy: -571.653
where: short stacking energy: -235.096
Base-Backbone interact. energy: 1.741
local terms energy: -242.488578
where:
bonds (distance) C4'-P energy: -43.927
bonds (distance) P-C4' energy: -50.512
flat angles C4'-P-C4' energy: -49.427
flat angles P-C4'-P energy: -30.708
tors. eta vs tors. theta energy: -67.915
Dist. restrs. and SS energy: 2.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -595.045809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.045809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.780333 (E_RNA)
where:
Base-Base interactions energy: -408.152
where: short stacking energy: -168.972
Base-Backbone interact. energy: -2.712
local terms energy: -190.916845
where:
bonds (distance) C4'-P energy: -38.251
bonds (distance) P-C4' energy: -42.260
flat angles C4'-P-C4' energy: -42.216
flat angles P-C4'-P energy: -29.746
tors. eta vs tors. theta energy: -38.444
Dist. restrs. and SS energy: 6.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -737.443511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.443511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.144862 (E_RNA)
where:
Base-Base interactions energy: -533.993
where: short stacking energy: -213.575
Base-Backbone interact. energy: 0.427
local terms energy: -210.578874
where:
bonds (distance) C4'-P energy: -39.021
bonds (distance) P-C4' energy: -51.851
flat angles C4'-P-C4' energy: -45.345
flat angles P-C4'-P energy: -28.643
tors. eta vs tors. theta energy: -45.720
Dist. restrs. and SS energy: 6.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -661.329035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.329035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.617688 (E_RNA)
where:
Base-Base interactions energy: -438.663
where: short stacking energy: -159.197
Base-Backbone interact. energy: -0.598
local terms energy: -234.357473
where:
bonds (distance) C4'-P energy: -37.239
bonds (distance) P-C4' energy: -62.149
flat angles C4'-P-C4' energy: -58.049
flat angles P-C4'-P energy: -30.516
tors. eta vs tors. theta energy: -46.404
Dist. restrs. and SS energy: 12.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -643.513192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.513192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.631192 (E_RNA)
where:
Base-Base interactions energy: -455.632
where: short stacking energy: -182.893
Base-Backbone interact. energy: -0.884
local terms energy: -191.114319
where:
bonds (distance) C4'-P energy: -34.871
bonds (distance) P-C4' energy: -38.712
flat angles C4'-P-C4' energy: -38.020
flat angles P-C4'-P energy: -31.999
tors. eta vs tors. theta energy: -47.512
Dist. restrs. and SS energy: 4.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -914.907794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.907794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.682069 (E_RNA)
where:
Base-Base interactions energy: -640.219
where: short stacking energy: -255.049
Base-Backbone interact. energy: -2.201
local terms energy: -274.262110
where:
bonds (distance) C4'-P energy: -55.757
bonds (distance) P-C4' energy: -49.978
flat angles C4'-P-C4' energy: -57.560
flat angles P-C4'-P energy: -37.047
tors. eta vs tors. theta energy: -73.920
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: 2, replica: 1
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -839.890448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.890448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.666761 (E_RNA)
where:
Base-Base interactions energy: -594.544
where: short stacking energy: -228.629
Base-Backbone interact. energy: -0.543
local terms energy: -247.580086
where:
bonds (distance) C4'-P energy: -45.005
bonds (distance) P-C4' energy: -56.194
flat angles C4'-P-C4' energy: -54.131
flat angles P-C4'-P energy: -38.989
tors. eta vs tors. theta energy: -53.261
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: 3, replica: 4
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -824.878332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.878332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.753917 (E_RNA)
where:
Base-Base interactions energy: -586.382
where: short stacking energy: -232.778
Base-Backbone interact. energy: 0.881
local terms energy: -240.253102
where:
bonds (distance) C4'-P energy: -48.184
bonds (distance) P-C4' energy: -43.665
flat angles C4'-P-C4' energy: -58.354
flat angles P-C4'-P energy: -35.005
tors. eta vs tors. theta energy: -55.045
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: 4, replica: 6
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -751.644306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.644306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.837744 (E_RNA)
where:
Base-Base interactions energy: -517.029
where: short stacking energy: -209.276
Base-Backbone interact. energy: -0.482
local terms energy: -236.326505
where:
bonds (distance) C4'-P energy: -44.464
bonds (distance) P-C4' energy: -51.676
flat angles C4'-P-C4' energy: -51.477
flat angles P-C4'-P energy: -34.907
tors. eta vs tors. theta energy: -53.803
Dist. restrs. and SS energy: 2.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -824.667462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.667462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.209551 (E_RNA)
where:
Base-Base interactions energy: -587.247
where: short stacking energy: -233.527
Base-Backbone interact. energy: -1.646
local terms energy: -237.316534
where:
bonds (distance) C4'-P energy: -43.783
bonds (distance) P-C4' energy: -48.406
flat angles C4'-P-C4' energy: -44.469
flat angles P-C4'-P energy: -40.337
tors. eta vs tors. theta energy: -60.323
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: 3
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -682.747042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.747042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.750647 (E_RNA)
where:
Base-Base interactions energy: -462.340
where: short stacking energy: -194.821
Base-Backbone interact. energy: -1.660
local terms energy: -226.750796
where:
bonds (distance) C4'-P energy: -40.662
bonds (distance) P-C4' energy: -56.102
flat angles C4'-P-C4' energy: -54.536
flat angles P-C4'-P energy: -25.961
tors. eta vs tors. theta energy: -49.489
Dist. restrs. and SS energy: 8.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -752.899478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.899478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.674705 (E_RNA)
where:
Base-Base interactions energy: -537.249
where: short stacking energy: -222.284
Base-Backbone interact. energy: -0.772
local terms energy: -219.653059
where:
bonds (distance) C4'-P energy: -33.334
bonds (distance) P-C4' energy: -47.026
flat angles C4'-P-C4' energy: -46.954
flat angles P-C4'-P energy: -33.294
tors. eta vs tors. theta energy: -59.046
Dist. restrs. and SS energy: 4.775 (S_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: -548.064378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.064378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.709259 (E_RNA)
where:
Base-Base interactions energy: -370.178
where: short stacking energy: -152.888
Base-Backbone interact. energy: -0.944
local terms energy: -188.587337
where:
bonds (distance) C4'-P energy: -48.936
bonds (distance) P-C4' energy: -38.310
flat angles C4'-P-C4' energy: -42.289
flat angles P-C4'-P energy: -28.353
tors. eta vs tors. theta energy: -30.700
Dist. restrs. and SS energy: 11.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -613.159774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.159774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.627068 (E_RNA)
where:
Base-Base interactions energy: -447.909
where: short stacking energy: -174.278
Base-Backbone interact. energy: 1.405
local terms energy: -171.123202
where:
bonds (distance) C4'-P energy: -35.797
bonds (distance) P-C4' energy: -39.260
flat angles C4'-P-C4' energy: -41.950
flat angles P-C4'-P energy: -16.108
tors. eta vs tors. theta energy: -38.008
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: 10, replica: 5
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -633.063107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.063107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.159922 (E_RNA)
where:
Base-Base interactions energy: -458.012
where: short stacking energy: -187.620
Base-Backbone interact. energy: -0.576
local terms energy: -181.572318
where:
bonds (distance) C4'-P energy: -40.832
bonds (distance) P-C4' energy: -36.520
flat angles C4'-P-C4' energy: -41.426
flat angles P-C4'-P energy: -22.486
tors. eta vs tors. theta energy: -40.308
Dist. restrs. and SS energy: 7.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -912.567432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.567432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.555900 (E_RNA)
where:
Base-Base interactions energy: -641.273
where: short stacking energy: -257.692
Base-Backbone interact. energy: 0.773
local terms energy: -274.055652
where:
bonds (distance) C4'-P energy: -45.107
bonds (distance) P-C4' energy: -54.409
flat angles C4'-P-C4' energy: -59.537
flat angles P-C4'-P energy: -40.571
tors. eta vs tors. theta energy: -74.432
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: 2, replica: 4
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -882.801039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.801039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.747982 (E_RNA)
where:
Base-Base interactions energy: -630.872
where: short stacking energy: -254.094
Base-Backbone interact. energy: -0.833
local terms energy: -252.043802
where:
bonds (distance) C4'-P energy: -45.040
bonds (distance) P-C4' energy: -44.418
flat angles C4'-P-C4' energy: -55.576
flat angles P-C4'-P energy: -37.162
tors. eta vs tors. theta energy: -69.847
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: 3, replica: 1
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -834.806559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.806559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.676941 (E_RNA)
where:
Base-Base interactions energy: -590.425
where: short stacking energy: -226.914
Base-Backbone interact. energy: -2.203
local terms energy: -245.049147
where:
bonds (distance) C4'-P energy: -50.351
bonds (distance) P-C4' energy: -47.857
flat angles C4'-P-C4' energy: -53.695
flat angles P-C4'-P energy: -35.514
tors. eta vs tors. theta energy: -57.632
Dist. restrs. and SS energy: 2.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -852.518897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.518897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.687925 (E_RNA)
where:
Base-Base interactions energy: -592.775
where: short stacking energy: -228.889
Base-Backbone interact. energy: -1.092
local terms energy: -260.821060
where:
bonds (distance) C4'-P energy: -49.920
bonds (distance) P-C4' energy: -42.230
flat angles C4'-P-C4' energy: -59.653
flat angles P-C4'-P energy: -38.182
tors. eta vs tors. theta energy: -70.836
Dist. restrs. and SS energy: 2.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -733.862786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.862786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.209812 (E_RNA)
where:
Base-Base interactions energy: -515.191
where: short stacking energy: -190.471
Base-Backbone interact. energy: -0.394
local terms energy: -219.625501
where:
bonds (distance) C4'-P energy: -36.084
bonds (distance) P-C4' energy: -50.764
flat angles C4'-P-C4' energy: -50.377
flat angles P-C4'-P energy: -36.235
tors. eta vs tors. theta energy: -46.166
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: 6, replica: 7
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -785.995656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.995656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.208921 (E_RNA)
where:
Base-Base interactions energy: -559.194
where: short stacking energy: -215.120
Base-Backbone interact. energy: -3.083
local terms energy: -227.932093
where:
bonds (distance) C4'-P energy: -48.156
bonds (distance) P-C4' energy: -40.772
flat angles C4'-P-C4' energy: -46.937
flat angles P-C4'-P energy: -33.850
tors. eta vs tors. theta energy: -58.217
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: 7, replica: 3
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -665.116449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.116449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.116555 (E_RNA)
where:
Base-Base interactions energy: -453.315
where: short stacking energy: -197.323
Base-Backbone interact. energy: -0.581
local terms energy: -218.220866
where:
bonds (distance) C4'-P energy: -45.853
bonds (distance) P-C4' energy: -51.164
flat angles C4'-P-C4' energy: -39.789
flat angles P-C4'-P energy: -31.140
tors. eta vs tors. theta energy: -50.276
Dist. restrs. and SS energy: 7.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -688.805360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.805360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.327843 (E_RNA)
where:
Base-Base interactions energy: -474.422
where: short stacking energy: -203.697
Base-Backbone interact. energy: -2.051
local terms energy: -216.854263
where:
bonds (distance) C4'-P energy: -50.023
bonds (distance) P-C4' energy: -45.991
flat angles C4'-P-C4' energy: -46.365
flat angles P-C4'-P energy: -32.044
tors. eta vs tors. theta energy: -42.432
Dist. restrs. and SS energy: 4.522 (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: 2
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -523.022468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.022468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.920506 (E_RNA)
where:
Base-Base interactions energy: -372.475
where: short stacking energy: -134.337
Base-Backbone interact. energy: 2.051
local terms energy: -162.496545
where:
bonds (distance) C4'-P energy: -33.213
bonds (distance) P-C4' energy: -43.341
flat angles C4'-P-C4' energy: -37.885
flat angles P-C4'-P energy: -18.382
tors. eta vs tors. theta energy: -29.676
Dist. restrs. and SS energy: 9.898 (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: 5
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -644.813033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.813033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.466465 (E_RNA)
where:
Base-Base interactions energy: -455.927
where: short stacking energy: -181.280
Base-Backbone interact. energy: -1.539
local terms energy: -192.000732
where:
bonds (distance) C4'-P energy: -37.876
bonds (distance) P-C4' energy: -35.507
flat angles C4'-P-C4' energy: -39.429
flat angles P-C4'-P energy: -32.560
tors. eta vs tors. theta energy: -46.629
Dist. restrs. and SS energy: 4.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -927.101692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.101692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.120692 (E_RNA)
where:
Base-Base interactions energy: -644.898
where: short stacking energy: -263.110
Base-Backbone interact. energy: -1.203
local terms energy: -282.019532
where:
bonds (distance) C4'-P energy: -47.640
bonds (distance) P-C4' energy: -51.768
flat angles C4'-P-C4' energy: -61.253
flat angles P-C4'-P energy: -45.502
tors. eta vs tors. theta energy: -75.857
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: 2, replica: 4
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -887.038165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.038165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.105742 (E_RNA)
where:
Base-Base interactions energy: -623.784
where: short stacking energy: -238.176
Base-Backbone interact. energy: -0.994
local terms energy: -263.327809
where:
bonds (distance) C4'-P energy: -53.205
bonds (distance) P-C4' energy: -53.850
flat angles C4'-P-C4' energy: -53.102
flat angles P-C4'-P energy: -37.149
tors. eta vs tors. theta energy: -66.022
Dist. restrs. and SS energy: 1.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -871.945494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.945494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.483057 (E_RNA)
where:
Base-Base interactions energy: -621.959
where: short stacking energy: -255.614
Base-Backbone interact. energy: -0.509
local terms energy: -250.015036
where:
bonds (distance) C4'-P energy: -44.607
bonds (distance) P-C4' energy: -50.491
flat angles C4'-P-C4' energy: -49.331
flat angles P-C4'-P energy: -34.159
tors. eta vs tors. theta energy: -71.426
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: 1
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -832.446440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.446440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.522568 (E_RNA)
where:
Base-Base interactions energy: -581.293
where: short stacking energy: -227.725
Base-Backbone interact. energy: -0.031
local terms energy: -254.198680
where:
bonds (distance) C4'-P energy: -46.132
bonds (distance) P-C4' energy: -51.852
flat angles C4'-P-C4' energy: -57.398
flat angles P-C4'-P energy: -38.724
tors. eta vs tors. theta energy: -60.092
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: 5, replica: 7
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -808.377717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.377717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.772028 (E_RNA)
where:
Base-Base interactions energy: -565.025
where: short stacking energy: -228.686
Base-Backbone interact. energy: -0.294
local terms energy: -245.452231
where:
bonds (distance) C4'-P energy: -46.271
bonds (distance) P-C4' energy: -46.480
flat angles C4'-P-C4' energy: -52.885
flat angles P-C4'-P energy: -40.583
tors. eta vs tors. theta energy: -59.234
Dist. restrs. and SS energy: 2.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -705.858397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.858397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.875202 (E_RNA)
where:
Base-Base interactions energy: -494.304
where: short stacking energy: -218.294
Base-Backbone interact. energy: 2.266
local terms energy: -217.836524
where:
bonds (distance) C4'-P energy: -44.428
bonds (distance) P-C4' energy: -53.434
flat angles C4'-P-C4' energy: -42.309
flat angles P-C4'-P energy: -24.599
tors. eta vs tors. theta energy: -53.066
Dist. restrs. and SS energy: 4.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -688.199052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.199052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.817455 (E_RNA)
where:
Base-Base interactions energy: -478.529
where: short stacking energy: -186.106
Base-Backbone interact. energy: -1.838
local terms energy: -211.449798
where:
bonds (distance) C4'-P energy: -41.459
bonds (distance) P-C4' energy: -43.952
flat angles C4'-P-C4' energy: -52.964
flat angles P-C4'-P energy: -32.968
tors. eta vs tors. theta energy: -40.107
Dist. restrs. and SS energy: 3.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -660.585594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.585594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.350342 (E_RNA)
where:
Base-Base interactions energy: -464.437
where: short stacking energy: -197.500
Base-Backbone interact. energy: -0.481
local terms energy: -198.432310
where:
bonds (distance) C4'-P energy: -41.817
bonds (distance) P-C4' energy: -41.564
flat angles C4'-P-C4' energy: -40.677
flat angles P-C4'-P energy: -25.769
tors. eta vs tors. theta energy: -48.605
Dist. restrs. and SS energy: 2.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -621.528307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.528307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.331706 (E_RNA)
where:
Base-Base interactions energy: -436.779
where: short stacking energy: -187.254
Base-Backbone interact. energy: 1.707
local terms energy: -202.259397
where:
bonds (distance) C4'-P energy: -34.072
bonds (distance) P-C4' energy: -52.479
flat angles C4'-P-C4' energy: -45.340
flat angles P-C4'-P energy: -27.773
tors. eta vs tors. theta energy: -42.596
Dist. restrs. and SS energy: 15.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -511.676397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.676397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.276695 (E_RNA)
where:
Base-Base interactions energy: -351.821
where: short stacking energy: -146.223
Base-Backbone interact. energy: -1.168
local terms energy: -173.288110
where:
bonds (distance) C4'-P energy: -34.269
bonds (distance) P-C4' energy: -44.199
flat angles C4'-P-C4' energy: -42.845
flat angles P-C4'-P energy: -25.023
tors. eta vs tors. theta energy: -26.951
Dist. restrs. and SS energy: 14.600 (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: 13
Temperature: 0.900000
Total energy: -911.345459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.345459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.774667 (E_RNA)
where:
Base-Base interactions energy: -642.108
where: short stacking energy: -265.798
Base-Backbone interact. energy: -1.545
local terms energy: -268.122198
where:
bonds (distance) C4'-P energy: -53.919
bonds (distance) P-C4' energy: -55.425
flat angles C4'-P-C4' energy: -51.680
flat angles P-C4'-P energy: -34.987
tors. eta vs tors. theta energy: -72.112
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -896.605961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.605961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.444879 (E_RNA)
where:
Base-Base interactions energy: -632.143
where: short stacking energy: -258.470
Base-Backbone interact. energy: -1.689
local terms energy: -263.613602
where:
bonds (distance) C4'-P energy: -45.306
bonds (distance) P-C4' energy: -52.425
flat angles C4'-P-C4' energy: -54.754
flat angles P-C4'-P energy: -38.450
tors. eta vs tors. theta energy: -72.679
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: 10
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -863.406796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.406796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.798936 (E_RNA)
where:
Base-Base interactions energy: -608.782
where: short stacking energy: -248.797
Base-Backbone interact. energy: -1.188
local terms energy: -255.828517
where:
bonds (distance) C4'-P energy: -46.574
bonds (distance) P-C4' energy: -50.816
flat angles C4'-P-C4' energy: -53.026
flat angles P-C4'-P energy: -36.482
tors. eta vs tors. theta energy: -68.931
Dist. restrs. and SS energy: 2.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -816.455059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.455059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.052729 (E_RNA)
where:
Base-Base interactions energy: -566.279
where: short stacking energy: -241.062
Base-Backbone interact. energy: -2.336
local terms energy: -248.438043
where:
bonds (distance) C4'-P energy: -42.150
bonds (distance) P-C4' energy: -43.673
flat angles C4'-P-C4' energy: -57.009
flat angles P-C4'-P energy: -38.805
tors. eta vs tors. theta energy: -66.801
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: 1
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -827.849666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.849666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.159301 (E_RNA)
where:
Base-Base interactions energy: -566.423
where: short stacking energy: -226.033
Base-Backbone interact. energy: 0.587
local terms energy: -264.323578
where:
bonds (distance) C4'-P energy: -51.338
bonds (distance) P-C4' energy: -45.799
flat angles C4'-P-C4' energy: -56.153
flat angles P-C4'-P energy: -45.904
tors. eta vs tors. theta energy: -65.130
Dist. restrs. and SS energy: 2.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -700.646865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.646865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.301448 (E_RNA)
where:
Base-Base interactions energy: -488.073
where: short stacking energy: -195.437
Base-Backbone interact. energy: -1.064
local terms energy: -213.164110
where:
bonds (distance) C4'-P energy: -39.343
bonds (distance) P-C4' energy: -45.037
flat angles C4'-P-C4' energy: -51.741
flat angles P-C4'-P energy: -28.074
tors. eta vs tors. theta energy: -48.969
Dist. restrs. and SS energy: 1.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -694.704841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.704841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.253920 (E_RNA)
where:
Base-Base interactions energy: -490.066
where: short stacking energy: -188.471
Base-Backbone interact. energy: -1.326
local terms energy: -205.861632
where:
bonds (distance) C4'-P energy: -44.273
bonds (distance) P-C4' energy: -41.699
flat angles C4'-P-C4' energy: -49.440
flat angles P-C4'-P energy: -28.406
tors. eta vs tors. theta energy: -42.043
Dist. restrs. and SS energy: 2.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -649.820894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.820894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.546723 (E_RNA)
where:
Base-Base interactions energy: -450.174
where: short stacking energy: -187.990
Base-Backbone interact. energy: -0.288
local terms energy: -211.084572
where:
bonds (distance) C4'-P energy: -39.306
bonds (distance) P-C4' energy: -49.496
flat angles C4'-P-C4' energy: -45.954
flat angles P-C4'-P energy: -30.307
tors. eta vs tors. theta energy: -46.021
Dist. restrs. and SS energy: 11.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -587.996407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.996407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.251880 (E_RNA)
where:
Base-Base interactions energy: -404.929
where: short stacking energy: -148.719
Base-Backbone interact. energy: -1.847
local terms energy: -194.475712
where:
bonds (distance) C4'-P energy: -44.147
bonds (distance) P-C4' energy: -48.790
flat angles C4'-P-C4' energy: -35.098
flat angles P-C4'-P energy: -32.037
tors. eta vs tors. theta energy: -34.404
Dist. restrs. and SS energy: 13.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -533.357907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.357907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.635973 (E_RNA)
where:
Base-Base interactions energy: -378.704
where: short stacking energy: -166.507
Base-Backbone interact. energy: -2.827
local terms energy: -164.105130
where:
bonds (distance) C4'-P energy: -35.409
bonds (distance) P-C4' energy: -34.759
flat angles C4'-P-C4' energy: -36.194
flat angles P-C4'-P energy: -28.603
tors. eta vs tors. theta energy: -29.139
Dist. restrs. and SS energy: 12.278 (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: 4
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -913.719797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.719797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.881304 (E_RNA)
where:
Base-Base interactions energy: -639.683
where: short stacking energy: -270.480
Base-Backbone interact. energy: -0.923
local terms energy: -274.274582
where:
bonds (distance) C4'-P energy: -50.169
bonds (distance) P-C4' energy: -51.465
flat angles C4'-P-C4' energy: -56.541
flat angles P-C4'-P energy: -44.302
tors. eta vs tors. theta energy: -71.798
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: 2, replica: 8
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -900.125466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.125466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.860378 (E_RNA)
where:
Base-Base interactions energy: -636.830
where: short stacking energy: -255.346
Base-Backbone interact. energy: 2.830
local terms energy: -266.860542
where:
bonds (distance) C4'-P energy: -53.712
bonds (distance) P-C4' energy: -46.618
flat angles C4'-P-C4' energy: -53.939
flat angles P-C4'-P energy: -43.678
tors. eta vs tors. theta energy: -68.914
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: 3, replica: 10
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -890.755776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.755776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.906230 (E_RNA)
where:
Base-Base interactions energy: -617.961
where: short stacking energy: -257.432
Base-Backbone interact. energy: -2.385
local terms energy: -273.560378
where:
bonds (distance) C4'-P energy: -52.673
bonds (distance) P-C4' energy: -52.241
flat angles C4'-P-C4' energy: -56.805
flat angles P-C4'-P energy: -36.897
tors. eta vs tors. theta energy: -74.944
Dist. restrs. and SS energy: 3.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -821.665623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.665623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.696162 (E_RNA)
where:
Base-Base interactions energy: -562.051
where: short stacking energy: -231.692
Base-Backbone interact. energy: -2.546
local terms energy: -258.098764
where:
bonds (distance) C4'-P energy: -46.056
bonds (distance) P-C4' energy: -53.671
flat angles C4'-P-C4' energy: -58.185
flat angles P-C4'-P energy: -41.055
tors. eta vs tors. theta energy: -59.132
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: 5, replica: 1
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -815.014315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.014315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.908818 (E_RNA)
where:
Base-Base interactions energy: -587.274
where: short stacking energy: -234.102
Base-Backbone interact. energy: -0.573
local terms energy: -230.061638
where:
bonds (distance) C4'-P energy: -46.818
bonds (distance) P-C4' energy: -42.985
flat angles C4'-P-C4' energy: -46.448
flat angles P-C4'-P energy: -27.282
tors. eta vs tors. theta energy: -66.529
Dist. restrs. and SS energy: 2.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -694.899950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.899950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.943762 (E_RNA)
where:
Base-Base interactions energy: -471.015
where: short stacking energy: -197.956
Base-Backbone interact. energy: -1.316
local terms energy: -225.613340
where:
bonds (distance) C4'-P energy: -42.111
bonds (distance) P-C4' energy: -49.122
flat angles C4'-P-C4' energy: -49.026
flat angles P-C4'-P energy: -34.322
tors. eta vs tors. theta energy: -51.032
Dist. restrs. and SS energy: 3.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -705.848654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.848654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.692121 (E_RNA)
where:
Base-Base interactions energy: -495.064
where: short stacking energy: -208.353
Base-Backbone interact. energy: -0.629
local terms energy: -213.998536
where:
bonds (distance) C4'-P energy: -41.537
bonds (distance) P-C4' energy: -37.736
flat angles C4'-P-C4' energy: -44.595
flat angles P-C4'-P energy: -28.476
tors. eta vs tors. theta energy: -61.655
Dist. restrs. and SS energy: 3.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -663.392461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.392461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.966056 (E_RNA)
where:
Base-Base interactions energy: -482.046
where: short stacking energy: -185.456
Base-Backbone interact. energy: 1.158
local terms energy: -186.077692
where:
bonds (distance) C4'-P energy: -41.688
bonds (distance) P-C4' energy: -41.591
flat angles C4'-P-C4' energy: -42.795
flat angles P-C4'-P energy: -17.361
tors. eta vs tors. theta energy: -42.643
Dist. restrs. and SS energy: 3.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -666.596618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.596618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.904884 (E_RNA)
where:
Base-Base interactions energy: -478.428
where: short stacking energy: -180.981
Base-Backbone interact. energy: -1.268
local terms energy: -192.209676
where:
bonds (distance) C4'-P energy: -40.324
bonds (distance) P-C4' energy: -40.518
flat angles C4'-P-C4' energy: -47.073
flat angles P-C4'-P energy: -23.488
tors. eta vs tors. theta energy: -40.807
Dist. restrs. and SS energy: 5.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -564.891767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.891767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.411307 (E_RNA)
where:
Base-Base interactions energy: -391.897
where: short stacking energy: -159.224
Base-Backbone interact. energy: 0.405
local terms energy: -181.918604
where:
bonds (distance) C4'-P energy: -47.648
bonds (distance) P-C4' energy: -34.671
flat angles C4'-P-C4' energy: -43.225
flat angles P-C4'-P energy: -22.219
tors. eta vs tors. theta energy: -34.155
Dist. restrs. and SS energy: 8.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -909.878611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.878611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.356689 (E_RNA)
where:
Base-Base interactions energy: -636.476
where: short stacking energy: -268.165
Base-Backbone interact. energy: -1.462
local terms energy: -274.419336
where:
bonds (distance) C4'-P energy: -49.027
bonds (distance) P-C4' energy: -46.392
flat angles C4'-P-C4' energy: -63.286
flat angles P-C4'-P energy: -39.762
tors. eta vs tors. theta energy: -75.953
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: 10
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -917.256439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.256439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.224005 (E_RNA)
where:
Base-Base interactions energy: -643.458
where: short stacking energy: -243.386
Base-Backbone interact. energy: -1.338
local terms energy: -273.427904
where:
bonds (distance) C4'-P energy: -53.714
bonds (distance) P-C4' energy: -52.162
flat angles C4'-P-C4' energy: -56.039
flat angles P-C4'-P energy: -40.489
tors. eta vs tors. theta energy: -71.023
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: 3, replica: 8
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -872.375672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.375672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.943544 (E_RNA)
where:
Base-Base interactions energy: -623.576
where: short stacking energy: -249.090
Base-Backbone interact. energy: -1.765
local terms energy: -247.603167
where:
bonds (distance) C4'-P energy: -46.062
bonds (distance) P-C4' energy: -47.848
flat angles C4'-P-C4' energy: -47.379
flat angles P-C4'-P energy: -37.274
tors. eta vs tors. theta energy: -69.040
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: 4, replica: 1
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -828.908449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.908449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.228219 (E_RNA)
where:
Base-Base interactions energy: -576.945
where: short stacking energy: -235.345
Base-Backbone interact. energy: 1.578
local terms energy: -255.860889
where:
bonds (distance) C4'-P energy: -57.595
bonds (distance) P-C4' energy: -49.564
flat angles C4'-P-C4' energy: -44.859
flat angles P-C4'-P energy: -32.232
tors. eta vs tors. theta energy: -71.612
Dist. restrs. and SS energy: 2.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -811.986645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.986645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.690756 (E_RNA)
where:
Base-Base interactions energy: -575.413
where: short stacking energy: -212.101
Base-Backbone interact. energy: -2.112
local terms energy: -236.165958
where:
bonds (distance) C4'-P energy: -42.472
bonds (distance) P-C4' energy: -49.321
flat angles C4'-P-C4' energy: -47.369
flat angles P-C4'-P energy: -35.419
tors. eta vs tors. theta energy: -61.586
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: 6
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -688.645740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.645740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.467848 (E_RNA)
where:
Base-Base interactions energy: -476.158
where: short stacking energy: -188.459
Base-Backbone interact. energy: -0.768
local terms energy: -214.541845
where:
bonds (distance) C4'-P energy: -45.219
bonds (distance) P-C4' energy: -38.109
flat angles C4'-P-C4' energy: -55.039
flat angles P-C4'-P energy: -32.189
tors. eta vs tors. theta energy: -43.985
Dist. restrs. and SS energy: 2.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -673.715564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.715564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.211498 (E_RNA)
where:
Base-Base interactions energy: -478.702
where: short stacking energy: -192.343
Base-Backbone interact. energy: 0.056
local terms energy: -196.565512
where:
bonds (distance) C4'-P energy: -38.443
bonds (distance) P-C4' energy: -29.212
flat angles C4'-P-C4' energy: -45.648
flat angles P-C4'-P energy: -31.747
tors. eta vs tors. theta energy: -51.515
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: 8, replica: 3
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -649.161071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.161071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.592985 (E_RNA)
where:
Base-Base interactions energy: -458.469
where: short stacking energy: -185.405
Base-Backbone interact. energy: 1.615
local terms energy: -202.739337
where:
bonds (distance) C4'-P energy: -45.893
bonds (distance) P-C4' energy: -44.679
flat angles C4'-P-C4' energy: -40.183
flat angles P-C4'-P energy: -26.601
tors. eta vs tors. theta energy: -45.384
Dist. restrs. and SS energy: 10.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -607.830281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.830281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.282683 (E_RNA)
where:
Base-Base interactions energy: -416.838
where: short stacking energy: -174.862
Base-Backbone interact. energy: -2.732
local terms energy: -195.712302
where:
bonds (distance) C4'-P energy: -48.372
bonds (distance) P-C4' energy: -37.268
flat angles C4'-P-C4' energy: -49.788
flat angles P-C4'-P energy: -22.636
tors. eta vs tors. theta energy: -37.649
Dist. restrs. and SS energy: 7.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -557.505812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.505812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.913538 (E_RNA)
where:
Base-Base interactions energy: -384.165
where: short stacking energy: -150.004
Base-Backbone interact. energy: -1.388
local terms energy: -183.360797
where:
bonds (distance) C4'-P energy: -35.626
bonds (distance) P-C4' energy: -46.582
flat angles C4'-P-C4' energy: -42.812
flat angles P-C4'-P energy: -24.420
tors. eta vs tors. theta energy: -33.921
Dist. restrs. and SS energy: 11.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -912.194998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.194998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.434970 (E_RNA)
where:
Base-Base interactions energy: -645.373
where: short stacking energy: -272.747
Base-Backbone interact. energy: -0.036
local terms energy: -269.026190
where:
bonds (distance) C4'-P energy: -42.781
bonds (distance) P-C4' energy: -46.147
flat angles C4'-P-C4' energy: -60.769
flat angles P-C4'-P energy: -41.228
tors. eta vs tors. theta energy: -78.101
Dist. restrs. and SS energy: 2.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -915.999852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.999852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.276955 (E_RNA)
where:
Base-Base interactions energy: -650.223
where: short stacking energy: -256.500
Base-Backbone interact. energy: -1.433
local terms energy: -265.620765
where:
bonds (distance) C4'-P energy: -45.607
bonds (distance) P-C4' energy: -51.443
flat angles C4'-P-C4' energy: -58.035
flat angles P-C4'-P energy: -38.232
tors. eta vs tors. theta energy: -72.304
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: 3, replica: 1
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -842.859001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.859001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.251633 (E_RNA)
where:
Base-Base interactions energy: -607.039
where: short stacking energy: -237.733
Base-Backbone interact. energy: 0.336
local terms energy: -238.548434
where:
bonds (distance) C4'-P energy: -45.487
bonds (distance) P-C4' energy: -36.303
flat angles C4'-P-C4' energy: -57.585
flat angles P-C4'-P energy: -38.852
tors. eta vs tors. theta energy: -60.321
Dist. restrs. and SS energy: 2.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -856.713651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.713651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.874250 (E_RNA)
where:
Base-Base interactions energy: -580.721
where: short stacking energy: -258.457
Base-Backbone interact. energy: -1.882
local terms energy: -275.271691
where:
bonds (distance) C4'-P energy: -51.721
bonds (distance) P-C4' energy: -50.292
flat angles C4'-P-C4' energy: -59.770
flat angles P-C4'-P energy: -35.806
tors. eta vs tors. theta energy: -77.682
Dist. restrs. and SS energy: 1.161 (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: 7
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -828.861052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.861052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.068090 (E_RNA)
where:
Base-Base interactions energy: -591.127
where: short stacking energy: -224.940
Base-Backbone interact. energy: -3.654
local terms energy: -235.286942
where:
bonds (distance) C4'-P energy: -29.315
bonds (distance) P-C4' energy: -48.795
flat angles C4'-P-C4' energy: -58.700
flat angles P-C4'-P energy: -34.590
tors. eta vs tors. theta energy: -63.888
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: 6, replica: 6
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -697.406232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.406232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.120540 (E_RNA)
where:
Base-Base interactions energy: -497.408
where: short stacking energy: -204.146
Base-Backbone interact. energy: -1.483
local terms energy: -202.229786
where:
bonds (distance) C4'-P energy: -40.885
bonds (distance) P-C4' energy: -41.094
flat angles C4'-P-C4' energy: -48.614
flat angles P-C4'-P energy: -28.974
tors. eta vs tors. theta energy: -42.663
Dist. restrs. and SS energy: 3.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -725.873235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.873235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.456885 (E_RNA)
where:
Base-Base interactions energy: -513.840
where: short stacking energy: -201.862
Base-Backbone interact. energy: -0.302
local terms energy: -219.315065
where:
bonds (distance) C4'-P energy: -41.464
bonds (distance) P-C4' energy: -47.282
flat angles C4'-P-C4' energy: -46.655
flat angles P-C4'-P energy: -32.438
tors. eta vs tors. theta energy: -51.474
Dist. restrs. and SS energy: 7.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -707.176373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.176373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.488761 (E_RNA)
where:
Base-Base interactions energy: -509.950
where: short stacking energy: -203.904
Base-Backbone interact. energy: -0.514
local terms energy: -199.024111
where:
bonds (distance) C4'-P energy: -39.307
bonds (distance) P-C4' energy: -30.402
flat angles C4'-P-C4' energy: -47.780
flat angles P-C4'-P energy: -30.967
tors. eta vs tors. theta energy: -50.569
Dist. restrs. and SS energy: 2.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -642.478170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.478170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.701362 (E_RNA)
where:
Base-Base interactions energy: -438.435
where: short stacking energy: -179.356
Base-Backbone interact. energy: 1.182
local terms energy: -212.448492
where:
bonds (distance) C4'-P energy: -46.506
bonds (distance) P-C4' energy: -47.715
flat angles C4'-P-C4' energy: -44.802
flat angles P-C4'-P energy: -31.832
tors. eta vs tors. theta energy: -41.594
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: 2
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -529.759297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.759297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.002582 (E_RNA)
where:
Base-Base interactions energy: -371.122
where: short stacking energy: -143.683
Base-Backbone interact. energy: 2.570
local terms energy: -174.450396
where:
bonds (distance) C4'-P energy: -40.378
bonds (distance) P-C4' energy: -45.348
flat angles C4'-P-C4' energy: -44.000
flat angles P-C4'-P energy: -26.569
tors. eta vs tors. theta energy: -18.156
Dist. restrs. and SS energy: 13.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -909.746533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.746533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.887506 (E_RNA)
where:
Base-Base interactions energy: -630.484
where: short stacking energy: -260.520
Base-Backbone interact. energy: -1.996
local terms energy: -279.407363
where:
bonds (distance) C4'-P energy: -53.361
bonds (distance) P-C4' energy: -54.489
flat angles C4'-P-C4' energy: -54.670
flat angles P-C4'-P energy: -48.037
tors. eta vs tors. theta energy: -68.850
Dist. restrs. and SS energy: 2.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -911.074439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.074439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.663406 (E_RNA)
where:
Base-Base interactions energy: -645.674
where: short stacking energy: -261.599
Base-Backbone interact. energy: -1.643
local terms energy: -265.345798
where:
bonds (distance) C4'-P energy: -47.671
bonds (distance) P-C4' energy: -48.772
flat angles C4'-P-C4' energy: -61.895
flat angles P-C4'-P energy: -30.825
tors. eta vs tors. theta energy: -76.182
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: 3, replica: 1
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -858.144638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.144638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.544765 (E_RNA)
where:
Base-Base interactions energy: -619.154
where: short stacking energy: -233.841
Base-Backbone interact. energy: -0.795
local terms energy: -239.596027
where:
bonds (distance) C4'-P energy: -44.795
bonds (distance) P-C4' energy: -35.379
flat angles C4'-P-C4' energy: -60.543
flat angles P-C4'-P energy: -31.452
tors. eta vs tors. theta energy: -67.427
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: 8
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -861.237016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.237016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.220531 (E_RNA)
where:
Base-Base interactions energy: -607.867
where: short stacking energy: -253.957
Base-Backbone interact. energy: -0.204
local terms energy: -255.148989
where:
bonds (distance) C4'-P energy: -43.322
bonds (distance) P-C4' energy: -51.133
flat angles C4'-P-C4' energy: -50.611
flat angles P-C4'-P energy: -31.045
tors. eta vs tors. theta energy: -79.038
Dist. restrs. and SS energy: 1.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -800.538458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.538458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.601541 (E_RNA)
where:
Base-Base interactions energy: -568.941
where: short stacking energy: -225.013
Base-Backbone interact. energy: 0.436
local terms energy: -234.096365
where:
bonds (distance) C4'-P energy: -37.474
bonds (distance) P-C4' energy: -50.608
flat angles C4'-P-C4' energy: -53.685
flat angles P-C4'-P energy: -32.757
tors. eta vs tors. theta energy: -59.572
Dist. restrs. and SS energy: 2.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -749.677255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.677255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.771765 (E_RNA)
where:
Base-Base interactions energy: -516.819
where: short stacking energy: -203.632
Base-Backbone interact. energy: -1.396
local terms energy: -236.557473
where:
bonds (distance) C4'-P energy: -46.426
bonds (distance) P-C4' energy: -57.906
flat angles C4'-P-C4' energy: -44.779
flat angles P-C4'-P energy: -31.853
tors. eta vs tors. theta energy: -55.593
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: 7, replica: 6
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -699.961619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.961619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.096216 (E_RNA)
where:
Base-Base interactions energy: -475.643
where: short stacking energy: -197.511
Base-Backbone interact. energy: -0.901
local terms energy: -226.551822
where:
bonds (distance) C4'-P energy: -46.397
bonds (distance) P-C4' energy: -48.728
flat angles C4'-P-C4' energy: -54.247
flat angles P-C4'-P energy: -29.374
tors. eta vs tors. theta energy: -47.805
Dist. restrs. and SS energy: 3.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -730.680960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.680960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.513971 (E_RNA)
where:
Base-Base interactions energy: -525.925
where: short stacking energy: -212.411
Base-Backbone interact. energy: -0.852
local terms energy: -206.736361
where:
bonds (distance) C4'-P energy: -43.521
bonds (distance) P-C4' energy: -37.609
flat angles C4'-P-C4' energy: -46.086
flat angles P-C4'-P energy: -20.849
tors. eta vs tors. theta energy: -58.671
Dist. restrs. and SS energy: 2.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -627.652566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.652566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.903565 (E_RNA)
where:
Base-Base interactions energy: -439.732
where: short stacking energy: -168.298
Base-Backbone interact. energy: -1.096
local terms energy: -195.075043
where:
bonds (distance) C4'-P energy: -32.162
bonds (distance) P-C4' energy: -53.634
flat angles C4'-P-C4' energy: -42.733
flat angles P-C4'-P energy: -28.837
tors. eta vs tors. theta energy: -37.710
Dist. restrs. and SS energy: 8.251 (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: 2
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -547.021774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.021774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.925555 (E_RNA)
where:
Base-Base interactions energy: -383.110
where: short stacking energy: -155.490
Base-Backbone interact. energy: 1.846
local terms energy: -181.661466
where:
bonds (distance) C4'-P energy: -45.618
bonds (distance) P-C4' energy: -46.054
flat angles C4'-P-C4' energy: -38.721
flat angles P-C4'-P energy: -18.942
tors. eta vs tors. theta energy: -32.326
Dist. restrs. and SS energy: 15.904 (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: 10
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -938.001663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.001663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.203552 (E_RNA)
where:
Base-Base interactions energy: -668.157
where: short stacking energy: -284.946
Base-Backbone interact. energy: -2.046
local terms energy: -269.000806
where:
bonds (distance) C4'-P energy: -46.573
bonds (distance) P-C4' energy: -54.110
flat angles C4'-P-C4' energy: -56.292
flat angles P-C4'-P energy: -34.882
tors. eta vs tors. theta energy: -77.144
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: 4
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -912.911938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.911938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.077676 (E_RNA)
where:
Base-Base interactions energy: -640.889
where: short stacking energy: -273.063
Base-Backbone interact. energy: -1.593
local terms energy: -271.595728
where:
bonds (distance) C4'-P energy: -55.659
bonds (distance) P-C4' energy: -44.098
flat angles C4'-P-C4' energy: -60.040
flat angles P-C4'-P energy: -33.297
tors. eta vs tors. theta energy: -78.501
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: 3, replica: 8
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -872.147386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.147386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.648188 (E_RNA)
where:
Base-Base interactions energy: -613.705
where: short stacking energy: -268.172
Base-Backbone interact. energy: -0.539
local terms energy: -258.403962
where:
bonds (distance) C4'-P energy: -42.909
bonds (distance) P-C4' energy: -48.854
flat angles C4'-P-C4' energy: -58.005
flat angles P-C4'-P energy: -31.163
tors. eta vs tors. theta energy: -77.473
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: 1
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -847.081815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.081815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.985391 (E_RNA)
where:
Base-Base interactions energy: -609.936
where: short stacking energy: -241.968
Base-Backbone interact. energy: 0.326
local terms energy: -238.375516
where:
bonds (distance) C4'-P energy: -36.951
bonds (distance) P-C4' energy: -49.648
flat angles C4'-P-C4' energy: -53.322
flat angles P-C4'-P energy: -34.219
tors. eta vs tors. theta energy: -64.236
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: 7
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -816.548768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.548768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.388246 (E_RNA)
where:
Base-Base interactions energy: -583.045
where: short stacking energy: -220.386
Base-Backbone interact. energy: -3.157
local terms energy: -232.185550
where:
bonds (distance) C4'-P energy: -45.298
bonds (distance) P-C4' energy: -45.135
flat angles C4'-P-C4' energy: -54.241
flat angles P-C4'-P energy: -32.416
tors. eta vs tors. theta energy: -55.096
Dist. restrs. and SS energy: 1.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -766.955839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.955839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.189005 (E_RNA)
where:
Base-Base interactions energy: -526.954
where: short stacking energy: -222.994
Base-Backbone interact. energy: -0.671
local terms energy: -241.563724
where:
bonds (distance) C4'-P energy: -51.132
bonds (distance) P-C4' energy: -40.268
flat angles C4'-P-C4' energy: -48.405
flat angles P-C4'-P energy: -39.621
tors. eta vs tors. theta energy: -62.138
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: 3
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -714.857400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.857400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.350731 (E_RNA)
where:
Base-Base interactions energy: -502.346
where: short stacking energy: -198.606
Base-Backbone interact. energy: 1.420
local terms energy: -221.423856
where:
bonds (distance) C4'-P energy: -46.659
bonds (distance) P-C4' energy: -39.182
flat angles C4'-P-C4' energy: -48.872
flat angles P-C4'-P energy: -34.439
tors. eta vs tors. theta energy: -52.271
Dist. restrs. and SS energy: 7.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -707.671677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.671677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.607146 (E_RNA)
where:
Base-Base interactions energy: -495.356
where: short stacking energy: -196.720
Base-Backbone interact. energy: -1.670
local terms energy: -212.580956
where:
bonds (distance) C4'-P energy: -47.049
bonds (distance) P-C4' energy: -42.274
flat angles C4'-P-C4' energy: -41.213
flat angles P-C4'-P energy: -31.077
tors. eta vs tors. theta energy: -50.969
Dist. restrs. and SS energy: 1.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -558.468494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.468494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.599349 (E_RNA)
where:
Base-Base interactions energy: -389.874
where: short stacking energy: -145.174
Base-Backbone interact. energy: -1.410
local terms energy: -172.315040
where:
bonds (distance) C4'-P energy: -41.307
bonds (distance) P-C4' energy: -45.901
flat angles C4'-P-C4' energy: -43.332
flat angles P-C4'-P energy: -17.730
tors. eta vs tors. theta energy: -24.045
Dist. restrs. and SS energy: 5.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -619.433572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.433572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.953564 (E_RNA)
where:
Base-Base interactions energy: -421.833
where: short stacking energy: -171.747
Base-Backbone interact. energy: -1.172
local terms energy: -202.948422
where:
bonds (distance) C4'-P energy: -40.828
bonds (distance) P-C4' energy: -48.853
flat angles C4'-P-C4' energy: -41.244
flat angles P-C4'-P energy: -25.193
tors. eta vs tors. theta energy: -46.831
Dist. restrs. and SS energy: 6.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -921.086611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.086611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.569158 (E_RNA)
where:
Base-Base interactions energy: -637.632
where: short stacking energy: -266.235
Base-Backbone interact. energy: -0.479
local terms energy: -285.458547
where:
bonds (distance) C4'-P energy: -54.173
bonds (distance) P-C4' energy: -55.122
flat angles C4'-P-C4' energy: -53.886
flat angles P-C4'-P energy: -44.426
tors. eta vs tors. theta energy: -77.853
Dist. restrs. and SS energy: 2.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -909.780432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.780432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.856617 (E_RNA)
where:
Base-Base interactions energy: -643.126
where: short stacking energy: -272.730
Base-Backbone interact. energy: -0.355
local terms energy: -267.375408
where:
bonds (distance) C4'-P energy: -46.891
bonds (distance) P-C4' energy: -47.305
flat angles C4'-P-C4' energy: -63.011
flat angles P-C4'-P energy: -32.064
tors. eta vs tors. theta energy: -78.104
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: 3, replica: 8
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -887.740342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.740342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.133210 (E_RNA)
where:
Base-Base interactions energy: -621.551
where: short stacking energy: -267.213
Base-Backbone interact. energy: -0.585
local terms energy: -265.997349
where:
bonds (distance) C4'-P energy: -47.808
bonds (distance) P-C4' energy: -46.189
flat angles C4'-P-C4' energy: -54.352
flat angles P-C4'-P energy: -38.498
tors. eta vs tors. theta energy: -79.150
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -864.395576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.395576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.889393 (E_RNA)
where:
Base-Base interactions energy: -614.905
where: short stacking energy: -246.675
Base-Backbone interact. energy: 0.573
local terms energy: -251.557556
where:
bonds (distance) C4'-P energy: -48.782
bonds (distance) P-C4' energy: -45.506
flat angles C4'-P-C4' energy: -57.849
flat angles P-C4'-P energy: -34.986
tors. eta vs tors. theta energy: -64.434
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: 5, replica: 1
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -827.723649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.723649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.461595 (E_RNA)
where:
Base-Base interactions energy: -577.152
where: short stacking energy: -219.542
Base-Backbone interact. energy: 1.047
local terms energy: -252.356215
where:
bonds (distance) C4'-P energy: -47.359
bonds (distance) P-C4' energy: -43.746
flat angles C4'-P-C4' energy: -52.313
flat angles P-C4'-P energy: -45.857
tors. eta vs tors. theta energy: -63.081
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -756.588825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.588825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.228527 (E_RNA)
where:
Base-Base interactions energy: -512.148
where: short stacking energy: -207.242
Base-Backbone interact. energy: -0.163
local terms energy: -246.917910
where:
bonds (distance) C4'-P energy: -41.391
bonds (distance) P-C4' energy: -56.013
flat angles C4'-P-C4' energy: -49.568
flat angles P-C4'-P energy: -38.119
tors. eta vs tors. theta energy: -61.828
Dist. restrs. and SS energy: 2.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -693.168641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.168641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.153631 (E_RNA)
where:
Base-Base interactions energy: -473.684
where: short stacking energy: -198.084
Base-Backbone interact. energy: -1.485
local terms energy: -221.983925
where:
bonds (distance) C4'-P energy: -44.428
bonds (distance) P-C4' energy: -38.733
flat angles C4'-P-C4' energy: -47.467
flat angles P-C4'-P energy: -32.098
tors. eta vs tors. theta energy: -59.258
Dist. restrs. and SS energy: 3.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -703.894106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.894106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.985423 (E_RNA)
where:
Base-Base interactions energy: -497.967
where: short stacking energy: -184.275
Base-Backbone interact. energy: -2.415
local terms energy: -203.603835
where:
bonds (distance) C4'-P energy: -40.292
bonds (distance) P-C4' energy: -49.809
flat angles C4'-P-C4' energy: -41.587
flat angles P-C4'-P energy: -30.429
tors. eta vs tors. theta energy: -41.486
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -636.812374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.812374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.331093 (E_RNA)
where:
Base-Base interactions energy: -441.744
where: short stacking energy: -193.695
Base-Backbone interact. energy: 0.788
local terms energy: -204.374965
where:
bonds (distance) C4'-P energy: -44.943
bonds (distance) P-C4' energy: -50.183
flat angles C4'-P-C4' energy: -41.452
flat angles P-C4'-P energy: -25.831
tors. eta vs tors. theta energy: -41.966
Dist. restrs. and SS energy: 8.519 (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: 9
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -638.855384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.855384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.862503 (E_RNA)
where:
Base-Base interactions energy: -458.928
where: short stacking energy: -166.946
Base-Backbone interact. energy: -1.028
local terms energy: -179.906006
where:
bonds (distance) C4'-P energy: -33.296
bonds (distance) P-C4' energy: -45.567
flat angles C4'-P-C4' energy: -46.608
flat angles P-C4'-P energy: -18.627
tors. eta vs tors. theta energy: -35.808
Dist. restrs. and SS energy: 1.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -908.855491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.855491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.649227 (E_RNA)
where:
Base-Base interactions energy: -637.222
where: short stacking energy: -270.223
Base-Backbone interact. energy: -0.685
local terms energy: -272.741861
where:
bonds (distance) C4'-P energy: -54.511
bonds (distance) P-C4' energy: -50.234
flat angles C4'-P-C4' energy: -57.808
flat angles P-C4'-P energy: -35.225
tors. eta vs tors. theta energy: -74.964
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: 2, replica: 4
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -908.800082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.800082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.656305 (E_RNA)
where:
Base-Base interactions energy: -627.640
where: short stacking energy: -263.772
Base-Backbone interact. energy: -1.490
local terms energy: -281.525835
where:
bonds (distance) C4'-P energy: -46.536
bonds (distance) P-C4' energy: -51.912
flat angles C4'-P-C4' energy: -59.651
flat angles P-C4'-P energy: -45.336
tors. eta vs tors. theta energy: -78.091
Dist. restrs. and SS energy: 1.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -887.127340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.127340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.500171 (E_RNA)
where:
Base-Base interactions energy: -617.278
where: short stacking energy: -262.896
Base-Backbone interact. energy: -0.817
local terms energy: -269.405879
where:
bonds (distance) C4'-P energy: -51.536
bonds (distance) P-C4' energy: -51.842
flat angles C4'-P-C4' energy: -50.003
flat angles P-C4'-P energy: -37.346
tors. eta vs tors. theta energy: -78.679
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -848.075040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.075040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.824503 (E_RNA)
where:
Base-Base interactions energy: -599.101
where: short stacking energy: -245.248
Base-Backbone interact. energy: -0.344
local terms energy: -250.379202
where:
bonds (distance) C4'-P energy: -44.834
bonds (distance) P-C4' energy: -46.110
flat angles C4'-P-C4' energy: -58.985
flat angles P-C4'-P energy: -31.418
tors. eta vs tors. theta energy: -69.032
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: 5, replica: 1
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -826.141228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.141228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.956101 (E_RNA)
where:
Base-Base interactions energy: -585.641
where: short stacking energy: -229.595
Base-Backbone interact. energy: -0.910
local terms energy: -240.405075
where:
bonds (distance) C4'-P energy: -45.039
bonds (distance) P-C4' energy: -42.623
flat angles C4'-P-C4' energy: -52.431
flat angles P-C4'-P energy: -35.936
tors. eta vs tors. theta energy: -64.375
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: 5
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -766.256116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.256116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.859852 (E_RNA)
where:
Base-Base interactions energy: -545.739
where: short stacking energy: -195.859
Base-Backbone interact. energy: 0.347
local terms energy: -223.467422
where:
bonds (distance) C4'-P energy: -44.369
bonds (distance) P-C4' energy: -45.897
flat angles C4'-P-C4' energy: -42.393
flat angles P-C4'-P energy: -34.239
tors. eta vs tors. theta energy: -56.569
Dist. restrs. and SS energy: 2.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -746.540245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.540245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.980347 (E_RNA)
where:
Base-Base interactions energy: -541.301
where: short stacking energy: -221.582
Base-Backbone interact. energy: 0.677
local terms energy: -206.357264
where:
bonds (distance) C4'-P energy: -36.313
bonds (distance) P-C4' energy: -50.678
flat angles C4'-P-C4' energy: -38.731
flat angles P-C4'-P energy: -25.658
tors. eta vs tors. theta energy: -54.978
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -697.395613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.395613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.776256 (E_RNA)
where:
Base-Base interactions energy: -491.607
where: short stacking energy: -209.384
Base-Backbone interact. energy: -0.394
local terms energy: -211.775681
where:
bonds (distance) C4'-P energy: -42.644
bonds (distance) P-C4' energy: -45.732
flat angles C4'-P-C4' energy: -44.311
flat angles P-C4'-P energy: -28.881
tors. eta vs tors. theta energy: -50.207
Dist. restrs. and SS energy: 6.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -653.829045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.829045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.506242 (E_RNA)
where:
Base-Base interactions energy: -477.052
where: short stacking energy: -198.003
Base-Backbone interact. energy: 0.493
local terms energy: -183.947020
where:
bonds (distance) C4'-P energy: -43.624
bonds (distance) P-C4' energy: -36.683
flat angles C4'-P-C4' energy: -41.334
flat angles P-C4'-P energy: -17.850
tors. eta vs tors. theta energy: -44.456
Dist. restrs. and SS energy: 6.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -655.929709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.929709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.908820 (E_RNA)
where:
Base-Base interactions energy: -477.289
where: short stacking energy: -196.601
Base-Backbone interact. energy: -1.599
local terms energy: -178.021202
where:
bonds (distance) C4'-P energy: -42.460
bonds (distance) P-C4' energy: -32.577
flat angles C4'-P-C4' energy: -43.714
flat angles P-C4'-P energy: -21.740
tors. eta vs tors. theta energy: -37.530
Dist. restrs. and SS energy: 0.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -908.689929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.689929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.328943 (E_RNA)
where:
Base-Base interactions energy: -635.681
where: short stacking energy: -254.155
Base-Backbone interact. energy: -2.568
local terms energy: -272.080564
where:
bonds (distance) C4'-P energy: -55.194
bonds (distance) P-C4' energy: -57.310
flat angles C4'-P-C4' energy: -51.879
flat angles P-C4'-P energy: -37.512
tors. eta vs tors. theta energy: -70.186
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: 2, replica: 8
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -903.995555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.995555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.736748 (E_RNA)
where:
Base-Base interactions energy: -636.668
where: short stacking energy: -272.679
Base-Backbone interact. energy: -0.363
local terms energy: -267.705574
where:
bonds (distance) C4'-P energy: -46.338
bonds (distance) P-C4' energy: -46.905
flat angles C4'-P-C4' energy: -53.647
flat angles P-C4'-P energy: -44.864
tors. eta vs tors. theta energy: -75.952
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: 21
Temperature: 1.000000
Total energy: -895.303020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.303020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.305394 (E_RNA)
where:
Base-Base interactions energy: -623.558
where: short stacking energy: -256.899
Base-Backbone interact. energy: -1.238
local terms energy: -271.509957
where:
bonds (distance) C4'-P energy: -50.862
bonds (distance) P-C4' energy: -54.356
flat angles C4'-P-C4' energy: -51.287
flat angles P-C4'-P energy: -42.995
tors. eta vs tors. theta energy: -72.010
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: 4, replica: 7
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -843.637828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.637828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.055091 (E_RNA)
where:
Base-Base interactions energy: -589.646
where: short stacking energy: -241.376
Base-Backbone interact. energy: -1.400
local terms energy: -254.009094
where:
bonds (distance) C4'-P energy: -54.126
bonds (distance) P-C4' energy: -48.587
flat angles C4'-P-C4' energy: -46.804
flat angles P-C4'-P energy: -38.652
tors. eta vs tors. theta energy: -65.839
Dist. restrs. and SS energy: 1.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -818.954555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.954555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.867438 (E_RNA)
where:
Base-Base interactions energy: -579.998
where: short stacking energy: -218.902
Base-Backbone interact. energy: -0.598
local terms energy: -239.271316
where:
bonds (distance) C4'-P energy: -50.581
bonds (distance) P-C4' energy: -43.999
flat angles C4'-P-C4' energy: -49.411
flat angles P-C4'-P energy: -34.777
tors. eta vs tors. theta energy: -60.503
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: 21
Temperature: 1.150000
Total energy: -766.332645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.332645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.015939 (E_RNA)
where:
Base-Base interactions energy: -535.006
where: short stacking energy: -214.767
Base-Backbone interact. energy: 0.464
local terms energy: -232.474147
where:
bonds (distance) C4'-P energy: -40.719
bonds (distance) P-C4' energy: -52.793
flat angles C4'-P-C4' energy: -48.617
flat angles P-C4'-P energy: -36.078
tors. eta vs tors. theta energy: -54.267
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: 21
Temperature: 1.200000
Total energy: -742.406495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.406495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.615389 (E_RNA)
where:
Base-Base interactions energy: -526.532
where: short stacking energy: -200.138
Base-Backbone interact. energy: -0.598
local terms energy: -217.485487
where:
bonds (distance) C4'-P energy: -38.878
bonds (distance) P-C4' energy: -45.174
flat angles C4'-P-C4' energy: -46.238
flat angles P-C4'-P energy: -30.172
tors. eta vs tors. theta energy: -57.023
Dist. restrs. and SS energy: 2.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -757.072714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.072714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.796591 (E_RNA)
where:
Base-Base interactions energy: -523.139
where: short stacking energy: -223.098
Base-Backbone interact. energy: -0.663
local terms energy: -236.995184
where:
bonds (distance) C4'-P energy: -39.932
bonds (distance) P-C4' energy: -40.278
flat angles C4'-P-C4' energy: -53.298
flat angles P-C4'-P energy: -36.716
tors. eta vs tors. theta energy: -66.772
Dist. restrs. and SS energy: 3.724 (S_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: -689.034040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.034040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.385057 (E_RNA)
where:
Base-Base interactions energy: -489.289
where: short stacking energy: -189.508
Base-Backbone interact. energy: 0.085
local terms energy: -201.181086
where:
bonds (distance) C4'-P energy: -35.043
bonds (distance) P-C4' energy: -41.030
flat angles C4'-P-C4' energy: -42.073
flat angles P-C4'-P energy: -31.433
tors. eta vs tors. theta energy: -51.602
Dist. restrs. and SS energy: 1.351 (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: 9
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -686.036484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.036484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.792673 (E_RNA)
where:
Base-Base interactions energy: -489.559
where: short stacking energy: -187.289
Base-Backbone interact. energy: -0.923
local terms energy: -196.310705
where:
bonds (distance) C4'-P energy: -45.387
bonds (distance) P-C4' energy: -45.397
flat angles C4'-P-C4' energy: -32.792
flat angles P-C4'-P energy: -19.298
tors. eta vs tors. theta energy: -53.436
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: 1, replica: 8
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -933.842955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.842955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.406160 (E_RNA)
where:
Base-Base interactions energy: -652.837
where: short stacking energy: -271.879
Base-Backbone interact. energy: -0.642
local terms energy: -280.927001
where:
bonds (distance) C4'-P energy: -56.117
bonds (distance) P-C4' energy: -48.325
flat angles C4'-P-C4' energy: -52.318
flat angles P-C4'-P energy: -38.234
tors. eta vs tors. theta energy: -85.933
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -890.726655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.726655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.773455 (E_RNA)
where:
Base-Base interactions energy: -620.190
where: short stacking energy: -256.970
Base-Backbone interact. energy: -3.223
local terms energy: -268.360580
where:
bonds (distance) C4'-P energy: -44.528
bonds (distance) P-C4' energy: -50.421
flat angles C4'-P-C4' energy: -59.671
flat angles P-C4'-P energy: -41.196
tors. eta vs tors. theta energy: -72.545
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: 3, replica: 4
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -885.183849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.183849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.232974 (E_RNA)
where:
Base-Base interactions energy: -621.831
where: short stacking energy: -261.352
Base-Backbone interact. energy: -1.100
local terms energy: -263.302110
where:
bonds (distance) C4'-P energy: -49.002
bonds (distance) P-C4' energy: -46.965
flat angles C4'-P-C4' energy: -52.156
flat angles P-C4'-P energy: -41.194
tors. eta vs tors. theta energy: -73.985
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: 4, replica: 7
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -847.863196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.863196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.153702 (E_RNA)
where:
Base-Base interactions energy: -598.013
where: short stacking energy: -243.223
Base-Backbone interact. energy: -1.105
local terms energy: -250.035531
where:
bonds (distance) C4'-P energy: -50.993
bonds (distance) P-C4' energy: -43.093
flat angles C4'-P-C4' energy: -58.263
flat angles P-C4'-P energy: -37.881
tors. eta vs tors. theta energy: -59.805
Dist. restrs. and SS energy: 1.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -845.872364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.872364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.710640 (E_RNA)
where:
Base-Base interactions energy: -590.558
where: short stacking energy: -217.499
Base-Backbone interact. energy: 0.363
local terms energy: -257.516378
where:
bonds (distance) C4'-P energy: -48.819
bonds (distance) P-C4' energy: -45.579
flat angles C4'-P-C4' energy: -56.800
flat angles P-C4'-P energy: -41.938
tors. eta vs tors. theta energy: -64.381
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: 6, replica: 6
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -778.487894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.487894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.014051 (E_RNA)
where:
Base-Base interactions energy: -541.576
where: short stacking energy: -217.060
Base-Backbone interact. energy: -0.874
local terms energy: -236.564001
where:
bonds (distance) C4'-P energy: -48.132
bonds (distance) P-C4' energy: -46.892
flat angles C4'-P-C4' energy: -43.831
flat angles P-C4'-P energy: -40.405
tors. eta vs tors. theta energy: -57.304
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -744.757141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.757141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.544644 (E_RNA)
where:
Base-Base interactions energy: -517.449
where: short stacking energy: -226.890
Base-Backbone interact. energy: -0.877
local terms energy: -232.218189
where:
bonds (distance) C4'-P energy: -41.430
bonds (distance) P-C4' energy: -41.046
flat angles C4'-P-C4' energy: -49.634
flat angles P-C4'-P energy: -37.351
tors. eta vs tors. theta energy: -62.757
Dist. restrs. and SS energy: 5.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -702.304178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.304178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.323229 (E_RNA)
where:
Base-Base interactions energy: -496.753
where: short stacking energy: -212.312
Base-Backbone interact. energy: -1.173
local terms energy: -213.397719
where:
bonds (distance) C4'-P energy: -43.040
bonds (distance) P-C4' energy: -53.164
flat angles C4'-P-C4' energy: -38.876
flat angles P-C4'-P energy: -24.994
tors. eta vs tors. theta energy: -53.325
Dist. restrs. and SS energy: 9.019 (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: 22
Temperature: 1.300000
Total energy: -730.966373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.966373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.677003 (E_RNA)
where:
Base-Base interactions energy: -519.765
where: short stacking energy: -226.552
Base-Backbone interact. energy: -1.669
local terms energy: -210.242971
where:
bonds (distance) C4'-P energy: -37.623
bonds (distance) P-C4' energy: -36.183
flat angles C4'-P-C4' energy: -52.438
flat angles P-C4'-P energy: -28.277
tors. eta vs tors. theta energy: -55.721
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: 10, replica: 2
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -640.900595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.900595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.182907 (E_RNA)
where:
Base-Base interactions energy: -445.144
where: short stacking energy: -176.323
Base-Backbone interact. energy: 0.308
local terms energy: -198.347270
where:
bonds (distance) C4'-P energy: -46.321
bonds (distance) P-C4' energy: -34.326
flat angles C4'-P-C4' energy: -44.222
flat angles P-C4'-P energy: -27.950
tors. eta vs tors. theta energy: -45.528
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: 1, replica: 8
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -923.641691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.641691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.844753 (E_RNA)
where:
Base-Base interactions energy: -641.414
where: short stacking energy: -262.370
Base-Backbone interact. energy: -0.921
local terms energy: -281.509635
where:
bonds (distance) C4'-P energy: -52.097
bonds (distance) P-C4' energy: -49.110
flat angles C4'-P-C4' energy: -60.357
flat angles P-C4'-P energy: -43.027
tors. eta vs tors. theta energy: -76.919
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -910.955390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.955390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.821475 (E_RNA)
where:
Base-Base interactions energy: -647.027
where: short stacking energy: -265.954
Base-Backbone interact. energy: -1.005
local terms energy: -264.789437
where:
bonds (distance) C4'-P energy: -48.190
bonds (distance) P-C4' energy: -51.151
flat angles C4'-P-C4' energy: -55.576
flat angles P-C4'-P energy: -36.763
tors. eta vs tors. theta energy: -73.109
Dist. restrs. and SS energy: 1.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -889.499698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.499698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.159885 (E_RNA)
where:
Base-Base interactions energy: -624.531
where: short stacking energy: -245.687
Base-Backbone interact. energy: -0.329
local terms energy: -265.299845
where:
bonds (distance) C4'-P energy: -43.008
bonds (distance) P-C4' energy: -54.690
flat angles C4'-P-C4' energy: -54.531
flat angles P-C4'-P energy: -40.729
tors. eta vs tors. theta energy: -72.342
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: 4, replica: 1
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -857.583977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.583977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.763917 (E_RNA)
where:
Base-Base interactions energy: -607.198
where: short stacking energy: -252.444
Base-Backbone interact. energy: -3.010
local terms energy: -249.555408
where:
bonds (distance) C4'-P energy: -48.503
bonds (distance) P-C4' energy: -44.582
flat angles C4'-P-C4' energy: -54.179
flat angles P-C4'-P energy: -32.193
tors. eta vs tors. theta energy: -70.099
Dist. restrs. and SS energy: 2.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -818.255285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.255285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.329671 (E_RNA)
where:
Base-Base interactions energy: -603.761
where: short stacking energy: -236.441
Base-Backbone interact. energy: -1.574
local terms energy: -214.995191
where:
bonds (distance) C4'-P energy: -36.592
bonds (distance) P-C4' energy: -44.626
flat angles C4'-P-C4' energy: -46.673
flat angles P-C4'-P energy: -21.321
tors. eta vs tors. theta energy: -65.783
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: 6, replica: 6
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -769.357147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.357147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.181849 (E_RNA)
where:
Base-Base interactions energy: -553.688
where: short stacking energy: -222.547
Base-Backbone interact. energy: -0.158
local terms energy: -216.335697
where:
bonds (distance) C4'-P energy: -39.277
bonds (distance) P-C4' energy: -42.580
flat angles C4'-P-C4' energy: -47.696
flat angles P-C4'-P energy: -32.326
tors. eta vs tors. theta energy: -54.457
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: 7, replica: 5
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -770.075628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.075628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.637838 (E_RNA)
where:
Base-Base interactions energy: -540.020
where: short stacking energy: -223.419
Base-Backbone interact. energy: -1.619
local terms energy: -231.998302
where:
bonds (distance) C4'-P energy: -44.033
bonds (distance) P-C4' energy: -50.974
flat angles C4'-P-C4' energy: -49.641
flat angles P-C4'-P energy: -30.031
tors. eta vs tors. theta energy: -57.320
Dist. restrs. and SS energy: 3.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -728.963843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.963843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.284265 (E_RNA)
where:
Base-Base interactions energy: -506.066
where: short stacking energy: -216.931
Base-Backbone interact. energy: -0.387
local terms energy: -224.831331
where:
bonds (distance) C4'-P energy: -45.796
bonds (distance) P-C4' energy: -46.850
flat angles C4'-P-C4' energy: -47.196
flat angles P-C4'-P energy: -26.349
tors. eta vs tors. theta energy: -58.641
Dist. restrs. and SS energy: 2.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -706.313848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.313848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.394841 (E_RNA)
where:
Base-Base interactions energy: -506.168
where: short stacking energy: -203.445
Base-Backbone interact. energy: 2.098
local terms energy: -211.324408
where:
bonds (distance) C4'-P energy: -39.922
bonds (distance) P-C4' energy: -40.365
flat angles C4'-P-C4' energy: -46.193
flat angles P-C4'-P energy: -22.870
tors. eta vs tors. theta energy: -61.974
Dist. restrs. and SS energy: 9.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -631.060374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.060374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.310394 (E_RNA)
where:
Base-Base interactions energy: -460.007
where: short stacking energy: -177.841
Base-Backbone interact. energy: -0.960
local terms energy: -173.343222
where:
bonds (distance) C4'-P energy: -28.072
bonds (distance) P-C4' energy: -35.265
flat angles C4'-P-C4' energy: -40.228
flat angles P-C4'-P energy: -26.323
tors. eta vs tors. theta energy: -43.455
Dist. restrs. and SS energy: 3.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -916.806163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.806163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.556884 (E_RNA)
where:
Base-Base interactions energy: -648.230
where: short stacking energy: -263.916
Base-Backbone interact. energy: -0.014
local terms energy: -269.312840
where:
bonds (distance) C4'-P energy: -45.789
bonds (distance) P-C4' energy: -42.616
flat angles C4'-P-C4' energy: -59.213
flat angles P-C4'-P energy: -40.422
tors. eta vs tors. theta energy: -81.273
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: 2, replica: 10
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -912.197503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.197503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.370066 (E_RNA)
where:
Base-Base interactions energy: -646.746
where: short stacking energy: -256.156
Base-Backbone interact. energy: -2.307
local terms energy: -264.316896
where:
bonds (distance) C4'-P energy: -49.878
bonds (distance) P-C4' energy: -53.184
flat angles C4'-P-C4' energy: -58.525
flat angles P-C4'-P energy: -32.359
tors. eta vs tors. theta energy: -70.372
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: 24
Temperature: 1.000000
Total energy: -898.037567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.037567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.924198 (E_RNA)
where:
Base-Base interactions energy: -630.492
where: short stacking energy: -260.945
Base-Backbone interact. energy: -0.284
local terms energy: -268.147674
where:
bonds (distance) C4'-P energy: -41.293
bonds (distance) P-C4' energy: -52.051
flat angles C4'-P-C4' energy: -56.317
flat angles P-C4'-P energy: -43.778
tors. eta vs tors. theta energy: -74.709
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: 4, replica: 1
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -874.679490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.679490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.465231 (E_RNA)
where:
Base-Base interactions energy: -620.391
where: short stacking energy: -248.089
Base-Backbone interact. energy: -0.199
local terms energy: -254.874649
where:
bonds (distance) C4'-P energy: -44.864
bonds (distance) P-C4' energy: -41.804
flat angles C4'-P-C4' energy: -55.924
flat angles P-C4'-P energy: -33.485
tors. eta vs tors. theta energy: -78.797
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: 7
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -820.862224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.862224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.276087 (E_RNA)
where:
Base-Base interactions energy: -581.879
where: short stacking energy: -243.349
Base-Backbone interact. energy: 0.776
local terms energy: -240.173943
where:
bonds (distance) C4'-P energy: -44.897
bonds (distance) P-C4' energy: -44.388
flat angles C4'-P-C4' energy: -54.880
flat angles P-C4'-P energy: -33.716
tors. eta vs tors. theta energy: -62.292
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -788.102537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.102537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.916316 (E_RNA)
where:
Base-Base interactions energy: -585.703
where: short stacking energy: -227.722
Base-Backbone interact. energy: -0.049
local terms energy: -203.164560
where:
bonds (distance) C4'-P energy: -33.240
bonds (distance) P-C4' energy: -29.957
flat angles C4'-P-C4' energy: -46.586
flat angles P-C4'-P energy: -33.423
tors. eta vs tors. theta energy: -59.959
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: 5
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -734.224505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.224505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.816205 (E_RNA)
where:
Base-Base interactions energy: -505.274
where: short stacking energy: -197.732
Base-Backbone interact. energy: -1.718
local terms energy: -228.823756
where:
bonds (distance) C4'-P energy: -54.356
bonds (distance) P-C4' energy: -39.624
flat angles C4'-P-C4' energy: -45.929
flat angles P-C4'-P energy: -35.411
tors. eta vs tors. theta energy: -53.503
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: 8, replica: 9
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -756.534163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.534163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.428509 (E_RNA)
where:
Base-Base interactions energy: -526.034
where: short stacking energy: -206.547
Base-Backbone interact. energy: 1.821
local terms energy: -233.215624
where:
bonds (distance) C4'-P energy: -42.658
bonds (distance) P-C4' energy: -50.202
flat angles C4'-P-C4' energy: -47.055
flat angles P-C4'-P energy: -34.199
tors. eta vs tors. theta energy: -59.102
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -676.824635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.824635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.437107 (E_RNA)
where:
Base-Base interactions energy: -487.599
where: short stacking energy: -171.518
Base-Backbone interact. energy: 0.618
local terms energy: -191.456109
where:
bonds (distance) C4'-P energy: -34.574
bonds (distance) P-C4' energy: -47.270
flat angles C4'-P-C4' energy: -38.758
flat angles P-C4'-P energy: -33.163
tors. eta vs tors. theta energy: -37.692
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: 10, replica: 3
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -737.320287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.320287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.723272 (E_RNA)
where:
Base-Base interactions energy: -522.242
where: short stacking energy: -202.532
Base-Backbone interact. energy: -0.084
local terms energy: -217.397197
where:
bonds (distance) C4'-P energy: -33.597
bonds (distance) P-C4' energy: -40.710
flat angles C4'-P-C4' energy: -54.567
flat angles P-C4'-P energy: -29.975
tors. eta vs tors. theta energy: -58.548
Dist. restrs. and SS energy: 2.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -919.428592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.428592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.723770 (E_RNA)
where:
Base-Base interactions energy: -629.934
where: short stacking energy: -274.450
Base-Backbone interact. energy: -1.030
local terms energy: -288.759929
where:
bonds (distance) C4'-P energy: -53.713
bonds (distance) P-C4' energy: -55.676
flat angles C4'-P-C4' energy: -60.792
flat angles P-C4'-P energy: -45.991
tors. eta vs tors. theta energy: -72.588
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -902.865541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.865541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.677499 (E_RNA)
where:
Base-Base interactions energy: -639.869
where: short stacking energy: -274.579
Base-Backbone interact. energy: -0.217
local terms energy: -264.591211
where:
bonds (distance) C4'-P energy: -45.938
bonds (distance) P-C4' energy: -43.825
flat angles C4'-P-C4' energy: -56.140
flat angles P-C4'-P energy: -43.385
tors. eta vs tors. theta energy: -75.303
Dist. restrs. and SS energy: 1.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -899.748854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.748854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.286370 (E_RNA)
where:
Base-Base interactions energy: -641.885
where: short stacking energy: -266.369
Base-Backbone interact. energy: -0.121
local terms energy: -258.280266
where:
bonds (distance) C4'-P energy: -45.617
bonds (distance) P-C4' energy: -48.494
flat angles C4'-P-C4' energy: -57.595
flat angles P-C4'-P energy: -39.895
tors. eta vs tors. theta energy: -66.680
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: 1
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -877.874005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.874005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.217407 (E_RNA)
where:
Base-Base interactions energy: -621.930
where: short stacking energy: -264.424
Base-Backbone interact. energy: -0.610
local terms energy: -256.677258
where:
bonds (distance) C4'-P energy: -43.579
bonds (distance) P-C4' energy: -49.698
flat angles C4'-P-C4' energy: -56.165
flat angles P-C4'-P energy: -30.820
tors. eta vs tors. theta energy: -76.415
Dist. restrs. and SS energy: 1.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -823.484475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.484475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.641482 (E_RNA)
where:
Base-Base interactions energy: -573.040
where: short stacking energy: -227.463
Base-Backbone interact. energy: 1.301
local terms energy: -252.902349
where:
bonds (distance) C4'-P energy: -44.171
bonds (distance) P-C4' energy: -49.410
flat angles C4'-P-C4' energy: -51.194
flat angles P-C4'-P energy: -36.985
tors. eta vs tors. theta energy: -71.142
Dist. restrs. and SS energy: 1.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -814.365952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.365952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.053311 (E_RNA)
where:
Base-Base interactions energy: -586.793
where: short stacking energy: -246.216
Base-Backbone interact. energy: -0.510
local terms energy: -227.749984
where:
bonds (distance) C4'-P energy: -32.884
bonds (distance) P-C4' energy: -47.908
flat angles C4'-P-C4' energy: -46.865
flat angles P-C4'-P energy: -30.150
tors. eta vs tors. theta energy: -69.943
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: 7, replica: 5
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -750.219605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.219605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.101969 (E_RNA)
where:
Base-Base interactions energy: -532.663
where: short stacking energy: -221.270
Base-Backbone interact. energy: 4.511
local terms energy: -224.950102
where:
bonds (distance) C4'-P energy: -50.159
bonds (distance) P-C4' energy: -49.414
flat angles C4'-P-C4' energy: -38.251
flat angles P-C4'-P energy: -34.353
tors. eta vs tors. theta energy: -52.772
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: 9
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -782.379784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.379784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.437013 (E_RNA)
where:
Base-Base interactions energy: -548.588
where: short stacking energy: -238.969
Base-Backbone interact. energy: -0.415
local terms energy: -234.434211
where:
bonds (distance) C4'-P energy: -37.467
bonds (distance) P-C4' energy: -51.738
flat angles C4'-P-C4' energy: -46.672
flat angles P-C4'-P energy: -32.833
tors. eta vs tors. theta energy: -65.724
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: 9, replica: 2
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -712.634416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.634416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.783027 (E_RNA)
where:
Base-Base interactions energy: -500.797
where: short stacking energy: -213.505
Base-Backbone interact. energy: 2.988
local terms energy: -217.974791
where:
bonds (distance) C4'-P energy: -46.598
bonds (distance) P-C4' energy: -27.751
flat angles C4'-P-C4' energy: -50.436
flat angles P-C4'-P energy: -31.723
tors. eta vs tors. theta energy: -61.466
Dist. restrs. and SS energy: 3.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -718.150440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.150440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.017935 (E_RNA)
where:
Base-Base interactions energy: -516.126
where: short stacking energy: -209.650
Base-Backbone interact. energy: 2.160
local terms energy: -206.052004
where:
bonds (distance) C4'-P energy: -44.209
bonds (distance) P-C4' energy: -34.910
flat angles C4'-P-C4' energy: -43.666
flat angles P-C4'-P energy: -25.532
tors. eta vs tors. theta energy: -57.735
Dist. restrs. and SS energy: 1.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -929.802853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.802853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.973737 (E_RNA)
where:
Base-Base interactions energy: -647.153
where: short stacking energy: -258.110
Base-Backbone interact. energy: -0.344
local terms energy: -282.476571
where:
bonds (distance) C4'-P energy: -60.038
bonds (distance) P-C4' energy: -54.689
flat angles C4'-P-C4' energy: -55.040
flat angles P-C4'-P energy: -37.123
tors. eta vs tors. theta energy: -75.587
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -917.395564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.395564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.753969 (E_RNA)
where:
Base-Base interactions energy: -642.219
where: short stacking energy: -268.955
Base-Backbone interact. energy: -2.259
local terms energy: -275.275885
where:
bonds (distance) C4'-P energy: -50.358
bonds (distance) P-C4' energy: -57.205
flat angles C4'-P-C4' energy: -61.070
flat angles P-C4'-P energy: -30.915
tors. eta vs tors. theta energy: -75.728
Dist. restrs. and SS energy: 2.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -891.563729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.563729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.949988 (E_RNA)
where:
Base-Base interactions energy: -623.608
where: short stacking energy: -259.306
Base-Backbone interact. energy: -0.250
local terms energy: -268.092327
where:
bonds (distance) C4'-P energy: -55.152
bonds (distance) P-C4' energy: -54.450
flat angles C4'-P-C4' energy: -51.635
flat angles P-C4'-P energy: -41.176
tors. eta vs tors. theta energy: -65.680
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -864.756932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.756932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.096677 (E_RNA)
where:
Base-Base interactions energy: -612.438
where: short stacking energy: -241.856
Base-Backbone interact. energy: -0.432
local terms energy: -252.225820
where:
bonds (distance) C4'-P energy: -49.899
bonds (distance) P-C4' energy: -41.470
flat angles C4'-P-C4' energy: -55.519
flat angles P-C4'-P energy: -42.312
tors. eta vs tors. theta energy: -63.026
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: 5, replica: 6
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -837.146274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.146274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.725960 (E_RNA)
where:
Base-Base interactions energy: -584.942
where: short stacking energy: -237.829
Base-Backbone interact. energy: -0.402
local terms energy: -252.382476
where:
bonds (distance) C4'-P energy: -46.849
bonds (distance) P-C4' energy: -49.975
flat angles C4'-P-C4' energy: -51.833
flat angles P-C4'-P energy: -42.180
tors. eta vs tors. theta energy: -61.546
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -808.908768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.908768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.886558 (E_RNA)
where:
Base-Base interactions energy: -582.899
where: short stacking energy: -240.276
Base-Backbone interact. energy: -0.317
local terms energy: -226.670652
where:
bonds (distance) C4'-P energy: -43.544
bonds (distance) P-C4' energy: -35.132
flat angles C4'-P-C4' energy: -48.447
flat angles P-C4'-P energy: -33.281
tors. eta vs tors. theta energy: -66.267
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: 9
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -806.015054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.015054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.187508 (E_RNA)
where:
Base-Base interactions energy: -569.852
where: short stacking energy: -241.011
Base-Backbone interact. energy: -0.710
local terms energy: -236.626000
where:
bonds (distance) C4'-P energy: -39.133
bonds (distance) P-C4' energy: -41.538
flat angles C4'-P-C4' energy: -48.015
flat angles P-C4'-P energy: -40.578
tors. eta vs tors. theta energy: -67.362
Dist. restrs. and SS energy: 1.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -746.583758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.583758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.891449 (E_RNA)
where:
Base-Base interactions energy: -523.441
where: short stacking energy: -210.010
Base-Backbone interact. energy: -1.059
local terms energy: -227.391183
where:
bonds (distance) C4'-P energy: -41.613
bonds (distance) P-C4' energy: -41.321
flat angles C4'-P-C4' energy: -47.790
flat angles P-C4'-P energy: -29.802
tors. eta vs tors. theta energy: -66.865
Dist. restrs. and SS energy: 5.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -762.095753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.095753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.678559 (E_RNA)
where:
Base-Base interactions energy: -554.605
where: short stacking energy: -224.336
Base-Backbone interact. energy: -0.622
local terms energy: -207.452105
where:
bonds (distance) C4'-P energy: -42.099
bonds (distance) P-C4' energy: -32.075
flat angles C4'-P-C4' energy: -43.333
flat angles P-C4'-P energy: -34.659
tors. eta vs tors. theta energy: -55.286
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -652.138741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.138741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.117499 (E_RNA)
where:
Base-Base interactions energy: -443.192
where: short stacking energy: -175.024
Base-Backbone interact. energy: -0.037
local terms energy: -212.888841
where:
bonds (distance) C4'-P energy: -47.610
bonds (distance) P-C4' energy: -47.472
flat angles C4'-P-C4' energy: -43.265
flat angles P-C4'-P energy: -33.027
tors. eta vs tors. theta energy: -41.514
Dist. restrs. and SS energy: 3.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -922.916635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.916635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.780556 (E_RNA)
where:
Base-Base interactions energy: -646.751
where: short stacking energy: -269.401
Base-Backbone interact. energy: -1.346
local terms energy: -275.683586
where:
bonds (distance) C4'-P energy: -55.861
bonds (distance) P-C4' energy: -53.465
flat angles C4'-P-C4' energy: -50.019
flat angles P-C4'-P energy: -40.249
tors. eta vs tors. theta energy: -76.089
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: 1
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -896.296454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.296454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.921247 (E_RNA)
where:
Base-Base interactions energy: -628.124
where: short stacking energy: -256.761
Base-Backbone interact. energy: -0.433
local terms energy: -268.363921
where:
bonds (distance) C4'-P energy: -48.109
bonds (distance) P-C4' energy: -54.675
flat angles C4'-P-C4' energy: -53.000
flat angles P-C4'-P energy: -36.432
tors. eta vs tors. theta energy: -76.148
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: 10
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -912.734136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.734136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.891454 (E_RNA)
where:
Base-Base interactions energy: -647.125
where: short stacking energy: -261.392
Base-Backbone interact. energy: -2.471
local terms energy: -264.295754
where:
bonds (distance) C4'-P energy: -49.725
bonds (distance) P-C4' energy: -53.579
flat angles C4'-P-C4' energy: -51.476
flat angles P-C4'-P energy: -37.147
tors. eta vs tors. theta energy: -72.369
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: 4
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -875.739227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.739227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.862537 (E_RNA)
where:
Base-Base interactions energy: -627.094
where: short stacking energy: -255.820
Base-Backbone interact. energy: -0.420
local terms energy: -249.348174
where:
bonds (distance) C4'-P energy: -39.055
bonds (distance) P-C4' energy: -54.973
flat angles C4'-P-C4' energy: -57.330
flat angles P-C4'-P energy: -30.430
tors. eta vs tors. theta energy: -67.560
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: 5, replica: 6
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -845.858084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.858084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.185471 (E_RNA)
where:
Base-Base interactions energy: -596.491
where: short stacking energy: -242.729
Base-Backbone interact. energy: -1.107
local terms energy: -249.587472
where:
bonds (distance) C4'-P energy: -48.993
bonds (distance) P-C4' energy: -43.309
flat angles C4'-P-C4' energy: -49.504
flat angles P-C4'-P energy: -33.237
tors. eta vs tors. theta energy: -74.544
Dist. restrs. and SS energy: 1.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -826.159831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.159831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.086297 (E_RNA)
where:
Base-Base interactions energy: -582.531
where: short stacking energy: -235.422
Base-Backbone interact. energy: 1.885
local terms energy: -246.439966
where:
bonds (distance) C4'-P energy: -51.847
bonds (distance) P-C4' energy: -48.384
flat angles C4'-P-C4' energy: -51.462
flat angles P-C4'-P energy: -30.482
tors. eta vs tors. theta energy: -64.264
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: 7
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -789.845322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.845322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.094916 (E_RNA)
where:
Base-Base interactions energy: -555.436
where: short stacking energy: -235.643
Base-Backbone interact. energy: -1.252
local terms energy: -234.406705
where:
bonds (distance) C4'-P energy: -50.726
bonds (distance) P-C4' energy: -39.674
flat angles C4'-P-C4' energy: -48.872
flat angles P-C4'-P energy: -36.671
tors. eta vs tors. theta energy: -58.463
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: 8, replica: 3
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -763.674739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.674739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.198822 (E_RNA)
where:
Base-Base interactions energy: -542.173
where: short stacking energy: -203.513
Base-Backbone interact. energy: -2.328
local terms energy: -221.697579
where:
bonds (distance) C4'-P energy: -44.513
bonds (distance) P-C4' energy: -44.081
flat angles C4'-P-C4' energy: -41.531
flat angles P-C4'-P energy: -32.553
tors. eta vs tors. theta energy: -59.019
Dist. restrs. and SS energy: 2.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -746.093654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.093654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.863146 (E_RNA)
where:
Base-Base interactions energy: -517.826
where: short stacking energy: -202.848
Base-Backbone interact. energy: -1.443
local terms energy: -229.594970
where:
bonds (distance) C4'-P energy: -43.936
bonds (distance) P-C4' energy: -47.681
flat angles C4'-P-C4' energy: -49.394
flat angles P-C4'-P energy: -29.087
tors. eta vs tors. theta energy: -59.497
Dist. restrs. and SS energy: 2.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -735.936565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.936565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.820244 (E_RNA)
where:
Base-Base interactions energy: -517.750
where: short stacking energy: -210.652
Base-Backbone interact. energy: 1.862
local terms energy: -220.932768
where:
bonds (distance) C4'-P energy: -28.231
bonds (distance) P-C4' energy: -39.979
flat angles C4'-P-C4' energy: -51.440
flat angles P-C4'-P energy: -37.128
tors. eta vs tors. theta energy: -64.154
Dist. restrs. and SS energy: 0.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -945.794002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.794002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.165623 (E_RNA)
where:
Base-Base interactions energy: -664.037
where: short stacking energy: -278.991
Base-Backbone interact. energy: -0.280
local terms energy: -281.848679
where:
bonds (distance) C4'-P energy: -49.095
bonds (distance) P-C4' energy: -51.851
flat angles C4'-P-C4' energy: -58.719
flat angles P-C4'-P energy: -44.600
tors. eta vs tors. theta energy: -77.584
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -902.660076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.660076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.109683 (E_RNA)
where:
Base-Base interactions energy: -639.017
where: short stacking energy: -263.112
Base-Backbone interact. energy: -0.536
local terms energy: -263.557051
where:
bonds (distance) C4'-P energy: -42.270
bonds (distance) P-C4' energy: -44.434
flat angles C4'-P-C4' energy: -62.707
flat angles P-C4'-P energy: -34.884
tors. eta vs tors. theta energy: -79.262
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: 3, replica: 4
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -877.768992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.768992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.298981 (E_RNA)
where:
Base-Base interactions energy: -638.668
where: short stacking energy: -265.480
Base-Backbone interact. energy: -0.173
local terms energy: -239.457509
where:
bonds (distance) C4'-P energy: -42.258
bonds (distance) P-C4' energy: -41.517
flat angles C4'-P-C4' energy: -56.497
flat angles P-C4'-P energy: -27.681
tors. eta vs tors. theta energy: -71.505
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: 4, replica: 10
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -875.712116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.712116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.149772 (E_RNA)
where:
Base-Base interactions energy: -614.840
where: short stacking energy: -254.532
Base-Backbone interact. energy: -1.834
local terms energy: -261.475353
where:
bonds (distance) C4'-P energy: -50.591
bonds (distance) P-C4' energy: -51.485
flat angles C4'-P-C4' energy: -57.967
flat angles P-C4'-P energy: -34.475
tors. eta vs tors. theta energy: -66.958
Dist. restrs. and SS energy: 2.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -835.386945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.386945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.181668 (E_RNA)
where:
Base-Base interactions energy: -602.570
where: short stacking energy: -263.246
Base-Backbone interact. energy: -0.631
local terms energy: -232.979884
where:
bonds (distance) C4'-P energy: -32.963
bonds (distance) P-C4' energy: -33.415
flat angles C4'-P-C4' energy: -57.074
flat angles P-C4'-P energy: -38.795
tors. eta vs tors. theta energy: -70.733
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: 6, replica: 9
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -828.501833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.501833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.635004 (E_RNA)
where:
Base-Base interactions energy: -583.696
where: short stacking energy: -242.913
Base-Backbone interact. energy: -1.391
local terms energy: -244.547811
where:
bonds (distance) C4'-P energy: -44.049
bonds (distance) P-C4' energy: -43.897
flat angles C4'-P-C4' energy: -55.591
flat angles P-C4'-P energy: -29.964
tors. eta vs tors. theta energy: -71.046
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: 7, replica: 7
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -779.469947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.469947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.225682 (E_RNA)
where:
Base-Base interactions energy: -544.299
where: short stacking energy: -228.636
Base-Backbone interact. energy: 1.303
local terms energy: -237.229310
where:
bonds (distance) C4'-P energy: -41.952
bonds (distance) P-C4' energy: -49.561
flat angles C4'-P-C4' energy: -51.372
flat angles P-C4'-P energy: -31.004
tors. eta vs tors. theta energy: -63.341
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: 28
Temperature: 1.250000
Total energy: -766.686091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.686091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.420492 (E_RNA)
where:
Base-Base interactions energy: -545.822
where: short stacking energy: -232.157
Base-Backbone interact. energy: 0.220
local terms energy: -222.817760
where:
bonds (distance) C4'-P energy: -37.778
bonds (distance) P-C4' energy: -49.542
flat angles C4'-P-C4' energy: -44.373
flat angles P-C4'-P energy: -28.524
tors. eta vs tors. theta energy: -62.601
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: 9, replica: 5
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -727.177284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.177284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.565351 (E_RNA)
where:
Base-Base interactions energy: -506.235
where: short stacking energy: -207.150
Base-Backbone interact. energy: 0.003
local terms energy: -221.333468
where:
bonds (distance) C4'-P energy: -40.131
bonds (distance) P-C4' energy: -43.199
flat angles C4'-P-C4' energy: -38.786
flat angles P-C4'-P energy: -30.618
tors. eta vs tors. theta energy: -68.599
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -716.227153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.227153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.256038 (E_RNA)
where:
Base-Base interactions energy: -503.543
where: short stacking energy: -210.804
Base-Backbone interact. energy: -2.535
local terms energy: -213.178142
where:
bonds (distance) C4'-P energy: -34.261
bonds (distance) P-C4' energy: -42.901
flat angles C4'-P-C4' energy: -44.973
flat angles P-C4'-P energy: -24.817
tors. eta vs tors. theta energy: -66.225
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: 1, replica: 8
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -935.770996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.770996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.365412 (E_RNA)
where:
Base-Base interactions energy: -665.367
where: short stacking energy: -272.841
Base-Backbone interact. energy: -0.612
local terms energy: -270.386540
where:
bonds (distance) C4'-P energy: -48.140
bonds (distance) P-C4' energy: -51.389
flat angles C4'-P-C4' energy: -60.158
flat angles P-C4'-P energy: -38.802
tors. eta vs tors. theta energy: -71.896
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: 4
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -893.145742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.145742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.483523 (E_RNA)
where:
Base-Base interactions energy: -621.112
where: short stacking energy: -253.302
Base-Backbone interact. energy: -0.872
local terms energy: -271.499415
where:
bonds (distance) C4'-P energy: -54.865
bonds (distance) P-C4' energy: -56.887
flat angles C4'-P-C4' energy: -51.090
flat angles P-C4'-P energy: -36.625
tors. eta vs tors. theta energy: -72.032
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -887.252275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.252275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.975404 (E_RNA)
where:
Base-Base interactions energy: -629.787
where: short stacking energy: -265.183
Base-Backbone interact. energy: 0.051
local terms energy: -258.239617
where:
bonds (distance) C4'-P energy: -52.823
bonds (distance) P-C4' energy: -52.372
flat angles C4'-P-C4' energy: -49.653
flat angles P-C4'-P energy: -29.105
tors. eta vs tors. theta energy: -74.286
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: 4, replica: 6
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -872.175608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.175608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.707599 (E_RNA)
where:
Base-Base interactions energy: -608.224
where: short stacking energy: -260.294
Base-Backbone interact. energy: 0.807
local terms energy: -265.289921
where:
bonds (distance) C4'-P energy: -48.839
bonds (distance) P-C4' energy: -45.773
flat angles C4'-P-C4' energy: -57.337
flat angles P-C4'-P energy: -40.261
tors. eta vs tors. theta energy: -73.079
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -865.729791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.729791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.347818 (E_RNA)
where:
Base-Base interactions energy: -620.572
where: short stacking energy: -242.250
Base-Backbone interact. energy: 0.156
local terms energy: -247.932061
where:
bonds (distance) C4'-P energy: -45.975
bonds (distance) P-C4' energy: -50.115
flat angles C4'-P-C4' energy: -44.369
flat angles P-C4'-P energy: -33.555
tors. eta vs tors. theta energy: -73.918
Dist. restrs. and SS energy: 2.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -852.896497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.896497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.425646 (E_RNA)
where:
Base-Base interactions energy: -606.597
where: short stacking energy: -249.074
Base-Backbone interact. energy: -0.455
local terms energy: -248.374214
where:
bonds (distance) C4'-P energy: -52.107
bonds (distance) P-C4' energy: -47.372
flat angles C4'-P-C4' energy: -37.994
flat angles P-C4'-P energy: -39.099
tors. eta vs tors. theta energy: -71.802
Dist. restrs. and SS energy: 2.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -763.139007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.139007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.831716 (E_RNA)
where:
Base-Base interactions energy: -533.319
where: short stacking energy: -218.228
Base-Backbone interact. energy: -1.128
local terms energy: -230.384822
where:
bonds (distance) C4'-P energy: -49.267
bonds (distance) P-C4' energy: -38.986
flat angles C4'-P-C4' energy: -45.954
flat angles P-C4'-P energy: -34.124
tors. eta vs tors. theta energy: -62.054
Dist. restrs. and SS energy: 1.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -782.953890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.953890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.591752 (E_RNA)
where:
Base-Base interactions energy: -549.253
where: short stacking energy: -202.916
Base-Backbone interact. energy: -0.647
local terms energy: -235.692227
where:
bonds (distance) C4'-P energy: -39.160
bonds (distance) P-C4' energy: -53.876
flat angles C4'-P-C4' energy: -51.309
flat angles P-C4'-P energy: -30.630
tors. eta vs tors. theta energy: -60.717
Dist. restrs. and SS energy: 2.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -763.798313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.798313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.526832 (E_RNA)
where:
Base-Base interactions energy: -545.387
where: short stacking energy: -226.329
Base-Backbone interact. energy: -0.787
local terms energy: -218.353379
where:
bonds (distance) C4'-P energy: -31.562
bonds (distance) P-C4' energy: -46.309
flat angles C4'-P-C4' energy: -42.552
flat angles P-C4'-P energy: -35.585
tors. eta vs tors. theta energy: -62.345
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -704.300139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.300139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.949111 (E_RNA)
where:
Base-Base interactions energy: -497.219
where: short stacking energy: -190.676
Base-Backbone interact. energy: 2.080
local terms energy: -211.810979
where:
bonds (distance) C4'-P energy: -47.691
bonds (distance) P-C4' energy: -39.528
flat angles C4'-P-C4' energy: -44.663
flat angles P-C4'-P energy: -31.834
tors. eta vs tors. theta energy: -48.096
Dist. restrs. and SS energy: 2.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -920.137042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.137042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.510097 (E_RNA)
where:
Base-Base interactions energy: -642.271
where: short stacking energy: -267.319
Base-Backbone interact. energy: -0.212
local terms energy: -278.027936
where:
bonds (distance) C4'-P energy: -49.808
bonds (distance) P-C4' energy: -49.067
flat angles C4'-P-C4' energy: -63.787
flat angles P-C4'-P energy: -41.180
tors. eta vs tors. theta energy: -74.186
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: 8
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -898.272384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.272384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.511254 (E_RNA)
where:
Base-Base interactions energy: -620.983
where: short stacking energy: -252.416
Base-Backbone interact. energy: -0.246
local terms energy: -277.282520
where:
bonds (distance) C4'-P energy: -52.906
bonds (distance) P-C4' energy: -55.843
flat angles C4'-P-C4' energy: -58.142
flat angles P-C4'-P energy: -37.634
tors. eta vs tors. theta energy: -72.757
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -888.676256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.676256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.274673 (E_RNA)
where:
Base-Base interactions energy: -627.057
where: short stacking energy: -254.471
Base-Backbone interact. energy: -0.609
local terms energy: -261.608329
where:
bonds (distance) C4'-P energy: -54.762
bonds (distance) P-C4' energy: -39.823
flat angles C4'-P-C4' energy: -53.039
flat angles P-C4'-P energy: -45.172
tors. eta vs tors. theta energy: -68.813
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: 4, replica: 1
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -881.033484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.033484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.793951 (E_RNA)
where:
Base-Base interactions energy: -630.320
where: short stacking energy: -270.322
Base-Backbone interact. energy: -1.213
local terms energy: -250.261021
where:
bonds (distance) C4'-P energy: -39.977
bonds (distance) P-C4' energy: -43.221
flat angles C4'-P-C4' energy: -53.551
flat angles P-C4'-P energy: -38.439
tors. eta vs tors. theta energy: -75.073
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: 5, replica: 9
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -865.233528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.233528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.457578 (E_RNA)
where:
Base-Base interactions energy: -628.371
where: short stacking energy: -254.267
Base-Backbone interact. energy: 1.200
local terms energy: -238.286850
where:
bonds (distance) C4'-P energy: -42.741
bonds (distance) P-C4' energy: -41.650
flat angles C4'-P-C4' energy: -50.990
flat angles P-C4'-P energy: -36.566
tors. eta vs tors. theta energy: -66.341
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -808.029103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.029103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.730379 (E_RNA)
where:
Base-Base interactions energy: -565.943
where: short stacking energy: -226.329
Base-Backbone interact. energy: -1.229
local terms energy: -243.559095
where:
bonds (distance) C4'-P energy: -56.028
bonds (distance) P-C4' energy: -43.830
flat angles C4'-P-C4' energy: -50.843
flat angles P-C4'-P energy: -36.393
tors. eta vs tors. theta energy: -56.466
Dist. restrs. and SS energy: 2.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -751.215427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.215427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.382019 (E_RNA)
where:
Base-Base interactions energy: -531.072
where: short stacking energy: -213.501
Base-Backbone interact. energy: -0.677
local terms energy: -220.632916
where:
bonds (distance) C4'-P energy: -39.415
bonds (distance) P-C4' energy: -49.331
flat angles C4'-P-C4' energy: -46.587
flat angles P-C4'-P energy: -34.782
tors. eta vs tors. theta energy: -50.517
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: 5
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -767.245684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.245684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.207903 (E_RNA)
where:
Base-Base interactions energy: -541.996
where: short stacking energy: -220.664
Base-Backbone interact. energy: 1.064
local terms energy: -229.276166
where:
bonds (distance) C4'-P energy: -38.987
bonds (distance) P-C4' energy: -40.893
flat angles C4'-P-C4' energy: -56.279
flat angles P-C4'-P energy: -36.888
tors. eta vs tors. theta energy: -56.229
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: 9, replica: 3
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -742.890101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.890101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.972115 (E_RNA)
where:
Base-Base interactions energy: -515.036
where: short stacking energy: -208.608
Base-Backbone interact. energy: -2.295
local terms energy: -231.640590
where:
bonds (distance) C4'-P energy: -36.735
bonds (distance) P-C4' energy: -44.978
flat angles C4'-P-C4' energy: -47.532
flat angles P-C4'-P energy: -39.983
tors. eta vs tors. theta energy: -62.414
Dist. restrs. and SS energy: 6.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -675.213410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.213410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.145231 (E_RNA)
where:
Base-Base interactions energy: -493.629
where: short stacking energy: -193.432
Base-Backbone interact. energy: -1.384
local terms energy: -182.132139
where:
bonds (distance) C4'-P energy: -35.638
bonds (distance) P-C4' energy: -30.382
flat angles C4'-P-C4' energy: -42.578
flat angles P-C4'-P energy: -30.828
tors. eta vs tors. theta energy: -42.706
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: 1, replica: 4
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -939.055417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.055417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.306356 (E_RNA)
where:
Base-Base interactions energy: -654.337
where: short stacking energy: -272.825
Base-Backbone interact. energy: -1.301
local terms energy: -283.667668
where:
bonds (distance) C4'-P energy: -52.748
bonds (distance) P-C4' energy: -53.534
flat angles C4'-P-C4' energy: -60.363
flat angles P-C4'-P energy: -40.473
tors. eta vs tors. theta energy: -76.550
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -906.246357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.246357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.852498 (E_RNA)
where:
Base-Base interactions energy: -629.665
where: short stacking energy: -270.109
Base-Backbone interact. energy: 3.013
local terms energy: -280.199726
where:
bonds (distance) C4'-P energy: -49.153
bonds (distance) P-C4' energy: -49.661
flat angles C4'-P-C4' energy: -61.389
flat angles P-C4'-P energy: -44.370
tors. eta vs tors. theta energy: -75.626
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: 6
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -877.968915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.968915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.260551 (E_RNA)
where:
Base-Base interactions energy: -616.686
where: short stacking energy: -253.967
Base-Backbone interact. energy: -0.510
local terms energy: -262.064572
where:
bonds (distance) C4'-P energy: -45.593
bonds (distance) P-C4' energy: -50.374
flat angles C4'-P-C4' energy: -60.909
flat angles P-C4'-P energy: -37.665
tors. eta vs tors. theta energy: -67.523
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: 4, replica: 1
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -875.790162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.790162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.226126 (E_RNA)
where:
Base-Base interactions energy: -625.758
where: short stacking energy: -245.968
Base-Backbone interact. energy: -0.966
local terms energy: -249.501215
where:
bonds (distance) C4'-P energy: -43.831
bonds (distance) P-C4' energy: -53.761
flat angles C4'-P-C4' energy: -49.708
flat angles P-C4'-P energy: -24.262
tors. eta vs tors. theta energy: -77.939
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: 5, replica: 9
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -849.141681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.141681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.204912 (E_RNA)
where:
Base-Base interactions energy: -602.641
where: short stacking energy: -250.853
Base-Backbone interact. energy: -1.221
local terms energy: -246.342668
where:
bonds (distance) C4'-P energy: -45.956
bonds (distance) P-C4' energy: -49.169
flat angles C4'-P-C4' energy: -51.085
flat angles P-C4'-P energy: -34.389
tors. eta vs tors. theta energy: -65.745
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: 6, replica: 10
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -818.115286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.115286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.442642 (E_RNA)
where:
Base-Base interactions energy: -580.008
where: short stacking energy: -237.149
Base-Backbone interact. energy: -1.189
local terms energy: -239.245443
where:
bonds (distance) C4'-P energy: -38.616
bonds (distance) P-C4' energy: -47.230
flat angles C4'-P-C4' energy: -55.143
flat angles P-C4'-P energy: -33.303
tors. eta vs tors. theta energy: -64.954
Dist. restrs. and SS energy: 2.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -778.454276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.454276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.121026 (E_RNA)
where:
Base-Base interactions energy: -556.480
where: short stacking energy: -239.810
Base-Backbone interact. energy: 2.367
local terms energy: -226.008857
where:
bonds (distance) C4'-P energy: -39.569
bonds (distance) P-C4' energy: -45.830
flat angles C4'-P-C4' energy: -51.718
flat angles P-C4'-P energy: -32.615
tors. eta vs tors. theta energy: -56.278
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: 8, replica: 5
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -757.896734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.896734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.017223 (E_RNA)
where:
Base-Base interactions energy: -535.264
where: short stacking energy: -221.645
Base-Backbone interact. energy: 0.213
local terms energy: -223.966916
where:
bonds (distance) C4'-P energy: -38.586
bonds (distance) P-C4' energy: -38.129
flat angles C4'-P-C4' energy: -57.107
flat angles P-C4'-P energy: -32.462
tors. eta vs tors. theta energy: -57.682
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: 9, replica: 3
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -723.546326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.546326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.314080 (E_RNA)
where:
Base-Base interactions energy: -506.979
where: short stacking energy: -199.191
Base-Backbone interact. energy: -1.308
local terms energy: -216.027945
where:
bonds (distance) C4'-P energy: -44.392
bonds (distance) P-C4' energy: -31.186
flat angles C4'-P-C4' energy: -48.627
flat angles P-C4'-P energy: -42.078
tors. eta vs tors. theta energy: -49.745
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -670.640377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.640377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.262179 (E_RNA)
where:
Base-Base interactions energy: -460.598
where: short stacking energy: -179.476
Base-Backbone interact. energy: -0.107
local terms energy: -211.557130
where:
bonds (distance) C4'-P energy: -36.779
bonds (distance) P-C4' energy: -51.863
flat angles C4'-P-C4' energy: -50.542
flat angles P-C4'-P energy: -24.820
tors. eta vs tors. theta energy: -47.553
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: 1, replica: 8
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -940.851304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.851304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.260418 (E_RNA)
where:
Base-Base interactions energy: -666.652
where: short stacking energy: -274.839
Base-Backbone interact. energy: 1.243
local terms energy: -275.851225
where:
bonds (distance) C4'-P energy: -49.855
bonds (distance) P-C4' energy: -53.640
flat angles C4'-P-C4' energy: -53.379
flat angles P-C4'-P energy: -44.570
tors. eta vs tors. theta energy: -74.407
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: 4
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -910.437582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.437582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.201651 (E_RNA)
where:
Base-Base interactions energy: -632.525
where: short stacking energy: -278.942
Base-Backbone interact. energy: -0.158
local terms energy: -278.518931
where:
bonds (distance) C4'-P energy: -43.992
bonds (distance) P-C4' energy: -56.513
flat angles C4'-P-C4' energy: -61.786
flat angles P-C4'-P energy: -38.987
tors. eta vs tors. theta energy: -77.240
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: 3, replica: 1
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -890.927058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.927058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.261622 (E_RNA)
where:
Base-Base interactions energy: -639.222
where: short stacking energy: -274.428
Base-Backbone interact. energy: 0.658
local terms energy: -252.696820
where:
bonds (distance) C4'-P energy: -49.014
bonds (distance) P-C4' energy: -50.388
flat angles C4'-P-C4' energy: -52.575
flat angles P-C4'-P energy: -32.808
tors. eta vs tors. theta energy: -67.912
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -844.532466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.532466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.086839 (E_RNA)
where:
Base-Base interactions energy: -607.633
where: short stacking energy: -248.993
Base-Backbone interact. energy: -0.772
local terms energy: -236.681795
where:
bonds (distance) C4'-P energy: -49.878
bonds (distance) P-C4' energy: -35.839
flat angles C4'-P-C4' energy: -48.489
flat angles P-C4'-P energy: -38.255
tors. eta vs tors. theta energy: -64.222
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: 5, replica: 9
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -835.323324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.323324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.030973 (E_RNA)
where:
Base-Base interactions energy: -597.733
where: short stacking energy: -248.953
Base-Backbone interact. energy: -0.588
local terms energy: -237.710711
where:
bonds (distance) C4'-P energy: -42.426
bonds (distance) P-C4' energy: -44.674
flat angles C4'-P-C4' energy: -54.180
flat angles P-C4'-P energy: -33.247
tors. eta vs tors. theta energy: -63.183
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: 6, replica: 10
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -819.898164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.898164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.675535 (E_RNA)
where:
Base-Base interactions energy: -581.443
where: short stacking energy: -236.401
Base-Backbone interact. energy: -0.506
local terms energy: -240.726922
where:
bonds (distance) C4'-P energy: -49.496
bonds (distance) P-C4' energy: -43.690
flat angles C4'-P-C4' energy: -49.432
flat angles P-C4'-P energy: -31.455
tors. eta vs tors. theta energy: -66.654
Dist. restrs. and SS energy: 2.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -787.199927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.199927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.446870 (E_RNA)
where:
Base-Base interactions energy: -542.286
where: short stacking energy: -215.712
Base-Backbone interact. energy: -1.361
local terms energy: -244.799861
where:
bonds (distance) C4'-P energy: -47.277
bonds (distance) P-C4' energy: -49.241
flat angles C4'-P-C4' energy: -47.591
flat angles P-C4'-P energy: -38.863
tors. eta vs tors. theta energy: -61.828
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: 8, replica: 5
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -760.844787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.844787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.072385 (E_RNA)
where:
Base-Base interactions energy: -553.497
where: short stacking energy: -207.490
Base-Backbone interact. energy: 0.898
local terms energy: -211.473436
where:
bonds (distance) C4'-P energy: -40.259
bonds (distance) P-C4' energy: -47.721
flat angles C4'-P-C4' energy: -44.426
flat angles P-C4'-P energy: -23.242
tors. eta vs tors. theta energy: -55.825
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: 9, replica: 3
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -710.488459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.488459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.942513 (E_RNA)
where:
Base-Base interactions energy: -492.798
where: short stacking energy: -195.286
Base-Backbone interact. energy: -1.416
local terms energy: -216.728694
where:
bonds (distance) C4'-P energy: -52.221
bonds (distance) P-C4' energy: -36.379
flat angles C4'-P-C4' energy: -46.323
flat angles P-C4'-P energy: -27.130
tors. eta vs tors. theta energy: -54.676
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: 10, replica: 2
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -644.828994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.828994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.973231 (E_RNA)
where:
Base-Base interactions energy: -445.870
where: short stacking energy: -181.770
Base-Backbone interact. energy: 0.020
local terms energy: -204.123153
where:
bonds (distance) C4'-P energy: -36.046
bonds (distance) P-C4' energy: -45.099
flat angles C4'-P-C4' energy: -51.786
flat angles P-C4'-P energy: -29.512
tors. eta vs tors. theta energy: -41.680
Dist. restrs. and SS energy: 5.144 (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: 8
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -911.620850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.620850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.064327 (E_RNA)
where:
Base-Base interactions energy: -635.163
where: short stacking energy: -269.868
Base-Backbone interact. energy: -0.330
local terms energy: -276.571272
where:
bonds (distance) C4'-P energy: -55.188
bonds (distance) P-C4' energy: -48.532
flat angles C4'-P-C4' energy: -58.898
flat angles P-C4'-P energy: -39.333
tors. eta vs tors. theta energy: -74.620
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: 4
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -906.713061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.713061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.147754 (E_RNA)
where:
Base-Base interactions energy: -627.825
where: short stacking energy: -240.063
Base-Backbone interact. energy: -0.487
local terms energy: -278.835570
where:
bonds (distance) C4'-P energy: -49.550
bonds (distance) P-C4' energy: -56.139
flat angles C4'-P-C4' energy: -60.705
flat angles P-C4'-P energy: -35.670
tors. eta vs tors. theta energy: -76.772
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: 3, replica: 1
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -878.862601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.862601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.293077 (E_RNA)
where:
Base-Base interactions energy: -622.975
where: short stacking energy: -247.265
Base-Backbone interact. energy: -1.313
local terms energy: -255.005155
where:
bonds (distance) C4'-P energy: -36.089
bonds (distance) P-C4' energy: -52.610
flat angles C4'-P-C4' energy: -56.587
flat angles P-C4'-P energy: -42.698
tors. eta vs tors. theta energy: -67.022
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -861.057470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.057470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.508430 (E_RNA)
where:
Base-Base interactions energy: -595.343
where: short stacking energy: -238.817
Base-Backbone interact. energy: -0.593
local terms energy: -265.572713
where:
bonds (distance) C4'-P energy: -50.813
bonds (distance) P-C4' energy: -52.042
flat angles C4'-P-C4' energy: -54.326
flat angles P-C4'-P energy: -39.009
tors. eta vs tors. theta energy: -69.383
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -847.751010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.751010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.692968 (E_RNA)
where:
Base-Base interactions energy: -583.049
where: short stacking energy: -243.945
Base-Backbone interact. energy: 0.418
local terms energy: -266.061569
where:
bonds (distance) C4'-P energy: -36.120
bonds (distance) P-C4' energy: -60.494
flat angles C4'-P-C4' energy: -55.301
flat angles P-C4'-P energy: -38.832
tors. eta vs tors. theta energy: -75.314
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: 6, replica: 10
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -805.372640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.372640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.870824 (E_RNA)
where:
Base-Base interactions energy: -566.778
where: short stacking energy: -219.430
Base-Backbone interact. energy: -0.330
local terms energy: -242.762753
where:
bonds (distance) C4'-P energy: -47.410
bonds (distance) P-C4' energy: -44.322
flat angles C4'-P-C4' energy: -51.423
flat angles P-C4'-P energy: -34.204
tors. eta vs tors. theta energy: -65.404
Dist. restrs. and SS energy: 4.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -748.834413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.834413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.752623 (E_RNA)
where:
Base-Base interactions energy: -527.394
where: short stacking energy: -222.659
Base-Backbone interact. energy: -1.437
local terms energy: -229.921537
where:
bonds (distance) C4'-P energy: -39.932
bonds (distance) P-C4' energy: -42.210
flat angles C4'-P-C4' energy: -48.754
flat angles P-C4'-P energy: -37.767
tors. eta vs tors. theta energy: -61.259
Dist. restrs. and SS energy: 9.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -770.757981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.757981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.886538 (E_RNA)
where:
Base-Base interactions energy: -541.087
where: short stacking energy: -208.027
Base-Backbone interact. energy: 0.358
local terms energy: -231.157723
where:
bonds (distance) C4'-P energy: -50.670
bonds (distance) P-C4' energy: -36.222
flat angles C4'-P-C4' energy: -54.460
flat angles P-C4'-P energy: -33.607
tors. eta vs tors. theta energy: -56.198
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: 9, replica: 5
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -773.779189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.779189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.897613 (E_RNA)
where:
Base-Base interactions energy: -559.633
where: short stacking energy: -207.017
Base-Backbone interact. energy: 0.008
local terms energy: -215.271966
where:
bonds (distance) C4'-P energy: -37.753
bonds (distance) P-C4' energy: -48.443
flat angles C4'-P-C4' energy: -51.785
flat angles P-C4'-P energy: -25.453
tors. eta vs tors. theta energy: -51.837
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: 10, replica: 2
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -657.825119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.825119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.574186 (E_RNA)
where:
Base-Base interactions energy: -481.051
where: short stacking energy: -183.179
Base-Backbone interact. energy: 1.545
local terms energy: -182.068385
where:
bonds (distance) C4'-P energy: -39.237
bonds (distance) P-C4' energy: -43.020
flat angles C4'-P-C4' energy: -40.657
flat angles P-C4'-P energy: -27.374
tors. eta vs tors. theta energy: -31.781
Dist. restrs. and SS energy: 3.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -925.012300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.012300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.533349 (E_RNA)
where:
Base-Base interactions energy: -648.935
where: short stacking energy: -271.419
Base-Backbone interact. energy: -0.505
local terms energy: -276.093542
where:
bonds (distance) C4'-P energy: -51.487
bonds (distance) P-C4' energy: -55.798
flat angles C4'-P-C4' energy: -53.063
flat angles P-C4'-P energy: -40.816
tors. eta vs tors. theta energy: -74.931
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -893.505863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.505863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.278198 (E_RNA)
where:
Base-Base interactions energy: -616.546
where: short stacking energy: -260.366
Base-Backbone interact. energy: -0.788
local terms energy: -276.944601
where:
bonds (distance) C4'-P energy: -48.596
bonds (distance) P-C4' energy: -60.353
flat angles C4'-P-C4' energy: -59.226
flat angles P-C4'-P energy: -37.562
tors. eta vs tors. theta energy: -71.208
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: 3, replica: 1
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -892.272031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.272031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.825998 (E_RNA)
where:
Base-Base interactions energy: -639.571
where: short stacking energy: -259.387
Base-Backbone interact. energy: 2.975
local terms energy: -256.229571
where:
bonds (distance) C4'-P energy: -41.772
bonds (distance) P-C4' energy: -49.284
flat angles C4'-P-C4' energy: -55.402
flat angles P-C4'-P energy: -41.832
tors. eta vs tors. theta energy: -67.939
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: 4, replica: 6
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -855.237064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.237064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.890409 (E_RNA)
where:
Base-Base interactions energy: -608.925
where: short stacking energy: -248.192
Base-Backbone interact. energy: -0.387
local terms energy: -246.578281
where:
bonds (distance) C4'-P energy: -51.851
bonds (distance) P-C4' energy: -50.923
flat angles C4'-P-C4' energy: -52.334
flat angles P-C4'-P energy: -31.722
tors. eta vs tors. theta energy: -59.748
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: 9
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -837.445059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.445059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.104305 (E_RNA)
where:
Base-Base interactions energy: -597.205
where: short stacking energy: -233.157
Base-Backbone interact. energy: -1.231
local terms energy: -240.668606
where:
bonds (distance) C4'-P energy: -48.116
bonds (distance) P-C4' energy: -50.055
flat angles C4'-P-C4' energy: -51.697
flat angles P-C4'-P energy: -28.262
tors. eta vs tors. theta energy: -62.538
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: 6, replica: 10
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -790.244432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.244432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.496754 (E_RNA)
where:
Base-Base interactions energy: -548.839
where: short stacking energy: -230.081
Base-Backbone interact. energy: 2.296
local terms energy: -248.953467
where:
bonds (distance) C4'-P energy: -55.405
bonds (distance) P-C4' energy: -48.880
flat angles C4'-P-C4' energy: -47.698
flat angles P-C4'-P energy: -35.733
tors. eta vs tors. theta energy: -61.238
Dist. restrs. and SS energy: 5.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -787.152453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.152453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.917014 (E_RNA)
where:
Base-Base interactions energy: -547.273
where: short stacking energy: -232.712
Base-Backbone interact. energy: 0.282
local terms energy: -240.925800
where:
bonds (distance) C4'-P energy: -39.170
bonds (distance) P-C4' energy: -46.647
flat angles C4'-P-C4' energy: -54.562
flat angles P-C4'-P energy: -37.409
tors. eta vs tors. theta energy: -63.138
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: 8, replica: 7
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -762.523327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.523327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.793972 (E_RNA)
where:
Base-Base interactions energy: -545.953
where: short stacking energy: -225.529
Base-Backbone interact. energy: -0.748
local terms energy: -217.093181
where:
bonds (distance) C4'-P energy: -46.962
bonds (distance) P-C4' energy: -40.544
flat angles C4'-P-C4' energy: -46.516
flat angles P-C4'-P energy: -21.540
tors. eta vs tors. theta energy: -61.532
Dist. restrs. and SS energy: 1.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -700.887949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.887949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.650640 (E_RNA)
where:
Base-Base interactions energy: -503.770
where: short stacking energy: -212.721
Base-Backbone interact. energy: -0.783
local terms energy: -197.096882
where:
bonds (distance) C4'-P energy: -33.849
bonds (distance) P-C4' energy: -25.392
flat angles C4'-P-C4' energy: -45.668
flat angles P-C4'-P energy: -34.900
tors. eta vs tors. theta energy: -57.288
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: 10, replica: 5
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -697.647027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.647027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.550638 (E_RNA)
where:
Base-Base interactions energy: -489.329
where: short stacking energy: -198.969
Base-Backbone interact. energy: -0.805
local terms energy: -208.416365
where:
bonds (distance) C4'-P energy: -45.804
bonds (distance) P-C4' energy: -51.267
flat angles C4'-P-C4' energy: -35.394
flat angles P-C4'-P energy: -25.804
tors. eta vs tors. theta energy: -50.148
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: 35
Temperature: 0.900000
Total energy: -922.455175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.455175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.751527 (E_RNA)
where:
Base-Base interactions energy: -647.636
where: short stacking energy: -266.976
Base-Backbone interact. energy: -0.032
local terms energy: -275.083447
where:
bonds (distance) C4'-P energy: -56.371
bonds (distance) P-C4' energy: -59.392
flat angles C4'-P-C4' energy: -50.467
flat angles P-C4'-P energy: -35.533
tors. eta vs tors. theta energy: -73.321
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: 4
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -913.252480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.252480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.589559 (E_RNA)
where:
Base-Base interactions energy: -644.079
where: short stacking energy: -266.149
Base-Backbone interact. energy: -0.587
local terms energy: -268.922947
where:
bonds (distance) C4'-P energy: -47.478
bonds (distance) P-C4' energy: -47.203
flat angles C4'-P-C4' energy: -55.631
flat angles P-C4'-P energy: -41.249
tors. eta vs tors. theta energy: -77.362
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -894.223473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.223473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.752379 (E_RNA)
where:
Base-Base interactions energy: -632.994
where: short stacking energy: -266.118
Base-Backbone interact. energy: -0.352
local terms energy: -261.406734
where:
bonds (distance) C4'-P energy: -51.592
bonds (distance) P-C4' energy: -39.383
flat angles C4'-P-C4' energy: -58.152
flat angles P-C4'-P energy: -38.022
tors. eta vs tors. theta energy: -74.257
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: 4, replica: 9
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -859.689117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.689117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.546706 (E_RNA)
where:
Base-Base interactions energy: -608.234
where: short stacking energy: -246.611
Base-Backbone interact. energy: -0.819
local terms energy: -252.493138
where:
bonds (distance) C4'-P energy: -48.149
bonds (distance) P-C4' energy: -50.342
flat angles C4'-P-C4' energy: -51.640
flat angles P-C4'-P energy: -34.498
tors. eta vs tors. theta energy: -67.865
Dist. restrs. and SS energy: 1.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -821.153813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.153813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.552740 (E_RNA)
where:
Base-Base interactions energy: -585.188
where: short stacking energy: -238.736
Base-Backbone interact. energy: -0.222
local terms energy: -236.142959
where:
bonds (distance) C4'-P energy: -37.866
bonds (distance) P-C4' energy: -50.272
flat angles C4'-P-C4' energy: -48.640
flat angles P-C4'-P energy: -33.802
tors. eta vs tors. theta energy: -65.563
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -798.349826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.349826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.476078 (E_RNA)
where:
Base-Base interactions energy: -549.708
where: short stacking energy: -222.479
Base-Backbone interact. energy: 1.737
local terms energy: -251.504997
where:
bonds (distance) C4'-P energy: -48.217
bonds (distance) P-C4' energy: -50.754
flat angles C4'-P-C4' energy: -57.530
flat angles P-C4'-P energy: -35.232
tors. eta vs tors. theta energy: -59.772
Dist. restrs. and SS energy: 1.126 (S_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: 35
Temperature: 1.200000
Total energy: -790.378193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.378193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.444642 (E_RNA)
where:
Base-Base interactions energy: -549.578
where: short stacking energy: -220.448
Base-Backbone interact. energy: -0.556
local terms energy: -241.311061
where:
bonds (distance) C4'-P energy: -44.627
bonds (distance) P-C4' energy: -43.882
flat angles C4'-P-C4' energy: -48.966
flat angles P-C4'-P energy: -33.661
tors. eta vs tors. theta energy: -70.177
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -750.940577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.940577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.457769 (E_RNA)
where:
Base-Base interactions energy: -512.732
where: short stacking energy: -203.921
Base-Backbone interact. energy: -1.110
local terms energy: -238.615395
where:
bonds (distance) C4'-P energy: -49.875
bonds (distance) P-C4' energy: -45.267
flat angles C4'-P-C4' energy: -51.132
flat angles P-C4'-P energy: -34.803
tors. eta vs tors. theta energy: -57.539
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: 9, replica: 2
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -682.400133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.400133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.103429 (E_RNA)
where:
Base-Base interactions energy: -478.679
where: short stacking energy: -183.535
Base-Backbone interact. energy: 0.694
local terms energy: -207.118742
where:
bonds (distance) C4'-P energy: -44.423
bonds (distance) P-C4' energy: -56.291
flat angles C4'-P-C4' energy: -40.980
flat angles P-C4'-P energy: -23.329
tors. eta vs tors. theta energy: -42.096
Dist. restrs. and SS energy: 2.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -688.469065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.469065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.995620 (E_RNA)
where:
Base-Base interactions energy: -485.860
where: short stacking energy: -200.587
Base-Backbone interact. energy: -0.628
local terms energy: -203.508020
where:
bonds (distance) C4'-P energy: -31.363
bonds (distance) P-C4' energy: -30.816
flat angles C4'-P-C4' energy: -44.453
flat angles P-C4'-P energy: -36.135
tors. eta vs tors. theta energy: -60.742
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: 1, replica: 8
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -926.078354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.078354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.311346 (E_RNA)
where:
Base-Base interactions energy: -643.903
where: short stacking energy: -265.172
Base-Backbone interact. energy: -0.973
local terms energy: -281.435809
where:
bonds (distance) C4'-P energy: -43.691
bonds (distance) P-C4' energy: -50.521
flat angles C4'-P-C4' energy: -63.412
flat angles P-C4'-P energy: -45.569
tors. eta vs tors. theta energy: -78.243
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -904.659160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.659160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.964810 (E_RNA)
where:
Base-Base interactions energy: -628.191
where: short stacking energy: -269.761
Base-Backbone interact. energy: -0.449
local terms energy: -276.324818
where:
bonds (distance) C4'-P energy: -49.018
bonds (distance) P-C4' energy: -49.399
flat angles C4'-P-C4' energy: -60.791
flat angles P-C4'-P energy: -39.755
tors. eta vs tors. theta energy: -77.362
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -900.304896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.304896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.836712 (E_RNA)
where:
Base-Base interactions energy: -632.182
where: short stacking energy: -256.810
Base-Backbone interact. energy: -0.192
local terms energy: -268.462291
where:
bonds (distance) C4'-P energy: -50.494
bonds (distance) P-C4' energy: -50.263
flat angles C4'-P-C4' energy: -47.328
flat angles P-C4'-P energy: -38.261
tors. eta vs tors. theta energy: -82.117
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: 36
Temperature: 1.050000
Total energy: -869.225989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.225989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.705638 (E_RNA)
where:
Base-Base interactions energy: -597.505
where: short stacking energy: -254.226
Base-Backbone interact. energy: -0.738
local terms energy: -271.462650
where:
bonds (distance) C4'-P energy: -50.371
bonds (distance) P-C4' energy: -41.129
flat angles C4'-P-C4' energy: -59.493
flat angles P-C4'-P energy: -43.728
tors. eta vs tors. theta energy: -76.741
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: 5, replica: 6
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -850.605348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.605348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.544320 (E_RNA)
where:
Base-Base interactions energy: -591.752
where: short stacking energy: -254.400
Base-Backbone interact. energy: -0.306
local terms energy: -259.486375
where:
bonds (distance) C4'-P energy: -50.534
bonds (distance) P-C4' energy: -41.310
flat angles C4'-P-C4' energy: -57.995
flat angles P-C4'-P energy: -35.908
tors. eta vs tors. theta energy: -73.740
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: 6, replica: 10
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -838.539544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.539544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.592073 (E_RNA)
where:
Base-Base interactions energy: -595.654
where: short stacking energy: -240.722
Base-Backbone interact. energy: -3.353
local terms energy: -240.585037
where:
bonds (distance) C4'-P energy: -42.472
bonds (distance) P-C4' energy: -46.141
flat angles C4'-P-C4' energy: -48.767
flat angles P-C4'-P energy: -37.832
tors. eta vs tors. theta energy: -65.372
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: 7, replica: 3
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -803.513831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.513831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.733878 (E_RNA)
where:
Base-Base interactions energy: -580.832
where: short stacking energy: -236.674
Base-Backbone interact. energy: -0.851
local terms energy: -223.051153
where:
bonds (distance) C4'-P energy: -35.197
bonds (distance) P-C4' energy: -38.205
flat angles C4'-P-C4' energy: -58.833
flat angles P-C4'-P energy: -26.457
tors. eta vs tors. theta energy: -64.359
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: 8, replica: 7
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -757.320172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.320172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.624552 (E_RNA)
where:
Base-Base interactions energy: -525.387
where: short stacking energy: -208.303
Base-Backbone interact. energy: -1.251
local terms energy: -230.986500
where:
bonds (distance) C4'-P energy: -40.384
bonds (distance) P-C4' energy: -37.862
flat angles C4'-P-C4' energy: -52.610
flat angles P-C4'-P energy: -38.061
tors. eta vs tors. theta energy: -62.069
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -747.076542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.076542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.554372 (E_RNA)
where:
Base-Base interactions energy: -520.231
where: short stacking energy: -194.780
Base-Backbone interact. energy: 1.855
local terms energy: -232.178034
where:
bonds (distance) C4'-P energy: -40.398
bonds (distance) P-C4' energy: -56.622
flat angles C4'-P-C4' energy: -43.519
flat angles P-C4'-P energy: -37.841
tors. eta vs tors. theta energy: -53.797
Dist. restrs. and SS energy: 3.478 (S_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: 36
Temperature: 1.350000
Total energy: -674.812214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.812214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.035874 (E_RNA)
where:
Base-Base interactions energy: -489.603
where: short stacking energy: -189.415
Base-Backbone interact. energy: 0.364
local terms energy: -190.796244
where:
bonds (distance) C4'-P energy: -47.154
bonds (distance) P-C4' energy: -28.959
flat angles C4'-P-C4' energy: -47.340
flat angles P-C4'-P energy: -25.001
tors. eta vs tors. theta energy: -42.342
Dist. restrs. and SS energy: 5.224 (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: 8
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -936.872785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.872785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.865414 (E_RNA)
where:
Base-Base interactions energy: -643.527
where: short stacking energy: -275.002
Base-Backbone interact. energy: -0.302
local terms energy: -294.036392
where:
bonds (distance) C4'-P energy: -53.346
bonds (distance) P-C4' energy: -56.460
flat angles C4'-P-C4' energy: -61.466
flat angles P-C4'-P energy: -45.597
tors. eta vs tors. theta energy: -77.168
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -934.174758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.174758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.185982 (E_RNA)
where:
Base-Base interactions energy: -649.920
where: short stacking energy: -284.034
Base-Backbone interact. energy: -0.054
local terms energy: -285.211828
where:
bonds (distance) C4'-P energy: -55.530
bonds (distance) P-C4' energy: -50.089
flat angles C4'-P-C4' energy: -61.858
flat angles P-C4'-P energy: -33.692
tors. eta vs tors. theta energy: -84.043
Dist. restrs. and SS energy: 1.011 (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: 4
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -874.788457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.788457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.819548 (E_RNA)
where:
Base-Base interactions energy: -617.882
where: short stacking energy: -269.922
Base-Backbone interact. energy: -0.860
local terms energy: -257.077606
where:
bonds (distance) C4'-P energy: -38.616
bonds (distance) P-C4' energy: -51.557
flat angles C4'-P-C4' energy: -55.469
flat angles P-C4'-P energy: -37.629
tors. eta vs tors. theta energy: -73.806
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: 4, replica: 6
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -836.126280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.126280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.548986 (E_RNA)
where:
Base-Base interactions energy: -578.188
where: short stacking energy: -238.364
Base-Backbone interact. energy: -0.889
local terms energy: -257.472190
where:
bonds (distance) C4'-P energy: -48.455
bonds (distance) P-C4' energy: -58.826
flat angles C4'-P-C4' energy: -58.701
flat angles P-C4'-P energy: -20.294
tors. eta vs tors. theta energy: -71.196
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -841.901012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.901012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.580406 (E_RNA)
where:
Base-Base interactions energy: -594.270
where: short stacking energy: -239.653
Base-Backbone interact. energy: -0.256
local terms energy: -248.053805
where:
bonds (distance) C4'-P energy: -43.402
bonds (distance) P-C4' energy: -41.350
flat angles C4'-P-C4' energy: -55.749
flat angles P-C4'-P energy: -36.224
tors. eta vs tors. theta energy: -71.329
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -782.345715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.345715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.324828 (E_RNA)
where:
Base-Base interactions energy: -537.137
where: short stacking energy: -219.128
Base-Backbone interact. energy: -2.252
local terms energy: -243.935559
where:
bonds (distance) C4'-P energy: -50.529
bonds (distance) P-C4' energy: -45.056
flat angles C4'-P-C4' energy: -58.816
flat angles P-C4'-P energy: -31.103
tors. eta vs tors. theta energy: -58.432
Dist. restrs. and SS energy: 0.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -808.592533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.592533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.319900 (E_RNA)
where:
Base-Base interactions energy: -572.436
where: short stacking energy: -229.660
Base-Backbone interact. energy: -0.743
local terms energy: -236.141086
where:
bonds (distance) C4'-P energy: -46.137
bonds (distance) P-C4' energy: -50.911
flat angles C4'-P-C4' energy: -43.615
flat angles P-C4'-P energy: -30.109
tors. eta vs tors. theta energy: -65.369
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -769.156671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.156671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.980638 (E_RNA)
where:
Base-Base interactions energy: -550.129
where: short stacking energy: -212.424
Base-Backbone interact. energy: -1.123
local terms energy: -218.728843
where:
bonds (distance) C4'-P energy: -41.321
bonds (distance) P-C4' energy: -46.227
flat angles C4'-P-C4' energy: -50.196
flat angles P-C4'-P energy: -22.468
tors. eta vs tors. theta energy: -58.516
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: 9, replica: 7
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -727.467846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.467846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.530379 (E_RNA)
where:
Base-Base interactions energy: -515.699
where: short stacking energy: -215.013
Base-Backbone interact. energy: -1.523
local terms energy: -212.308933
where:
bonds (distance) C4'-P energy: -36.752
bonds (distance) P-C4' energy: -36.854
flat angles C4'-P-C4' energy: -48.662
flat angles P-C4'-P energy: -29.181
tors. eta vs tors. theta energy: -60.860
Dist. restrs. and SS energy: 2.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -643.522013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.522013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.902259 (E_RNA)
where:
Base-Base interactions energy: -463.289
where: short stacking energy: -180.688
Base-Backbone interact. energy: -2.038
local terms energy: -183.575597
where:
bonds (distance) C4'-P energy: -36.704
bonds (distance) P-C4' energy: -41.707
flat angles C4'-P-C4' energy: -51.607
flat angles P-C4'-P energy: -17.578
tors. eta vs tors. theta energy: -35.980
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: 1, replica: 9
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -929.244498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.244498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.055113 (E_RNA)
where:
Base-Base interactions energy: -640.567
where: short stacking energy: -273.710
Base-Backbone interact. energy: 0.459
local terms energy: -289.947605
where:
bonds (distance) C4'-P energy: -52.103
bonds (distance) P-C4' energy: -60.022
flat angles C4'-P-C4' energy: -51.160
flat angles P-C4'-P energy: -47.508
tors. eta vs tors. theta energy: -79.155
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: 8
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -915.167455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.167455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.967108 (E_RNA)
where:
Base-Base interactions energy: -637.337
where: short stacking energy: -271.801
Base-Backbone interact. energy: -1.050
local terms energy: -277.579358
where:
bonds (distance) C4'-P energy: -47.098
bonds (distance) P-C4' energy: -52.048
flat angles C4'-P-C4' energy: -58.741
flat angles P-C4'-P energy: -41.148
tors. eta vs tors. theta energy: -78.545
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: 4
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -899.251377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.251377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.408995 (E_RNA)
where:
Base-Base interactions energy: -627.095
where: short stacking energy: -265.451
Base-Backbone interact. energy: -1.339
local terms energy: -270.975128
where:
bonds (distance) C4'-P energy: -52.636
bonds (distance) P-C4' energy: -46.859
flat angles C4'-P-C4' energy: -57.832
flat angles P-C4'-P energy: -39.275
tors. eta vs tors. theta energy: -74.373
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -872.702047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.702047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.065195 (E_RNA)
where:
Base-Base interactions energy: -617.590
where: short stacking energy: -258.411
Base-Backbone interact. energy: -2.035
local terms energy: -253.440790
where:
bonds (distance) C4'-P energy: -46.266
bonds (distance) P-C4' energy: -42.006
flat angles C4'-P-C4' energy: -53.738
flat angles P-C4'-P energy: -46.110
tors. eta vs tors. theta energy: -65.322
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -837.469117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.469117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.015239 (E_RNA)
where:
Base-Base interactions energy: -598.277
where: short stacking energy: -234.478
Base-Backbone interact. energy: -2.027
local terms energy: -237.711323
where:
bonds (distance) C4'-P energy: -48.024
bonds (distance) P-C4' energy: -36.300
flat angles C4'-P-C4' energy: -45.656
flat angles P-C4'-P energy: -42.974
tors. eta vs tors. theta energy: -64.758
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: 6, replica: 3
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -837.290971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.290971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.364440 (E_RNA)
where:
Base-Base interactions energy: -585.946
where: short stacking energy: -251.120
Base-Backbone interact. energy: -1.300
local terms energy: -251.119125
where:
bonds (distance) C4'-P energy: -45.129
bonds (distance) P-C4' energy: -46.753
flat angles C4'-P-C4' energy: -56.275
flat angles P-C4'-P energy: -36.215
tors. eta vs tors. theta energy: -66.747
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: 7, replica: 5
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -803.590372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.590372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.306017 (E_RNA)
where:
Base-Base interactions energy: -573.497
where: short stacking energy: -236.148
Base-Backbone interact. energy: -0.367
local terms energy: -230.441657
where:
bonds (distance) C4'-P energy: -45.538
bonds (distance) P-C4' energy: -40.841
flat angles C4'-P-C4' energy: -48.878
flat angles P-C4'-P energy: -29.958
tors. eta vs tors. theta energy: -65.226
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: 8, replica: 10
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -751.706262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.706262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.327166 (E_RNA)
where:
Base-Base interactions energy: -541.824
where: short stacking energy: -211.671
Base-Backbone interact. energy: -0.746
local terms energy: -210.756416
where:
bonds (distance) C4'-P energy: -40.698
bonds (distance) P-C4' energy: -40.850
flat angles C4'-P-C4' energy: -41.123
flat angles P-C4'-P energy: -31.446
tors. eta vs tors. theta energy: -56.639
Dist. restrs. and SS energy: 1.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -706.364196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.364196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.992500 (E_RNA)
where:
Base-Base interactions energy: -497.236
where: short stacking energy: -201.275
Base-Backbone interact. energy: -0.493
local terms energy: -212.264239
where:
bonds (distance) C4'-P energy: -40.430
bonds (distance) P-C4' energy: -44.611
flat angles C4'-P-C4' energy: -45.112
flat angles P-C4'-P energy: -27.825
tors. eta vs tors. theta energy: -54.285
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: 10, replica: 7
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -683.038756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.038756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.278685 (E_RNA)
where:
Base-Base interactions energy: -477.077
where: short stacking energy: -197.522
Base-Backbone interact. energy: 1.210
local terms energy: -209.411404
where:
bonds (distance) C4'-P energy: -32.863
bonds (distance) P-C4' energy: -38.233
flat angles C4'-P-C4' energy: -52.672
flat angles P-C4'-P energy: -33.560
tors. eta vs tors. theta energy: -52.084
Dist. restrs. and SS energy: 2.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -932.953807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.953807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.333038 (E_RNA)
where:
Base-Base interactions energy: -649.510
where: short stacking energy: -274.819
Base-Backbone interact. energy: -0.567
local terms energy: -283.256838
where:
bonds (distance) C4'-P energy: -50.637
bonds (distance) P-C4' energy: -49.131
flat angles C4'-P-C4' energy: -53.920
flat angles P-C4'-P energy: -48.056
tors. eta vs tors. theta energy: -81.513
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: 2, replica: 8
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -913.319072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.319072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.591353 (E_RNA)
where:
Base-Base interactions energy: -656.000
where: short stacking energy: -277.531
Base-Backbone interact. energy: -0.104
local terms energy: -257.487279
where:
bonds (distance) C4'-P energy: -50.462
bonds (distance) P-C4' energy: -43.233
flat angles C4'-P-C4' energy: -55.837
flat angles P-C4'-P energy: -34.160
tors. eta vs tors. theta energy: -73.795
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -875.397069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.397069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.942689 (E_RNA)
where:
Base-Base interactions energy: -619.689
where: short stacking energy: -257.208
Base-Backbone interact. energy: -0.459
local terms energy: -255.794150
where:
bonds (distance) C4'-P energy: -48.171
bonds (distance) P-C4' energy: -51.180
flat angles C4'-P-C4' energy: -46.366
flat angles P-C4'-P energy: -34.543
tors. eta vs tors. theta energy: -75.534
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -858.437736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.437736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.697548 (E_RNA)
where:
Base-Base interactions energy: -603.138
where: short stacking energy: -247.982
Base-Backbone interact. energy: -1.281
local terms energy: -254.278411
where:
bonds (distance) C4'-P energy: -48.536
bonds (distance) P-C4' energy: -50.579
flat angles C4'-P-C4' energy: -57.712
flat angles P-C4'-P energy: -30.378
tors. eta vs tors. theta energy: -67.073
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -852.512270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.512270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.994598 (E_RNA)
where:
Base-Base interactions energy: -608.262
where: short stacking energy: -239.005
Base-Backbone interact. energy: -1.615
local terms energy: -244.117235
where:
bonds (distance) C4'-P energy: -44.328
bonds (distance) P-C4' energy: -48.904
flat angles C4'-P-C4' energy: -54.671
flat angles P-C4'-P energy: -35.193
tors. eta vs tors. theta energy: -61.021
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: 6, replica: 5
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -801.147645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.147645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.769732 (E_RNA)
where:
Base-Base interactions energy: -573.604
where: short stacking energy: -225.443
Base-Backbone interact. energy: -0.876
local terms energy: -227.289757
where:
bonds (distance) C4'-P energy: -38.357
bonds (distance) P-C4' energy: -40.395
flat angles C4'-P-C4' energy: -52.000
flat angles P-C4'-P energy: -36.746
tors. eta vs tors. theta energy: -59.792
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -784.928035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.928035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.253995 (E_RNA)
where:
Base-Base interactions energy: -554.134
where: short stacking energy: -226.666
Base-Backbone interact. energy: -0.357
local terms energy: -231.763223
where:
bonds (distance) C4'-P energy: -46.918
bonds (distance) P-C4' energy: -46.525
flat angles C4'-P-C4' energy: -46.169
flat angles P-C4'-P energy: -34.143
tors. eta vs tors. theta energy: -58.008
Dist. restrs. and SS energy: 1.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -755.867959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.867959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.212981 (E_RNA)
where:
Base-Base interactions energy: -545.240
where: short stacking energy: -209.913
Base-Backbone interact. energy: 0.502
local terms energy: -212.474694
where:
bonds (distance) C4'-P energy: -49.443
bonds (distance) P-C4' energy: -37.548
flat angles C4'-P-C4' energy: -38.991
flat angles P-C4'-P energy: -30.275
tors. eta vs tors. theta energy: -56.218
Dist. restrs. and SS energy: 1.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -728.790548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.790548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.506946 (E_RNA)
where:
Base-Base interactions energy: -500.423
where: short stacking energy: -196.253
Base-Backbone interact. energy: -0.568
local terms energy: -229.516030
where:
bonds (distance) C4'-P energy: -42.102
bonds (distance) P-C4' energy: -43.684
flat angles C4'-P-C4' energy: -52.414
flat angles P-C4'-P energy: -40.594
tors. eta vs tors. theta energy: -50.722
Dist. restrs. and SS energy: 1.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -711.536010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.536010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.471393 (E_RNA)
where:
Base-Base interactions energy: -508.979
where: short stacking energy: -203.641
Base-Backbone interact. energy: 0.199
local terms energy: -203.690990
where:
bonds (distance) C4'-P energy: -51.322
bonds (distance) P-C4' energy: -31.057
flat angles C4'-P-C4' energy: -45.425
flat angles P-C4'-P energy: -26.385
tors. eta vs tors. theta energy: -49.503
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: 1, replica: 9
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -921.723446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.723446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.288714 (E_RNA)
where:
Base-Base interactions energy: -630.348
where: short stacking energy: -270.578
Base-Backbone interact. energy: -1.008
local terms energy: -290.932278
where:
bonds (distance) C4'-P energy: -52.489
bonds (distance) P-C4' energy: -57.519
flat angles C4'-P-C4' energy: -56.842
flat angles P-C4'-P energy: -47.228
tors. eta vs tors. theta energy: -76.853
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: 8
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -914.783547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.783547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.000092 (E_RNA)
where:
Base-Base interactions energy: -629.494
where: short stacking energy: -265.242
Base-Backbone interact. energy: -0.135
local terms energy: -286.370459
where:
bonds (distance) C4'-P energy: -53.819
bonds (distance) P-C4' energy: -54.420
flat angles C4'-P-C4' energy: -56.618
flat angles P-C4'-P energy: -44.627
tors. eta vs tors. theta energy: -76.886
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: 4
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -888.981575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.981575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.694306 (E_RNA)
where:
Base-Base interactions energy: -622.733
where: short stacking energy: -254.873
Base-Backbone interact. energy: -0.418
local terms energy: -266.544025
where:
bonds (distance) C4'-P energy: -47.966
bonds (distance) P-C4' energy: -51.334
flat angles C4'-P-C4' energy: -50.932
flat angles P-C4'-P energy: -42.266
tors. eta vs tors. theta energy: -74.046
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: 1
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -864.088202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.088202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.152513 (E_RNA)
where:
Base-Base interactions energy: -609.465
where: short stacking energy: -252.678
Base-Backbone interact. energy: -0.419
local terms energy: -255.268936
where:
bonds (distance) C4'-P energy: -44.623
bonds (distance) P-C4' energy: -52.819
flat angles C4'-P-C4' energy: -54.109
flat angles P-C4'-P energy: -32.072
tors. eta vs tors. theta energy: -71.646
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: 5, replica: 6
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -833.826982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.826982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.055026 (E_RNA)
where:
Base-Base interactions energy: -596.428
where: short stacking energy: -227.048
Base-Backbone interact. energy: 0.893
local terms energy: -238.520177
where:
bonds (distance) C4'-P energy: -40.384
bonds (distance) P-C4' energy: -46.282
flat angles C4'-P-C4' energy: -57.588
flat angles P-C4'-P energy: -31.244
tors. eta vs tors. theta energy: -63.022
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -827.626818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.626818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.089796 (E_RNA)
where:
Base-Base interactions energy: -595.421
where: short stacking energy: -247.215
Base-Backbone interact. energy: -0.703
local terms energy: -231.965490
where:
bonds (distance) C4'-P energy: -41.677
bonds (distance) P-C4' energy: -46.614
flat angles C4'-P-C4' energy: -50.579
flat angles P-C4'-P energy: -27.370
tors. eta vs tors. theta energy: -65.726
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -779.512230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.512230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.865329 (E_RNA)
where:
Base-Base interactions energy: -532.193
where: short stacking energy: -220.777
Base-Backbone interact. energy: -0.384
local terms energy: -249.289233
where:
bonds (distance) C4'-P energy: -51.151
bonds (distance) P-C4' energy: -55.655
flat angles C4'-P-C4' energy: -48.388
flat angles P-C4'-P energy: -34.695
tors. eta vs tors. theta energy: -59.399
Dist. restrs. and SS energy: 2.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -726.843645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.843645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.320729 (E_RNA)
where:
Base-Base interactions energy: -515.738
where: short stacking energy: -211.642
Base-Backbone interact. energy: -1.123
local terms energy: -213.459412
where:
bonds (distance) C4'-P energy: -43.521
bonds (distance) P-C4' energy: -47.064
flat angles C4'-P-C4' energy: -44.420
flat angles P-C4'-P energy: -31.026
tors. eta vs tors. theta energy: -47.428
Dist. restrs. and SS energy: 3.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -707.641749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.641749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.168215 (E_RNA)
where:
Base-Base interactions energy: -500.285
where: short stacking energy: -183.414
Base-Backbone interact. energy: -0.773
local terms energy: -207.110129
where:
bonds (distance) C4'-P energy: -42.989
bonds (distance) P-C4' energy: -35.601
flat angles C4'-P-C4' energy: -49.157
flat angles P-C4'-P energy: -30.305
tors. eta vs tors. theta energy: -49.059
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -688.518511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.518511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.282331 (E_RNA)
where:
Base-Base interactions energy: -497.708
where: short stacking energy: -213.548
Base-Backbone interact. energy: -0.555
local terms energy: -194.019314
where:
bonds (distance) C4'-P energy: -32.893
bonds (distance) P-C4' energy: -50.145
flat angles C4'-P-C4' energy: -39.451
flat angles P-C4'-P energy: -19.319
tors. eta vs tors. theta energy: -52.211
Dist. restrs. and SS energy: 3.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -915.796671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.796671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.637375 (E_RNA)
where:
Base-Base interactions energy: -635.777
where: short stacking energy: -254.419
Base-Backbone interact. energy: -0.504
local terms energy: -280.356457
where:
bonds (distance) C4'-P energy: -54.806
bonds (distance) P-C4' energy: -54.300
flat angles C4'-P-C4' energy: -52.647
flat angles P-C4'-P energy: -42.970
tors. eta vs tors. theta energy: -75.633
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: 4
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -921.539931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.539931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.729087 (E_RNA)
where:
Base-Base interactions energy: -651.172
where: short stacking energy: -266.032
Base-Backbone interact. energy: -0.679
local terms energy: -270.878302
where:
bonds (distance) C4'-P energy: -54.577
bonds (distance) P-C4' energy: -50.873
flat angles C4'-P-C4' energy: -52.267
flat angles P-C4'-P energy: -32.756
tors. eta vs tors. theta energy: -80.405
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: 3, replica: 8
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -885.774291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.774291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.634693 (E_RNA)
where:
Base-Base interactions energy: -629.260
where: short stacking energy: -257.992
Base-Backbone interact. energy: -0.020
local terms energy: -257.354470
where:
bonds (distance) C4'-P energy: -38.705
bonds (distance) P-C4' energy: -58.242
flat angles C4'-P-C4' energy: -52.602
flat angles P-C4'-P energy: -36.468
tors. eta vs tors. theta energy: -71.337
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -860.676223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.676223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.642162 (E_RNA)
where:
Base-Base interactions energy: -624.618
where: short stacking energy: -238.976
Base-Backbone interact. energy: 1.949
local terms energy: -238.973236
where:
bonds (distance) C4'-P energy: -31.022
bonds (distance) P-C4' energy: -48.635
flat angles C4'-P-C4' energy: -60.384
flat angles P-C4'-P energy: -46.854
tors. eta vs tors. theta energy: -52.078
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: 1
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -847.715739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.715739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.674175 (E_RNA)
where:
Base-Base interactions energy: -598.041
where: short stacking energy: -252.489
Base-Backbone interact. energy: -0.493
local terms energy: -250.140276
where:
bonds (distance) C4'-P energy: -36.980
bonds (distance) P-C4' energy: -52.154
flat angles C4'-P-C4' energy: -50.783
flat angles P-C4'-P energy: -40.265
tors. eta vs tors. theta energy: -69.958
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: 5
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -831.322811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.322811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.913972 (E_RNA)
where:
Base-Base interactions energy: -591.142
where: short stacking energy: -239.922
Base-Backbone interact. energy: 0.261
local terms energy: -241.032928
where:
bonds (distance) C4'-P energy: -41.775
bonds (distance) P-C4' energy: -35.316
flat angles C4'-P-C4' energy: -54.812
flat angles P-C4'-P energy: -33.288
tors. eta vs tors. theta energy: -75.842
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: 7, replica: 3
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -787.723017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.723017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.902081 (E_RNA)
where:
Base-Base interactions energy: -566.117
where: short stacking energy: -227.104
Base-Backbone interact. energy: -1.486
local terms energy: -220.299057
where:
bonds (distance) C4'-P energy: -44.788
bonds (distance) P-C4' energy: -35.483
flat angles C4'-P-C4' energy: -51.751
flat angles P-C4'-P energy: -27.059
tors. eta vs tors. theta energy: -61.217
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -732.891053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.891053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.998933 (E_RNA)
where:
Base-Base interactions energy: -523.941
where: short stacking energy: -204.967
Base-Backbone interact. energy: 0.989
local terms energy: -211.047327
where:
bonds (distance) C4'-P energy: -36.779
bonds (distance) P-C4' energy: -52.868
flat angles C4'-P-C4' energy: -47.074
flat angles P-C4'-P energy: -15.088
tors. eta vs tors. theta energy: -59.238
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: 2
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -698.371231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.371231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.279905 (E_RNA)
where:
Base-Base interactions energy: -478.475
where: short stacking energy: -186.483
Base-Backbone interact. energy: 1.836
local terms energy: -222.640672
where:
bonds (distance) C4'-P energy: -42.961
bonds (distance) P-C4' energy: -54.979
flat angles C4'-P-C4' energy: -41.267
flat angles P-C4'-P energy: -33.656
tors. eta vs tors. theta energy: -49.778
Dist. restrs. and SS energy: 0.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -682.692178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.692178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.820853 (E_RNA)
where:
Base-Base interactions energy: -492.192
where: short stacking energy: -188.170
Base-Backbone interact. energy: -2.254
local terms energy: -191.375580
where:
bonds (distance) C4'-P energy: -40.862
bonds (distance) P-C4' energy: -36.662
flat angles C4'-P-C4' energy: -34.783
flat angles P-C4'-P energy: -32.597
tors. eta vs tors. theta energy: -46.472
Dist. restrs. and SS energy: 3.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -934.090573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.090573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.719684 (E_RNA)
where:
Base-Base interactions energy: -642.590
where: short stacking energy: -279.058
Base-Backbone interact. energy: -0.622
local terms energy: -291.507783
where:
bonds (distance) C4'-P energy: -53.608
bonds (distance) P-C4' energy: -49.572
flat angles C4'-P-C4' energy: -58.913
flat angles P-C4'-P energy: -46.018
tors. eta vs tors. theta energy: -83.398
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: 9
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -903.306093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.306093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.497454 (E_RNA)
where:
Base-Base interactions energy: -629.176
where: short stacking energy: -257.373
Base-Backbone interact. energy: 0.494
local terms energy: -274.814937
where:
bonds (distance) C4'-P energy: -47.386
bonds (distance) P-C4' energy: -51.097
flat angles C4'-P-C4' energy: -59.393
flat angles P-C4'-P energy: -44.663
tors. eta vs tors. theta energy: -72.276
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -884.174094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.174094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.819901 (E_RNA)
where:
Base-Base interactions energy: -630.617
where: short stacking energy: -268.075
Base-Backbone interact. energy: -2.039
local terms energy: -252.164255
where:
bonds (distance) C4'-P energy: -43.788
bonds (distance) P-C4' energy: -52.234
flat angles C4'-P-C4' energy: -54.596
flat angles P-C4'-P energy: -28.893
tors. eta vs tors. theta energy: -72.653
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: 4, replica: 6
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -883.135974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.135974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.770239 (E_RNA)
where:
Base-Base interactions energy: -614.628
where: short stacking energy: -247.014
Base-Backbone interact. energy: -1.111
local terms energy: -268.030775
where:
bonds (distance) C4'-P energy: -56.208
bonds (distance) P-C4' energy: -43.816
flat angles C4'-P-C4' energy: -55.822
flat angles P-C4'-P energy: -41.924
tors. eta vs tors. theta energy: -70.260
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: 5, replica: 1
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -845.864401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.864401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.560353 (E_RNA)
where:
Base-Base interactions energy: -602.835
where: short stacking energy: -238.592
Base-Backbone interact. energy: -0.714
local terms energy: -243.011066
where:
bonds (distance) C4'-P energy: -40.507
bonds (distance) P-C4' energy: -45.508
flat angles C4'-P-C4' energy: -57.065
flat angles P-C4'-P energy: -28.333
tors. eta vs tors. theta energy: -71.598
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: 6, replica: 5
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -837.516646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.516646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.619270 (E_RNA)
where:
Base-Base interactions energy: -601.214
where: short stacking energy: -261.611
Base-Backbone interact. energy: -0.208
local terms energy: -238.197320
where:
bonds (distance) C4'-P energy: -39.395
bonds (distance) P-C4' energy: -41.794
flat angles C4'-P-C4' energy: -56.946
flat angles P-C4'-P energy: -32.430
tors. eta vs tors. theta energy: -67.633
Dist. restrs. and SS energy: 2.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -774.728804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.728804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.461475 (E_RNA)
where:
Base-Base interactions energy: -551.423
where: short stacking energy: -232.536
Base-Backbone interact. energy: -0.804
local terms energy: -224.234266
where:
bonds (distance) C4'-P energy: -45.312
bonds (distance) P-C4' energy: -46.012
flat angles C4'-P-C4' energy: -37.448
flat angles P-C4'-P energy: -32.136
tors. eta vs tors. theta energy: -63.325
Dist. restrs. and SS energy: 1.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -712.821316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.821316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.228502 (E_RNA)
where:
Base-Base interactions energy: -495.289
where: short stacking energy: -201.193
Base-Backbone interact. energy: -1.643
local terms energy: -222.296986
where:
bonds (distance) C4'-P energy: -45.540
bonds (distance) P-C4' energy: -42.833
flat angles C4'-P-C4' energy: -48.259
flat angles P-C4'-P energy: -31.289
tors. eta vs tors. theta energy: -54.376
Dist. restrs. and SS energy: 6.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -744.426124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.426124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.376784 (E_RNA)
where:
Base-Base interactions energy: -530.933
where: short stacking energy: -211.105
Base-Backbone interact. energy: -0.949
local terms energy: -213.495272
where:
bonds (distance) C4'-P energy: -40.047
bonds (distance) P-C4' energy: -36.439
flat angles C4'-P-C4' energy: -43.634
flat angles P-C4'-P energy: -35.798
tors. eta vs tors. theta energy: -57.577
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: 10, replica: 10
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -632.016734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.016734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.551175 (E_RNA)
where:
Base-Base interactions energy: -444.564
where: short stacking energy: -172.366
Base-Backbone interact. energy: 0.983
local terms energy: -192.970111
where:
bonds (distance) C4'-P energy: -31.717
bonds (distance) P-C4' energy: -47.613
flat angles C4'-P-C4' energy: -48.312
flat angles P-C4'-P energy: -33.647
tors. eta vs tors. theta energy: -31.681
Dist. restrs. and SS energy: 4.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -933.605247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.605247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.390598 (E_RNA)
where:
Base-Base interactions energy: -657.563
where: short stacking energy: -285.752
Base-Backbone interact. energy: 0.313
local terms energy: -277.139781
where:
bonds (distance) C4'-P energy: -50.594
bonds (distance) P-C4' energy: -48.561
flat angles C4'-P-C4' energy: -56.709
flat angles P-C4'-P energy: -37.310
tors. eta vs tors. theta energy: -83.966
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: 2, replica: 9
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -898.388191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.388191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.007476 (E_RNA)
where:
Base-Base interactions energy: -618.022
where: short stacking energy: -252.964
Base-Backbone interact. energy: -0.674
local terms energy: -280.310868
where:
bonds (distance) C4'-P energy: -53.904
bonds (distance) P-C4' energy: -56.297
flat angles C4'-P-C4' energy: -55.890
flat angles P-C4'-P energy: -42.756
tors. eta vs tors. theta energy: -71.463
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: 3, replica: 8
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -879.960729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.960729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.914533 (E_RNA)
where:
Base-Base interactions energy: -619.250
where: short stacking energy: -262.559
Base-Backbone interact. energy: -0.299
local terms energy: -261.364964
where:
bonds (distance) C4'-P energy: -41.786
bonds (distance) P-C4' energy: -49.007
flat angles C4'-P-C4' energy: -55.768
flat angles P-C4'-P energy: -43.118
tors. eta vs tors. theta energy: -71.687
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: 1
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -868.232618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.232618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.667053 (E_RNA)
where:
Base-Base interactions energy: -612.482
where: short stacking energy: -262.602
Base-Backbone interact. energy: -1.238
local terms energy: -254.946910
where:
bonds (distance) C4'-P energy: -41.941
bonds (distance) P-C4' energy: -45.130
flat angles C4'-P-C4' energy: -54.079
flat angles P-C4'-P energy: -38.014
tors. eta vs tors. theta energy: -75.781
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -860.460755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.460755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.198000 (E_RNA)
where:
Base-Base interactions energy: -608.382
where: short stacking energy: -250.592
Base-Backbone interact. energy: 1.522
local terms energy: -254.338652
where:
bonds (distance) C4'-P energy: -45.991
bonds (distance) P-C4' energy: -42.981
flat angles C4'-P-C4' energy: -50.830
flat angles P-C4'-P energy: -43.896
tors. eta vs tors. theta energy: -70.641
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: 6, replica: 3
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -831.347432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.347432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.050596 (E_RNA)
where:
Base-Base interactions energy: -579.431
where: short stacking energy: -237.399
Base-Backbone interact. energy: 0.741
local terms energy: -253.360260
where:
bonds (distance) C4'-P energy: -43.678
bonds (distance) P-C4' energy: -53.356
flat angles C4'-P-C4' energy: -57.287
flat angles P-C4'-P energy: -31.634
tors. eta vs tors. theta energy: -67.406
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: 7, replica: 5
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -810.448394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.448394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.300784 (E_RNA)
where:
Base-Base interactions energy: -565.178
where: short stacking energy: -240.696
Base-Backbone interact. energy: -0.851
local terms energy: -246.271448
where:
bonds (distance) C4'-P energy: -47.817
bonds (distance) P-C4' energy: -43.583
flat angles C4'-P-C4' energy: -53.108
flat angles P-C4'-P energy: -31.090
tors. eta vs tors. theta energy: -70.674
Dist. restrs. and SS energy: 1.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -730.391577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.391577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.379919 (E_RNA)
where:
Base-Base interactions energy: -517.862
where: short stacking energy: -198.119
Base-Backbone interact. energy: -0.156
local terms energy: -214.361240
where:
bonds (distance) C4'-P energy: -39.926
bonds (distance) P-C4' energy: -48.568
flat angles C4'-P-C4' energy: -33.609
flat angles P-C4'-P energy: -42.667
tors. eta vs tors. theta energy: -49.591
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: 9, replica: 2
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -737.909023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.909023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.634209 (E_RNA)
where:
Base-Base interactions energy: -520.835
where: short stacking energy: -221.032
Base-Backbone interact. energy: 1.934
local terms energy: -220.733767
where:
bonds (distance) C4'-P energy: -40.676
bonds (distance) P-C4' energy: -39.622
flat angles C4'-P-C4' energy: -42.564
flat angles P-C4'-P energy: -38.949
tors. eta vs tors. theta energy: -58.923
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: 10, replica: 10
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -650.932931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.932931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.491298 (E_RNA)
where:
Base-Base interactions energy: -483.804
where: short stacking energy: -182.573
Base-Backbone interact. energy: -0.321
local terms energy: -167.365761
where:
bonds (distance) C4'-P energy: -36.934
bonds (distance) P-C4' energy: -28.789
flat angles C4'-P-C4' energy: -34.287
flat angles P-C4'-P energy: -26.181
tors. eta vs tors. theta energy: -41.176
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: 1, replica: 4
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -933.238201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.238201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.078788 (E_RNA)
where:
Base-Base interactions energy: -646.819
where: short stacking energy: -278.932
Base-Backbone interact. energy: 0.645
local terms energy: -287.905085
where:
bonds (distance) C4'-P energy: -57.296
bonds (distance) P-C4' energy: -53.343
flat angles C4'-P-C4' energy: -61.143
flat angles P-C4'-P energy: -38.331
tors. eta vs tors. theta energy: -77.792
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: 9
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -910.693198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.693198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.325571 (E_RNA)
where:
Base-Base interactions energy: -640.791
where: short stacking energy: -269.648
Base-Backbone interact. energy: -0.138
local terms energy: -270.397253
where:
bonds (distance) C4'-P energy: -39.116
bonds (distance) P-C4' energy: -57.284
flat angles C4'-P-C4' energy: -54.601
flat angles P-C4'-P energy: -43.739
tors. eta vs tors. theta energy: -75.658
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: 3, replica: 1
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -902.203225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.203225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.695251 (E_RNA)
where:
Base-Base interactions energy: -628.103
where: short stacking energy: -246.744
Base-Backbone interact. energy: -1.348
local terms energy: -273.244512
where:
bonds (distance) C4'-P energy: -49.148
bonds (distance) P-C4' energy: -50.869
flat angles C4'-P-C4' energy: -57.272
flat angles P-C4'-P energy: -41.257
tors. eta vs tors. theta energy: -74.699
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: 4, replica: 8
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -856.531310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.531310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.957931 (E_RNA)
where:
Base-Base interactions energy: -578.324
where: short stacking energy: -251.786
Base-Backbone interact. energy: -1.371
local terms energy: -277.262625
where:
bonds (distance) C4'-P energy: -54.876
bonds (distance) P-C4' energy: -57.185
flat angles C4'-P-C4' energy: -58.653
flat angles P-C4'-P energy: -38.512
tors. eta vs tors. theta energy: -68.036
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -799.539977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.539977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.039836 (E_RNA)
where:
Base-Base interactions energy: -568.692
where: short stacking energy: -243.271
Base-Backbone interact. energy: -1.738
local terms energy: -231.610452
where:
bonds (distance) C4'-P energy: -37.571
bonds (distance) P-C4' energy: -38.333
flat angles C4'-P-C4' energy: -55.033
flat angles P-C4'-P energy: -37.818
tors. eta vs tors. theta energy: -62.856
Dist. restrs. and SS energy: 2.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -799.716384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.716384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.959533 (E_RNA)
where:
Base-Base interactions energy: -571.448
where: short stacking energy: -237.168
Base-Backbone interact. energy: -0.926
local terms energy: -227.585651
where:
bonds (distance) C4'-P energy: -36.874
bonds (distance) P-C4' energy: -43.929
flat angles C4'-P-C4' energy: -47.241
flat angles P-C4'-P energy: -37.941
tors. eta vs tors. theta energy: -61.601
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -797.238188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.238188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.327132 (E_RNA)
where:
Base-Base interactions energy: -562.575
where: short stacking energy: -215.567
Base-Backbone interact. energy: -0.774
local terms energy: -234.978463
where:
bonds (distance) C4'-P energy: -38.550
bonds (distance) P-C4' energy: -51.121
flat angles C4'-P-C4' energy: -49.535
flat angles P-C4'-P energy: -33.038
tors. eta vs tors. theta energy: -62.735
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: 7
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -724.001931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.001931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.318301 (E_RNA)
where:
Base-Base interactions energy: -507.697
where: short stacking energy: -198.545
Base-Backbone interact. energy: -0.118
local terms energy: -217.502757
where:
bonds (distance) C4'-P energy: -48.441
bonds (distance) P-C4' energy: -40.347
flat angles C4'-P-C4' energy: -42.412
flat angles P-C4'-P energy: -29.204
tors. eta vs tors. theta energy: -57.100
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: 9, replica: 2
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -747.560467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.560467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.663139 (E_RNA)
where:
Base-Base interactions energy: -531.605
where: short stacking energy: -224.949
Base-Backbone interact. energy: -0.249
local terms energy: -217.809868
where:
bonds (distance) C4'-P energy: -41.453
bonds (distance) P-C4' energy: -42.243
flat angles C4'-P-C4' energy: -43.365
flat angles P-C4'-P energy: -26.004
tors. eta vs tors. theta energy: -64.745
Dist. restrs. and SS energy: 2.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -681.236712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.236712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.537744 (E_RNA)
where:
Base-Base interactions energy: -466.780
where: short stacking energy: -200.669
Base-Backbone interact. energy: -0.469
local terms energy: -216.288579
where:
bonds (distance) C4'-P energy: -45.447
bonds (distance) P-C4' energy: -41.014
flat angles C4'-P-C4' energy: -46.049
flat angles P-C4'-P energy: -36.033
tors. eta vs tors. theta energy: -47.746
Dist. restrs. and SS energy: 2.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -932.716308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.716308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.285794 (E_RNA)
where:
Base-Base interactions energy: -652.120
where: short stacking energy: -272.641
Base-Backbone interact. energy: -0.476
local terms energy: -280.690452
where:
bonds (distance) C4'-P energy: -50.728
bonds (distance) P-C4' energy: -52.147
flat angles C4'-P-C4' energy: -60.554
flat angles P-C4'-P energy: -37.085
tors. eta vs tors. theta energy: -80.176
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -893.449544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.449544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.648939 (E_RNA)
where:
Base-Base interactions energy: -634.286
where: short stacking energy: -253.847
Base-Backbone interact. energy: -0.268
local terms energy: -260.095212
where:
bonds (distance) C4'-P energy: -50.858
bonds (distance) P-C4' energy: -48.274
flat angles C4'-P-C4' energy: -50.268
flat angles P-C4'-P energy: -41.963
tors. eta vs tors. theta energy: -68.733
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: 3, replica: 1
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -896.865261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.865261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.278294 (E_RNA)
where:
Base-Base interactions energy: -627.837
where: short stacking energy: -254.131
Base-Backbone interact. energy: -0.425
local terms energy: -269.016534
where:
bonds (distance) C4'-P energy: -52.842
bonds (distance) P-C4' energy: -54.492
flat angles C4'-P-C4' energy: -54.830
flat angles P-C4'-P energy: -32.244
tors. eta vs tors. theta energy: -74.609
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -865.024972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.024972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.237678 (E_RNA)
where:
Base-Base interactions energy: -605.324
where: short stacking energy: -258.778
Base-Backbone interact. energy: -0.993
local terms energy: -258.920702
where:
bonds (distance) C4'-P energy: -46.411
bonds (distance) P-C4' energy: -50.339
flat angles C4'-P-C4' energy: -49.642
flat angles P-C4'-P energy: -38.413
tors. eta vs tors. theta energy: -74.115
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -830.262090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.262090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.395091 (E_RNA)
where:
Base-Base interactions energy: -578.046
where: short stacking energy: -243.346
Base-Backbone interact. energy: -0.256
local terms energy: -253.093060
where:
bonds (distance) C4'-P energy: -54.968
bonds (distance) P-C4' energy: -42.174
flat angles C4'-P-C4' energy: -46.298
flat angles P-C4'-P energy: -35.540
tors. eta vs tors. theta energy: -74.112
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: 6
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -817.484196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.484196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.866565 (E_RNA)
where:
Base-Base interactions energy: -573.234
where: short stacking energy: -243.034
Base-Backbone interact. energy: -0.459
local terms energy: -244.173326
where:
bonds (distance) C4'-P energy: -48.228
bonds (distance) P-C4' energy: -43.096
flat angles C4'-P-C4' energy: -47.982
flat angles P-C4'-P energy: -37.800
tors. eta vs tors. theta energy: -67.067
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -768.967105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.967105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.518788 (E_RNA)
where:
Base-Base interactions energy: -537.434
where: short stacking energy: -219.057
Base-Backbone interact. energy: -0.754
local terms energy: -233.329998
where:
bonds (distance) C4'-P energy: -47.619
bonds (distance) P-C4' energy: -38.335
flat angles C4'-P-C4' energy: -51.466
flat angles P-C4'-P energy: -34.320
tors. eta vs tors. theta energy: -61.590
Dist. restrs. and SS energy: 2.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -758.657740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.657740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.508127 (E_RNA)
where:
Base-Base interactions energy: -530.414
where: short stacking energy: -214.716
Base-Backbone interact. energy: -1.217
local terms energy: -231.877475
where:
bonds (distance) C4'-P energy: -49.572
bonds (distance) P-C4' energy: -48.430
flat angles C4'-P-C4' energy: -54.388
flat angles P-C4'-P energy: -24.428
tors. eta vs tors. theta energy: -55.059
Dist. restrs. and SS energy: 4.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -741.041636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.041636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.690253 (E_RNA)
where:
Base-Base interactions energy: -528.298
where: short stacking energy: -205.974
Base-Backbone interact. energy: 1.394
local terms energy: -214.786747
where:
bonds (distance) C4'-P energy: -32.744
bonds (distance) P-C4' energy: -45.527
flat angles C4'-P-C4' energy: -43.934
flat angles P-C4'-P energy: -33.635
tors. eta vs tors. theta energy: -58.945
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: 10, replica: 10
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -714.298505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.298505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.287038 (E_RNA)
where:
Base-Base interactions energy: -498.197
where: short stacking energy: -202.745
Base-Backbone interact. energy: -1.897
local terms energy: -215.192514
where:
bonds (distance) C4'-P energy: -47.445
bonds (distance) P-C4' energy: -44.285
flat angles C4'-P-C4' energy: -45.409
flat angles P-C4'-P energy: -30.192
tors. eta vs tors. theta energy: -47.861
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: 1, replica: 4
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -928.099121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.099121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.460296 (E_RNA)
where:
Base-Base interactions energy: -644.915
where: short stacking energy: -277.611
Base-Backbone interact. energy: 1.296
local terms energy: -284.841924
where:
bonds (distance) C4'-P energy: -54.545
bonds (distance) P-C4' energy: -54.878
flat angles C4'-P-C4' energy: -60.349
flat angles P-C4'-P energy: -37.781
tors. eta vs tors. theta energy: -77.289
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -906.966159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.966159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.223535 (E_RNA)
where:
Base-Base interactions energy: -628.842
where: short stacking energy: -260.586
Base-Backbone interact. energy: 0.067
local terms energy: -278.448694
where:
bonds (distance) C4'-P energy: -53.600
bonds (distance) P-C4' energy: -45.066
flat angles C4'-P-C4' energy: -59.515
flat angles P-C4'-P energy: -42.839
tors. eta vs tors. theta energy: -77.429
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -877.393230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.393230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.088644 (E_RNA)
where:
Base-Base interactions energy: -612.560
where: short stacking energy: -257.463
Base-Backbone interact. energy: -0.760
local terms energy: -264.767752
where:
bonds (distance) C4'-P energy: -45.172
bonds (distance) P-C4' energy: -52.395
flat angles C4'-P-C4' energy: -58.290
flat angles P-C4'-P energy: -34.464
tors. eta vs tors. theta energy: -74.447
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: 1
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -876.956332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.956332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.253895 (E_RNA)
where:
Base-Base interactions energy: -621.885
where: short stacking energy: -273.995
Base-Backbone interact. energy: -1.256
local terms energy: -255.113085
where:
bonds (distance) C4'-P energy: -49.297
bonds (distance) P-C4' energy: -43.807
flat angles C4'-P-C4' energy: -53.436
flat angles P-C4'-P energy: -35.561
tors. eta vs tors. theta energy: -73.012
Dist. restrs. and SS energy: 1.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -821.033647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.033647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.809940 (E_RNA)
where:
Base-Base interactions energy: -594.708
where: short stacking energy: -252.745
Base-Backbone interact. energy: -1.581
local terms energy: -225.521588
where:
bonds (distance) C4'-P energy: -36.143
bonds (distance) P-C4' energy: -41.586
flat angles C4'-P-C4' energy: -52.530
flat angles P-C4'-P energy: -32.588
tors. eta vs tors. theta energy: -62.674
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -814.625303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.625303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.785735 (E_RNA)
where:
Base-Base interactions energy: -571.847
where: short stacking energy: -226.907
Base-Backbone interact. energy: -0.699
local terms energy: -243.240591
where:
bonds (distance) C4'-P energy: -45.223
bonds (distance) P-C4' energy: -45.180
flat angles C4'-P-C4' energy: -50.660
flat angles P-C4'-P energy: -31.403
tors. eta vs tors. theta energy: -70.774
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: 7, replica: 5
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -816.319165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.319165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.047200 (E_RNA)
where:
Base-Base interactions energy: -575.165
where: short stacking energy: -226.621
Base-Backbone interact. energy: -0.805
local terms energy: -241.077050
where:
bonds (distance) C4'-P energy: -36.259
bonds (distance) P-C4' energy: -49.977
flat angles C4'-P-C4' energy: -45.832
flat angles P-C4'-P energy: -42.237
tors. eta vs tors. theta energy: -66.772
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -765.411548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.411548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.319236 (E_RNA)
where:
Base-Base interactions energy: -543.282
where: short stacking energy: -225.271
Base-Backbone interact. energy: 2.267
local terms energy: -228.304157
where:
bonds (distance) C4'-P energy: -41.668
bonds (distance) P-C4' energy: -50.861
flat angles C4'-P-C4' energy: -44.964
flat angles P-C4'-P energy: -30.065
tors. eta vs tors. theta energy: -60.745
Dist. restrs. and SS energy: 3.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -714.018002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.018002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.428624 (E_RNA)
where:
Base-Base interactions energy: -511.952
where: short stacking energy: -215.792
Base-Backbone interact. energy: 1.724
local terms energy: -205.200673
where:
bonds (distance) C4'-P energy: -37.817
bonds (distance) P-C4' energy: -41.849
flat angles C4'-P-C4' energy: -43.012
flat angles P-C4'-P energy: -26.701
tors. eta vs tors. theta energy: -55.823
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: 10, replica: 10
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -705.296914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.296914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.783244 (E_RNA)
where:
Base-Base interactions energy: -500.240
where: short stacking energy: -193.133
Base-Backbone interact. energy: -1.412
local terms energy: -206.131178
where:
bonds (distance) C4'-P energy: -37.772
bonds (distance) P-C4' energy: -44.377
flat angles C4'-P-C4' energy: -51.766
flat angles P-C4'-P energy: -23.406
tors. eta vs tors. theta energy: -48.810
Dist. restrs. and SS energy: 2.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -920.751298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.751298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.144580 (E_RNA)
where:
Base-Base interactions energy: -648.040
where: short stacking energy: -279.606
Base-Backbone interact. energy: -1.024
local terms energy: -272.080706
where:
bonds (distance) C4'-P energy: -45.826
bonds (distance) P-C4' energy: -47.900
flat angles C4'-P-C4' energy: -59.722
flat angles P-C4'-P energy: -42.277
tors. eta vs tors. theta energy: -76.356
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -902.143964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.143964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.289132 (E_RNA)
where:
Base-Base interactions energy: -634.722
where: short stacking energy: -266.334
Base-Backbone interact. energy: -1.052
local terms energy: -266.515069
where:
bonds (distance) C4'-P energy: -48.392
bonds (distance) P-C4' energy: -47.708
flat angles C4'-P-C4' energy: -59.951
flat angles P-C4'-P energy: -31.108
tors. eta vs tors. theta energy: -79.357
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -884.925922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.925922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.203370 (E_RNA)
where:
Base-Base interactions energy: -628.063
where: short stacking energy: -257.147
Base-Backbone interact. energy: -2.276
local terms energy: -254.863889
where:
bonds (distance) C4'-P energy: -52.151
bonds (distance) P-C4' energy: -46.578
flat angles C4'-P-C4' energy: -56.266
flat angles P-C4'-P energy: -33.040
tors. eta vs tors. theta energy: -66.830
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: 4, replica: 1
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -861.399194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.399194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.774791 (E_RNA)
where:
Base-Base interactions energy: -622.907
where: short stacking energy: -265.837
Base-Backbone interact. energy: -0.607
local terms energy: -238.260910
where:
bonds (distance) C4'-P energy: -53.442
bonds (distance) P-C4' energy: -38.263
flat angles C4'-P-C4' energy: -44.991
flat angles P-C4'-P energy: -27.517
tors. eta vs tors. theta energy: -74.048
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: 5, replica: 6
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -850.363281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.363281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.866379 (E_RNA)
where:
Base-Base interactions energy: -597.272
where: short stacking energy: -237.156
Base-Backbone interact. energy: -1.122
local terms energy: -253.471475
where:
bonds (distance) C4'-P energy: -39.888
bonds (distance) P-C4' energy: -52.511
flat angles C4'-P-C4' energy: -57.813
flat angles P-C4'-P energy: -39.416
tors. eta vs tors. theta energy: -63.844
Dist. restrs. and SS energy: 1.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -816.571257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.571257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.418535 (E_RNA)
where:
Base-Base interactions energy: -581.025
where: short stacking energy: -249.620
Base-Backbone interact. energy: -0.033
local terms energy: -238.360851
where:
bonds (distance) C4'-P energy: -41.951
bonds (distance) P-C4' energy: -41.017
flat angles C4'-P-C4' energy: -49.536
flat angles P-C4'-P energy: -23.801
tors. eta vs tors. theta energy: -82.056
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: 7, replica: 3
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -789.290438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.290438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.700751 (E_RNA)
where:
Base-Base interactions energy: -556.169
where: short stacking energy: -228.793
Base-Backbone interact. energy: 0.346
local terms energy: -233.877315
where:
bonds (distance) C4'-P energy: -45.054
bonds (distance) P-C4' energy: -49.560
flat angles C4'-P-C4' energy: -45.579
flat angles P-C4'-P energy: -30.179
tors. eta vs tors. theta energy: -63.505
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: 8, replica: 2
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -764.402562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.402562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.735242 (E_RNA)
where:
Base-Base interactions energy: -539.066
where: short stacking energy: -217.754
Base-Backbone interact. energy: -1.518
local terms energy: -226.150809
where:
bonds (distance) C4'-P energy: -40.427
bonds (distance) P-C4' energy: -45.427
flat angles C4'-P-C4' energy: -53.403
flat angles P-C4'-P energy: -28.747
tors. eta vs tors. theta energy: -58.147
Dist. restrs. and SS energy: 2.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -715.329423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.329423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.572331 (E_RNA)
where:
Base-Base interactions energy: -490.963
where: short stacking energy: -191.805
Base-Backbone interact. energy: -0.366
local terms energy: -224.243635
where:
bonds (distance) C4'-P energy: -42.654
bonds (distance) P-C4' energy: -47.033
flat angles C4'-P-C4' energy: -45.403
flat angles P-C4'-P energy: -32.670
tors. eta vs tors. theta energy: -56.484
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -674.249310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.249310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.350448 (E_RNA)
where:
Base-Base interactions energy: -467.368
where: short stacking energy: -189.461
Base-Backbone interact. energy: -0.758
local terms energy: -208.225042
where:
bonds (distance) C4'-P energy: -43.817
bonds (distance) P-C4' energy: -37.703
flat angles C4'-P-C4' energy: -44.876
flat angles P-C4'-P energy: -28.218
tors. eta vs tors. theta energy: -53.611
Dist. restrs. and SS energy: 2.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -920.271855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.271855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.347745 (E_RNA)
where:
Base-Base interactions energy: -634.658
where: short stacking energy: -261.404
Base-Backbone interact. energy: -1.053
local terms energy: -284.636738
where:
bonds (distance) C4'-P energy: -49.393
bonds (distance) P-C4' energy: -56.455
flat angles C4'-P-C4' energy: -61.603
flat angles P-C4'-P energy: -41.201
tors. eta vs tors. theta energy: -75.985
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -909.820494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.820494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.588845 (E_RNA)
where:
Base-Base interactions energy: -636.841
where: short stacking energy: -268.980
Base-Backbone interact. energy: -0.303
local terms energy: -273.444595
where:
bonds (distance) C4'-P energy: -49.753
bonds (distance) P-C4' energy: -57.882
flat angles C4'-P-C4' energy: -61.009
flat angles P-C4'-P energy: -29.307
tors. eta vs tors. theta energy: -75.494
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -879.216195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.216195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.470316 (E_RNA)
where:
Base-Base interactions energy: -616.936
where: short stacking energy: -265.321
Base-Backbone interact. energy: -0.263
local terms energy: -263.271326
where:
bonds (distance) C4'-P energy: -56.232
bonds (distance) P-C4' energy: -48.022
flat angles C4'-P-C4' energy: -55.305
flat angles P-C4'-P energy: -34.866
tors. eta vs tors. theta energy: -68.847
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: 4, replica: 1
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -870.418110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.418110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.684270 (E_RNA)
where:
Base-Base interactions energy: -620.854
where: short stacking energy: -255.457
Base-Backbone interact. energy: -0.520
local terms energy: -249.310533
where:
bonds (distance) C4'-P energy: -49.559
bonds (distance) P-C4' energy: -49.610
flat angles C4'-P-C4' energy: -50.768
flat angles P-C4'-P energy: -35.385
tors. eta vs tors. theta energy: -63.988
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -850.056823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.056823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.873448 (E_RNA)
where:
Base-Base interactions energy: -594.068
where: short stacking energy: -244.646
Base-Backbone interact. energy: -1.806
local terms energy: -254.999891
where:
bonds (distance) C4'-P energy: -36.499
bonds (distance) P-C4' energy: -47.297
flat angles C4'-P-C4' energy: -62.787
flat angles P-C4'-P energy: -32.476
tors. eta vs tors. theta energy: -75.942
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: 6
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -819.000918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.000918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.141330 (E_RNA)
where:
Base-Base interactions energy: -566.792
where: short stacking energy: -226.178
Base-Backbone interact. energy: -0.397
local terms energy: -252.952699
where:
bonds (distance) C4'-P energy: -41.800
bonds (distance) P-C4' energy: -49.913
flat angles C4'-P-C4' energy: -55.010
flat angles P-C4'-P energy: -44.037
tors. eta vs tors. theta energy: -62.193
Dist. restrs. and SS energy: 1.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -781.694693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.694693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.458060 (E_RNA)
where:
Base-Base interactions energy: -557.711
where: short stacking energy: -238.748
Base-Backbone interact. energy: -1.036
local terms energy: -225.710362
where:
bonds (distance) C4'-P energy: -46.314
bonds (distance) P-C4' energy: -42.274
flat angles C4'-P-C4' energy: -47.774
flat angles P-C4'-P energy: -23.192
tors. eta vs tors. theta energy: -66.156
Dist. restrs. and SS energy: 2.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -763.752188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.752188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.655489 (E_RNA)
where:
Base-Base interactions energy: -545.359
where: short stacking energy: -216.839
Base-Backbone interact. energy: -0.343
local terms energy: -218.952638
where:
bonds (distance) C4'-P energy: -36.648
bonds (distance) P-C4' energy: -45.981
flat angles C4'-P-C4' energy: -42.672
flat angles P-C4'-P energy: -31.498
tors. eta vs tors. theta energy: -62.154
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: 9, replica: 10
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -708.169289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.169289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.248172 (E_RNA)
where:
Base-Base interactions energy: -499.132
where: short stacking energy: -197.952
Base-Backbone interact. energy: -1.625
local terms energy: -208.490990
where:
bonds (distance) C4'-P energy: -23.488
bonds (distance) P-C4' energy: -50.366
flat angles C4'-P-C4' energy: -49.591
flat angles P-C4'-P energy: -32.011
tors. eta vs tors. theta energy: -53.035
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: 10, replica: 7
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -709.408869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.408869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.163904 (E_RNA)
where:
Base-Base interactions energy: -503.601
where: short stacking energy: -183.913
Base-Backbone interact. energy: -0.498
local terms energy: -206.064806
where:
bonds (distance) C4'-P energy: -43.642
bonds (distance) P-C4' energy: -47.735
flat angles C4'-P-C4' energy: -36.512
flat angles P-C4'-P energy: -18.923
tors. eta vs tors. theta energy: -59.253
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: 1, replica: 4
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -943.201309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.201309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.856950 (E_RNA)
where:
Base-Base interactions energy: -654.187
where: short stacking energy: -287.233
Base-Backbone interact. energy: -2.066
local terms energy: -287.604510
where:
bonds (distance) C4'-P energy: -49.424
bonds (distance) P-C4' energy: -55.615
flat angles C4'-P-C4' energy: -59.147
flat angles P-C4'-P energy: -44.604
tors. eta vs tors. theta energy: -78.815
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: 2, replica: 8
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -907.673726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.673726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.178471 (E_RNA)
where:
Base-Base interactions energy: -630.102
where: short stacking energy: -261.996
Base-Backbone interact. energy: -1.102
local terms energy: -276.974679
where:
bonds (distance) C4'-P energy: -53.230
bonds (distance) P-C4' energy: -55.147
flat angles C4'-P-C4' energy: -59.918
flat angles P-C4'-P energy: -33.243
tors. eta vs tors. theta energy: -75.436
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: 9
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -884.183962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.183962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.600456 (E_RNA)
where:
Base-Base interactions energy: -617.779
where: short stacking energy: -256.660
Base-Backbone interact. energy: -0.152
local terms energy: -266.669784
where:
bonds (distance) C4'-P energy: -50.907
bonds (distance) P-C4' energy: -45.656
flat angles C4'-P-C4' energy: -60.878
flat angles P-C4'-P energy: -38.649
tors. eta vs tors. theta energy: -70.579
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -882.792419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.792419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.430888 (E_RNA)
where:
Base-Base interactions energy: -619.346
where: short stacking energy: -267.024
Base-Backbone interact. energy: -0.569
local terms energy: -263.515759
where:
bonds (distance) C4'-P energy: -48.617
bonds (distance) P-C4' energy: -43.116
flat angles C4'-P-C4' energy: -54.951
flat angles P-C4'-P energy: -42.238
tors. eta vs tors. theta energy: -74.594
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -844.454791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.454791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.175973 (E_RNA)
where:
Base-Base interactions energy: -594.985
where: short stacking energy: -241.764
Base-Backbone interact. energy: -0.698
local terms energy: -249.492682
where:
bonds (distance) C4'-P energy: -46.612
bonds (distance) P-C4' energy: -49.301
flat angles C4'-P-C4' energy: -51.310
flat angles P-C4'-P energy: -37.344
tors. eta vs tors. theta energy: -64.926
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -827.396285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.396285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.068435 (E_RNA)
where:
Base-Base interactions energy: -589.977
where: short stacking energy: -232.411
Base-Backbone interact. energy: -1.060
local terms energy: -237.031345
where:
bonds (distance) C4'-P energy: -37.818
bonds (distance) P-C4' energy: -47.949
flat angles C4'-P-C4' energy: -52.226
flat angles P-C4'-P energy: -27.918
tors. eta vs tors. theta energy: -71.120
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -757.190861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.190861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.527115 (E_RNA)
where:
Base-Base interactions energy: -529.016
where: short stacking energy: -221.542
Base-Backbone interact. energy: 3.300
local terms energy: -231.811229
where:
bonds (distance) C4'-P energy: -47.843
bonds (distance) P-C4' energy: -37.339
flat angles C4'-P-C4' energy: -49.245
flat angles P-C4'-P energy: -33.252
tors. eta vs tors. theta energy: -64.132
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: 8, replica: 3
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -780.515481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.515481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.338314 (E_RNA)
where:
Base-Base interactions energy: -542.229
where: short stacking energy: -227.464
Base-Backbone interact. energy: -1.154
local terms energy: -237.955531
where:
bonds (distance) C4'-P energy: -41.565
bonds (distance) P-C4' energy: -49.690
flat angles C4'-P-C4' energy: -49.340
flat angles P-C4'-P energy: -34.860
tors. eta vs tors. theta energy: -62.500
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: 10
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -666.805397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.805397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.103495 (E_RNA)
where:
Base-Base interactions energy: -484.507
where: short stacking energy: -188.424
Base-Backbone interact. energy: -0.155
local terms energy: -183.442197
where:
bonds (distance) C4'-P energy: -34.218
bonds (distance) P-C4' energy: -38.130
flat angles C4'-P-C4' energy: -45.643
flat angles P-C4'-P energy: -21.017
tors. eta vs tors. theta energy: -44.434
Dist. restrs. and SS energy: 1.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -693.754886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.754886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.426300 (E_RNA)
where:
Base-Base interactions energy: -496.065
where: short stacking energy: -187.962
Base-Backbone interact. energy: 0.085
local terms energy: -199.446129
where:
bonds (distance) C4'-P energy: -35.262
bonds (distance) P-C4' energy: -31.475
flat angles C4'-P-C4' energy: -50.223
flat angles P-C4'-P energy: -33.680
tors. eta vs tors. theta energy: -48.807
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: 50
Temperature: 0.900000
Total energy: -939.034072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.034072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.193078 (E_RNA)
where:
Base-Base interactions energy: -653.453
where: short stacking energy: -277.753
Base-Backbone interact. energy: -0.435
local terms energy: -285.304375
where:
bonds (distance) C4'-P energy: -54.842
bonds (distance) P-C4' energy: -50.104
flat angles C4'-P-C4' energy: -59.165
flat angles P-C4'-P energy: -43.960
tors. eta vs tors. theta energy: -77.235
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -908.684008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.684008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.801922 (E_RNA)
where:
Base-Base interactions energy: -631.784
where: short stacking energy: -264.536
Base-Backbone interact. energy: -2.432
local terms energy: -275.586530
where:
bonds (distance) C4'-P energy: -52.881
bonds (distance) P-C4' energy: -53.945
flat angles C4'-P-C4' energy: -59.098
flat angles P-C4'-P energy: -38.584
tors. eta vs tors. theta energy: -71.079
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: 3, replica: 5
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -894.341110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.341110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.066504 (E_RNA)
where:
Base-Base interactions energy: -640.591
where: short stacking energy: -261.746
Base-Backbone interact. energy: 0.132
local terms energy: -254.607464
where:
bonds (distance) C4'-P energy: -44.013
bonds (distance) P-C4' energy: -52.092
flat angles C4'-P-C4' energy: -53.412
flat angles P-C4'-P energy: -31.132
tors. eta vs tors. theta energy: -73.959
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: 9
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -863.175223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.175223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.881045 (E_RNA)
where:
Base-Base interactions energy: -609.102
where: short stacking energy: -247.734
Base-Backbone interact. energy: -0.689
local terms energy: -255.089955
where:
bonds (distance) C4'-P energy: -44.355
bonds (distance) P-C4' energy: -53.320
flat angles C4'-P-C4' energy: -53.607
flat angles P-C4'-P energy: -36.804
tors. eta vs tors. theta energy: -67.004
Dist. restrs. and SS energy: 1.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -850.763334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.763334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.274164 (E_RNA)
where:
Base-Base interactions energy: -607.654
where: short stacking energy: -260.896
Base-Backbone interact. energy: 0.433
local terms energy: -244.053430
where:
bonds (distance) C4'-P energy: -48.518
bonds (distance) P-C4' energy: -35.295
flat angles C4'-P-C4' energy: -50.448
flat angles P-C4'-P energy: -31.257
tors. eta vs tors. theta energy: -78.535
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: 6, replica: 6
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -833.940545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.940545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.196941 (E_RNA)
where:
Base-Base interactions energy: -579.234
where: short stacking energy: -242.565
Base-Backbone interact. energy: 0.687
local terms energy: -256.650270
where:
bonds (distance) C4'-P energy: -51.668
bonds (distance) P-C4' energy: -42.222
flat angles C4'-P-C4' energy: -51.908
flat angles P-C4'-P energy: -36.938
tors. eta vs tors. theta energy: -73.915
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: 7, replica: 3
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -778.787351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.787351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.858394 (E_RNA)
where:
Base-Base interactions energy: -559.831
where: short stacking energy: -213.203
Base-Backbone interact. energy: -0.114
local terms energy: -219.914145
where:
bonds (distance) C4'-P energy: -37.373
bonds (distance) P-C4' energy: -44.040
flat angles C4'-P-C4' energy: -44.801
flat angles P-C4'-P energy: -28.473
tors. eta vs tors. theta energy: -65.227
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: 2
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -728.772322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.772322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.195075 (E_RNA)
where:
Base-Base interactions energy: -508.846
where: short stacking energy: -200.062
Base-Backbone interact. energy: -0.855
local terms energy: -220.493688
where:
bonds (distance) C4'-P energy: -39.974
bonds (distance) P-C4' energy: -49.254
flat angles C4'-P-C4' energy: -46.674
flat angles P-C4'-P energy: -33.331
tors. eta vs tors. theta energy: -51.261
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: 9, replica: 7
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -743.281004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.281004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.336479 (E_RNA)
where:
Base-Base interactions energy: -525.849
where: short stacking energy: -207.642
Base-Backbone interact. energy: -0.341
local terms energy: -218.145762
where:
bonds (distance) C4'-P energy: -40.983
bonds (distance) P-C4' energy: -42.306
flat angles C4'-P-C4' energy: -44.382
flat angles P-C4'-P energy: -30.210
tors. eta vs tors. theta energy: -60.266
Dist. restrs. and SS energy: 1.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -674.802102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.802102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.248404 (E_RNA)
where:
Base-Base interactions energy: -477.092
where: short stacking energy: -191.407
Base-Backbone interact. energy: 0.843
local terms energy: -199.998714
where:
bonds (distance) C4'-P energy: -49.086
bonds (distance) P-C4' energy: -42.460
flat angles C4'-P-C4' energy: -39.686
flat angles P-C4'-P energy: -27.173
tors. eta vs tors. theta energy: -41.593
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: 1, replica: 4
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -915.506516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.506516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.647940 (E_RNA)
where:
Base-Base interactions energy: -654.480
where: short stacking energy: -274.222
Base-Backbone interact. energy: -1.186
local terms energy: -259.982222
where:
bonds (distance) C4'-P energy: -48.692
bonds (distance) P-C4' energy: -43.717
flat angles C4'-P-C4' energy: -58.432
flat angles P-C4'-P energy: -39.027
tors. eta vs tors. theta energy: -70.114
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -917.113056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.113056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.824223 (E_RNA)
where:
Base-Base interactions energy: -636.466
where: short stacking energy: -271.687
Base-Backbone interact. energy: 0.063
local terms energy: -281.420823
where:
bonds (distance) C4'-P energy: -54.472
bonds (distance) P-C4' energy: -57.239
flat angles C4'-P-C4' energy: -58.728
flat angles P-C4'-P energy: -33.692
tors. eta vs tors. theta energy: -77.290
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: 3, replica: 5
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -884.623596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.623596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.456808 (E_RNA)
where:
Base-Base interactions energy: -622.107
where: short stacking energy: -257.172
Base-Backbone interact. energy: -0.384
local terms energy: -263.965432
where:
bonds (distance) C4'-P energy: -43.686
bonds (distance) P-C4' energy: -51.386
flat angles C4'-P-C4' energy: -60.243
flat angles P-C4'-P energy: -32.011
tors. eta vs tors. theta energy: -76.639
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: 9
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -865.765053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.765053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.170070 (E_RNA)
where:
Base-Base interactions energy: -616.570
where: short stacking energy: -251.421
Base-Backbone interact. energy: -0.055
local terms energy: -249.545423
where:
bonds (distance) C4'-P energy: -40.721
bonds (distance) P-C4' energy: -49.738
flat angles C4'-P-C4' energy: -52.731
flat angles P-C4'-P energy: -28.978
tors. eta vs tors. theta energy: -77.378
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: 5, replica: 1
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -871.743151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.743151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.176434 (E_RNA)
where:
Base-Base interactions energy: -621.246
where: short stacking energy: -247.835
Base-Backbone interact. energy: -1.203
local terms energy: -250.728171
where:
bonds (distance) C4'-P energy: -54.963
bonds (distance) P-C4' energy: -42.476
flat angles C4'-P-C4' energy: -47.763
flat angles P-C4'-P energy: -34.355
tors. eta vs tors. theta energy: -71.171
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: 6, replica: 6
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -825.858364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.858364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.954452 (E_RNA)
where:
Base-Base interactions energy: -592.654
where: short stacking energy: -244.452
Base-Backbone interact. energy: -0.581
local terms energy: -233.719437
where:
bonds (distance) C4'-P energy: -41.921
bonds (distance) P-C4' energy: -44.069
flat angles C4'-P-C4' energy: -54.180
flat angles P-C4'-P energy: -22.562
tors. eta vs tors. theta energy: -70.987
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: 7, replica: 3
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -779.195597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.195597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.644112 (E_RNA)
where:
Base-Base interactions energy: -542.064
where: short stacking energy: -217.333
Base-Backbone interact. energy: 1.086
local terms energy: -239.665502
where:
bonds (distance) C4'-P energy: -40.014
bonds (distance) P-C4' energy: -52.562
flat angles C4'-P-C4' energy: -53.622
flat angles P-C4'-P energy: -34.948
tors. eta vs tors. theta energy: -58.520
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: 7
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -745.225833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.225833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.022111 (E_RNA)
where:
Base-Base interactions energy: -535.166
where: short stacking energy: -219.298
Base-Backbone interact. energy: -1.646
local terms energy: -210.210199
where:
bonds (distance) C4'-P energy: -45.793
bonds (distance) P-C4' energy: -34.839
flat angles C4'-P-C4' energy: -48.405
flat angles P-C4'-P energy: -22.490
tors. eta vs tors. theta energy: -58.684
Dist. restrs. and SS energy: 1.796 (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: 2
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -725.865153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.865153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.806923 (E_RNA)
where:
Base-Base interactions energy: -508.093
where: short stacking energy: -186.659
Base-Backbone interact. energy: -0.830
local terms energy: -219.883803
where:
bonds (distance) C4'-P energy: -43.144
bonds (distance) P-C4' energy: -40.431
flat angles C4'-P-C4' energy: -47.366
flat angles P-C4'-P energy: -32.122
tors. eta vs tors. theta energy: -56.821
Dist. restrs. and SS energy: 2.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -669.299248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.299248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.475219 (E_RNA)
where:
Base-Base interactions energy: -468.330
where: short stacking energy: -183.773
Base-Backbone interact. energy: -1.282
local terms energy: -200.863615
where:
bonds (distance) C4'-P energy: -45.441
bonds (distance) P-C4' energy: -49.396
flat angles C4'-P-C4' energy: -36.622
flat angles P-C4'-P energy: -21.599
tors. eta vs tors. theta energy: -47.805
Dist. restrs. and SS energy: 1.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -950.642951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.642951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.238205 (E_RNA)
where:
Base-Base interactions energy: -660.998
where: short stacking energy: -278.184
Base-Backbone interact. energy: -1.044
local terms energy: -289.196342
where:
bonds (distance) C4'-P energy: -53.762
bonds (distance) P-C4' energy: -55.773
flat angles C4'-P-C4' energy: -57.490
flat angles P-C4'-P energy: -45.720
tors. eta vs tors. theta energy: -76.450
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: 4
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -895.626861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.626861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.282595 (E_RNA)
where:
Base-Base interactions energy: -634.651
where: short stacking energy: -274.266
Base-Backbone interact. energy: 0.325
local terms energy: -261.957129
where:
bonds (distance) C4'-P energy: -48.524
bonds (distance) P-C4' energy: -41.170
flat angles C4'-P-C4' energy: -56.883
flat angles P-C4'-P energy: -36.935
tors. eta vs tors. theta energy: -78.445
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: 3, replica: 5
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -898.149562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.149562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.618497 (E_RNA)
where:
Base-Base interactions energy: -620.117
where: short stacking energy: -256.394
Base-Backbone interact. energy: -0.115
local terms energy: -279.387056
where:
bonds (distance) C4'-P energy: -52.028
bonds (distance) P-C4' energy: -48.752
flat angles C4'-P-C4' energy: -55.400
flat angles P-C4'-P energy: -46.578
tors. eta vs tors. theta energy: -76.628
Dist. restrs. and SS energy: 1.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -887.215776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.215776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.226012 (E_RNA)
where:
Base-Base interactions energy: -625.950
where: short stacking energy: -267.977
Base-Backbone interact. energy: 0.408
local terms energy: -262.683659
where:
bonds (distance) C4'-P energy: -42.563
bonds (distance) P-C4' energy: -46.297
flat angles C4'-P-C4' energy: -58.395
flat angles P-C4'-P energy: -33.758
tors. eta vs tors. theta energy: -81.670
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: 5, replica: 6
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -864.746055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.746055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.170164 (E_RNA)
where:
Base-Base interactions energy: -599.135
where: short stacking energy: -261.498
Base-Backbone interact. energy: 0.078
local terms energy: -267.113025
where:
bonds (distance) C4'-P energy: -41.332
bonds (distance) P-C4' energy: -53.548
flat angles C4'-P-C4' energy: -53.981
flat angles P-C4'-P energy: -42.895
tors. eta vs tors. theta energy: -75.357
Dist. restrs. and SS energy: 1.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -842.380227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.380227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.942055 (E_RNA)
where:
Base-Base interactions energy: -592.673
where: short stacking energy: -247.891
Base-Backbone interact. energy: 0.553
local terms energy: -250.821814
where:
bonds (distance) C4'-P energy: -38.917
bonds (distance) P-C4' energy: -52.757
flat angles C4'-P-C4' energy: -54.386
flat angles P-C4'-P energy: -39.213
tors. eta vs tors. theta energy: -65.549
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -790.400726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.400726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.367889 (E_RNA)
where:
Base-Base interactions energy: -550.494
where: short stacking energy: -228.527
Base-Backbone interact. energy: -0.647
local terms energy: -240.227172
where:
bonds (distance) C4'-P energy: -44.789
bonds (distance) P-C4' energy: -34.016
flat angles C4'-P-C4' energy: -53.661
flat angles P-C4'-P energy: -38.177
tors. eta vs tors. theta energy: -69.584
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: 8, replica: 7
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -756.927845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.927845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.792888 (E_RNA)
where:
Base-Base interactions energy: -572.614
where: short stacking energy: -208.433
Base-Backbone interact. energy: -1.397
local terms energy: -183.781913
where:
bonds (distance) C4'-P energy: -32.926
bonds (distance) P-C4' energy: -27.824
flat angles C4'-P-C4' energy: -43.713
flat angles P-C4'-P energy: -25.006
tors. eta vs tors. theta energy: -54.313
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: 9, replica: 2
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -738.984848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.984848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.290075 (E_RNA)
where:
Base-Base interactions energy: -512.109
where: short stacking energy: -207.410
Base-Backbone interact. energy: -0.748
local terms energy: -228.433035
where:
bonds (distance) C4'-P energy: -35.300
bonds (distance) P-C4' energy: -42.044
flat angles C4'-P-C4' energy: -53.131
flat angles P-C4'-P energy: -34.861
tors. eta vs tors. theta energy: -63.097
Dist. restrs. and SS energy: 2.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -680.686438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.686438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.730036 (E_RNA)
where:
Base-Base interactions energy: -466.580
where: short stacking energy: -181.126
Base-Backbone interact. energy: -1.723
local terms energy: -213.426434
where:
bonds (distance) C4'-P energy: -36.672
bonds (distance) P-C4' energy: -54.711
flat angles C4'-P-C4' energy: -40.506
flat angles P-C4'-P energy: -35.068
tors. eta vs tors. theta energy: -46.469
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: 8
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -922.417837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.417837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.552752 (E_RNA)
where:
Base-Base interactions energy: -639.131
where: short stacking energy: -273.062
Base-Backbone interact. energy: -0.684
local terms energy: -282.737533
where:
bonds (distance) C4'-P energy: -59.476
bonds (distance) P-C4' energy: -50.064
flat angles C4'-P-C4' energy: -55.461
flat angles P-C4'-P energy: -39.432
tors. eta vs tors. theta energy: -78.305
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -874.748222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.748222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.057720 (E_RNA)
where:
Base-Base interactions energy: -622.518
where: short stacking energy: -258.245
Base-Backbone interact. energy: -0.940
local terms energy: -252.599753
where:
bonds (distance) C4'-P energy: -52.798
bonds (distance) P-C4' energy: -42.476
flat angles C4'-P-C4' energy: -51.660
flat angles P-C4'-P energy: -37.280
tors. eta vs tors. theta energy: -68.386
Dist. restrs. and SS energy: 1.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -876.437236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.437236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.820922 (E_RNA)
where:
Base-Base interactions energy: -622.380
where: short stacking energy: -258.097
Base-Backbone interact. energy: 1.164
local terms energy: -255.604998
where:
bonds (distance) C4'-P energy: -47.183
bonds (distance) P-C4' energy: -45.344
flat angles C4'-P-C4' energy: -55.662
flat angles P-C4'-P energy: -36.047
tors. eta vs tors. theta energy: -71.369
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -875.743392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.743392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.320239 (E_RNA)
where:
Base-Base interactions energy: -606.789
where: short stacking energy: -266.380
Base-Backbone interact. energy: -1.399
local terms energy: -268.132332
where:
bonds (distance) C4'-P energy: -38.620
bonds (distance) P-C4' energy: -56.096
flat angles C4'-P-C4' energy: -56.004
flat angles P-C4'-P energy: -40.913
tors. eta vs tors. theta energy: -76.499
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -845.192963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.192963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.714932 (E_RNA)
where:
Base-Base interactions energy: -595.261
where: short stacking energy: -236.926
Base-Backbone interact. energy: -1.936
local terms energy: -248.517969
where:
bonds (distance) C4'-P energy: -45.614
bonds (distance) P-C4' energy: -51.626
flat angles C4'-P-C4' energy: -53.448
flat angles P-C4'-P energy: -31.307
tors. eta vs tors. theta energy: -66.523
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: 6, replica: 1
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -820.235443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.235443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.689587 (E_RNA)
where:
Base-Base interactions energy: -582.065
where: short stacking energy: -228.340
Base-Backbone interact. energy: 0.095
local terms energy: -238.719522
where:
bonds (distance) C4'-P energy: -49.539
bonds (distance) P-C4' energy: -48.521
flat angles C4'-P-C4' energy: -47.911
flat angles P-C4'-P energy: -31.082
tors. eta vs tors. theta energy: -61.666
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: 7, replica: 3
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -754.743872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.743872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.249438 (E_RNA)
where:
Base-Base interactions energy: -538.395
where: short stacking energy: -209.537
Base-Backbone interact. energy: -0.607
local terms energy: -216.247152
where:
bonds (distance) C4'-P energy: -45.000
bonds (distance) P-C4' energy: -46.644
flat angles C4'-P-C4' energy: -41.194
flat angles P-C4'-P energy: -33.493
tors. eta vs tors. theta energy: -49.917
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: 8, replica: 7
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -766.508478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.508478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.535758 (E_RNA)
where:
Base-Base interactions energy: -531.319
where: short stacking energy: -208.910
Base-Backbone interact. energy: -0.979
local terms energy: -235.238023
where:
bonds (distance) C4'-P energy: -47.197
bonds (distance) P-C4' energy: -39.741
flat angles C4'-P-C4' energy: -52.791
flat angles P-C4'-P energy: -33.933
tors. eta vs tors. theta energy: -61.576
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: 9, replica: 2
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -701.670797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.670797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.611338 (E_RNA)
where:
Base-Base interactions energy: -500.900
where: short stacking energy: -205.451
Base-Backbone interact. energy: -0.978
local terms energy: -202.732740
where:
bonds (distance) C4'-P energy: -39.401
bonds (distance) P-C4' energy: -41.012
flat angles C4'-P-C4' energy: -34.421
flat angles P-C4'-P energy: -35.767
tors. eta vs tors. theta energy: -52.132
Dist. restrs. and SS energy: 2.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -662.505532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.505532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.861288 (E_RNA)
where:
Base-Base interactions energy: -463.078
where: short stacking energy: -185.282
Base-Backbone interact. energy: -0.734
local terms energy: -202.049649
where:
bonds (distance) C4'-P energy: -24.645
bonds (distance) P-C4' energy: -49.367
flat angles C4'-P-C4' energy: -48.116
flat angles P-C4'-P energy: -22.182
tors. eta vs tors. theta energy: -57.740
Dist. restrs. and SS energy: 3.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -929.265144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.265144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.467017 (E_RNA)
where:
Base-Base interactions energy: -667.441
where: short stacking energy: -267.628
Base-Backbone interact. energy: -0.430
local terms energy: -261.595420
where:
bonds (distance) C4'-P energy: -42.364
bonds (distance) P-C4' energy: -45.739
flat angles C4'-P-C4' energy: -51.395
flat angles P-C4'-P energy: -44.378
tors. eta vs tors. theta energy: -77.720
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -911.153038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.153038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.582568 (E_RNA)
where:
Base-Base interactions energy: -647.534
where: short stacking energy: -268.620
Base-Backbone interact. energy: -0.576
local terms energy: -263.472328
where:
bonds (distance) C4'-P energy: -52.396
bonds (distance) P-C4' energy: -46.023
flat angles C4'-P-C4' energy: -53.061
flat angles P-C4'-P energy: -37.802
tors. eta vs tors. theta energy: -74.191
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -885.152691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.152691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.660969 (E_RNA)
where:
Base-Base interactions energy: -615.274
where: short stacking energy: -255.598
Base-Backbone interact. energy: -1.669
local terms energy: -268.718577
where:
bonds (distance) C4'-P energy: -50.588
bonds (distance) P-C4' energy: -50.651
flat angles C4'-P-C4' energy: -56.240
flat angles P-C4'-P energy: -34.284
tors. eta vs tors. theta energy: -76.956
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: 6
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -851.047660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.047660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.579805 (E_RNA)
where:
Base-Base interactions energy: -601.806
where: short stacking energy: -248.755
Base-Backbone interact. energy: -1.811
local terms energy: -247.962352
where:
bonds (distance) C4'-P energy: -47.008
bonds (distance) P-C4' energy: -38.876
flat angles C4'-P-C4' energy: -54.556
flat angles P-C4'-P energy: -36.930
tors. eta vs tors. theta energy: -70.592
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: 1
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -846.707882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.707882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.589221 (E_RNA)
where:
Base-Base interactions energy: -594.478
where: short stacking energy: -235.210
Base-Backbone interact. energy: -0.269
local terms energy: -252.842004
where:
bonds (distance) C4'-P energy: -49.155
bonds (distance) P-C4' energy: -47.580
flat angles C4'-P-C4' energy: -55.649
flat angles P-C4'-P energy: -38.579
tors. eta vs tors. theta energy: -61.878
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: 6, replica: 9
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -837.731630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.731630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.641886 (E_RNA)
where:
Base-Base interactions energy: -589.171
where: short stacking energy: -234.923
Base-Backbone interact. energy: 1.058
local terms energy: -250.529696
where:
bonds (distance) C4'-P energy: -50.392
bonds (distance) P-C4' energy: -50.213
flat angles C4'-P-C4' energy: -49.255
flat angles P-C4'-P energy: -35.857
tors. eta vs tors. theta energy: -64.813
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: 7, replica: 7
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -761.306957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.306957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.594077 (E_RNA)
where:
Base-Base interactions energy: -532.902
where: short stacking energy: -220.985
Base-Backbone interact. energy: -0.284
local terms energy: -229.407512
where:
bonds (distance) C4'-P energy: -37.168
bonds (distance) P-C4' energy: -44.288
flat angles C4'-P-C4' energy: -56.238
flat angles P-C4'-P energy: -35.676
tors. eta vs tors. theta energy: -56.036
Dist. restrs. and SS energy: 1.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -785.830208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.830208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.837937 (E_RNA)
where:
Base-Base interactions energy: -541.128
where: short stacking energy: -225.224
Base-Backbone interact. energy: -0.096
local terms energy: -245.613694
where:
bonds (distance) C4'-P energy: -51.898
bonds (distance) P-C4' energy: -44.036
flat angles C4'-P-C4' energy: -50.446
flat angles P-C4'-P energy: -32.648
tors. eta vs tors. theta energy: -66.586
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: 9, replica: 10
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -702.904113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.904113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.614277 (E_RNA)
where:
Base-Base interactions energy: -497.145
where: short stacking energy: -198.126
Base-Backbone interact. energy: 1.208
local terms energy: -207.677347
where:
bonds (distance) C4'-P energy: -34.780
bonds (distance) P-C4' energy: -49.501
flat angles C4'-P-C4' energy: -38.949
flat angles P-C4'-P energy: -28.689
tors. eta vs tors. theta energy: -55.759
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: 10, replica: 2
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -705.273798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.273798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.227388 (E_RNA)
where:
Base-Base interactions energy: -513.933
where: short stacking energy: -197.262
Base-Backbone interact. energy: 0.294
local terms energy: -198.588440
where:
bonds (distance) C4'-P energy: -34.716
bonds (distance) P-C4' energy: -46.866
flat angles C4'-P-C4' energy: -38.075
flat angles P-C4'-P energy: -29.263
tors. eta vs tors. theta energy: -49.668
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: 1, replica: 8
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -934.379086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.379086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.702024 (E_RNA)
where:
Base-Base interactions energy: -657.694
where: short stacking energy: -266.744
Base-Backbone interact. energy: -0.439
local terms energy: -276.569014
where:
bonds (distance) C4'-P energy: -49.694
bonds (distance) P-C4' energy: -56.291
flat angles C4'-P-C4' energy: -54.387
flat angles P-C4'-P energy: -41.933
tors. eta vs tors. theta energy: -74.264
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -917.165224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.165224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.628193 (E_RNA)
where:
Base-Base interactions energy: -636.713
where: short stacking energy: -271.707
Base-Backbone interact. energy: -0.175
local terms energy: -280.740399
where:
bonds (distance) C4'-P energy: -50.550
bonds (distance) P-C4' energy: -55.201
flat angles C4'-P-C4' energy: -58.229
flat angles P-C4'-P energy: -36.879
tors. eta vs tors. theta energy: -79.882
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -883.696722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.696722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.978755 (E_RNA)
where:
Base-Base interactions energy: -618.118
where: short stacking energy: -261.081
Base-Backbone interact. energy: -0.781
local terms energy: -265.080230
where:
bonds (distance) C4'-P energy: -48.823
bonds (distance) P-C4' energy: -53.446
flat angles C4'-P-C4' energy: -52.892
flat angles P-C4'-P energy: -35.156
tors. eta vs tors. theta energy: -74.762
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -848.449706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.449706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.974636 (E_RNA)
where:
Base-Base interactions energy: -598.328
where: short stacking energy: -240.196
Base-Backbone interact. energy: -0.470
local terms energy: -250.176124
where:
bonds (distance) C4'-P energy: -40.564
bonds (distance) P-C4' energy: -47.085
flat angles C4'-P-C4' energy: -55.197
flat angles P-C4'-P energy: -35.834
tors. eta vs tors. theta energy: -71.496
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -840.507664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.507664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.963422 (E_RNA)
where:
Base-Base interactions energy: -602.926
where: short stacking energy: -258.641
Base-Backbone interact. energy: 3.406
local terms energy: -242.444062
where:
bonds (distance) C4'-P energy: -43.836
bonds (distance) P-C4' energy: -45.840
flat angles C4'-P-C4' energy: -48.832
flat angles P-C4'-P energy: -39.337
tors. eta vs tors. theta energy: -64.599
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: 6, replica: 9
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -832.401078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.401078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.373279 (E_RNA)
where:
Base-Base interactions energy: -589.546
where: short stacking energy: -239.670
Base-Backbone interact. energy: 1.132
local terms energy: -244.959573
where:
bonds (distance) C4'-P energy: -45.404
bonds (distance) P-C4' energy: -43.070
flat angles C4'-P-C4' energy: -52.629
flat angles P-C4'-P energy: -33.869
tors. eta vs tors. theta energy: -69.988
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: 7
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -776.710006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.710006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.680480 (E_RNA)
where:
Base-Base interactions energy: -551.956
where: short stacking energy: -213.577
Base-Backbone interact. energy: -1.838
local terms energy: -223.886039
where:
bonds (distance) C4'-P energy: -47.518
bonds (distance) P-C4' energy: -48.601
flat angles C4'-P-C4' energy: -44.594
flat angles P-C4'-P energy: -27.958
tors. eta vs tors. theta energy: -55.215
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: 8, replica: 3
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -761.004969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.004969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.023002 (E_RNA)
where:
Base-Base interactions energy: -525.865
where: short stacking energy: -211.822
Base-Backbone interact. energy: 0.414
local terms energy: -236.571775
where:
bonds (distance) C4'-P energy: -46.997
bonds (distance) P-C4' energy: -44.618
flat angles C4'-P-C4' energy: -49.444
flat angles P-C4'-P energy: -38.722
tors. eta vs tors. theta energy: -56.790
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: 9, replica: 10
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -686.547995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.547995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.640062 (E_RNA)
where:
Base-Base interactions energy: -470.391
where: short stacking energy: -194.699
Base-Backbone interact. energy: -0.498
local terms energy: -216.750942
where:
bonds (distance) C4'-P energy: -48.696
bonds (distance) P-C4' energy: -46.947
flat angles C4'-P-C4' energy: -45.880
flat angles P-C4'-P energy: -23.821
tors. eta vs tors. theta energy: -51.407
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: 10, replica: 2
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -684.926295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.926295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.726906 (E_RNA)
where:
Base-Base interactions energy: -495.894
where: short stacking energy: -202.462
Base-Backbone interact. energy: -2.729
local terms energy: -195.104115
where:
bonds (distance) C4'-P energy: -28.669
bonds (distance) P-C4' energy: -39.535
flat angles C4'-P-C4' energy: -45.027
flat angles P-C4'-P energy: -29.363
tors. eta vs tors. theta energy: -52.509
Dist. restrs. and SS energy: 8.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -925.564560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.564560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.315550 (E_RNA)
where:
Base-Base interactions energy: -648.532
where: short stacking energy: -271.897
Base-Backbone interact. energy: -0.083
local terms energy: -277.700414
where:
bonds (distance) C4'-P energy: -52.810
bonds (distance) P-C4' energy: -57.219
flat angles C4'-P-C4' energy: -52.280
flat angles P-C4'-P energy: -42.868
tors. eta vs tors. theta energy: -72.524
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: 2, replica: 4
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -909.227734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.227734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.012017 (E_RNA)
where:
Base-Base interactions energy: -648.008
where: short stacking energy: -276.983
Base-Backbone interact. energy: -0.313
local terms energy: -261.690953
where:
bonds (distance) C4'-P energy: -50.733
bonds (distance) P-C4' energy: -44.424
flat angles C4'-P-C4' energy: -49.731
flat angles P-C4'-P energy: -34.714
tors. eta vs tors. theta energy: -82.089
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: 3, replica: 5
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -893.538148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.538148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.881545 (E_RNA)
where:
Base-Base interactions energy: -614.381
where: short stacking energy: -269.387
Base-Backbone interact. energy: -0.496
local terms energy: -279.004612
where:
bonds (distance) C4'-P energy: -57.313
bonds (distance) P-C4' energy: -45.559
flat angles C4'-P-C4' energy: -59.893
flat angles P-C4'-P energy: -40.237
tors. eta vs tors. theta energy: -76.002
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -841.843969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.843969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.566133 (E_RNA)
where:
Base-Base interactions energy: -602.399
where: short stacking energy: -245.715
Base-Backbone interact. energy: -0.877
local terms energy: -239.290238
where:
bonds (distance) C4'-P energy: -49.730
bonds (distance) P-C4' energy: -33.436
flat angles C4'-P-C4' energy: -53.522
flat angles P-C4'-P energy: -35.580
tors. eta vs tors. theta energy: -67.022
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -840.461776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.461776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.914829 (E_RNA)
where:
Base-Base interactions energy: -597.312
where: short stacking energy: -258.268
Base-Backbone interact. energy: -1.018
local terms energy: -242.584178
where:
bonds (distance) C4'-P energy: -38.356
bonds (distance) P-C4' energy: -47.780
flat angles C4'-P-C4' energy: -46.630
flat angles P-C4'-P energy: -32.979
tors. eta vs tors. theta energy: -76.838
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -817.569616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.569616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.181308 (E_RNA)
where:
Base-Base interactions energy: -573.464
where: short stacking energy: -226.073
Base-Backbone interact. energy: -0.591
local terms energy: -244.126496
where:
bonds (distance) C4'-P energy: -40.671
bonds (distance) P-C4' energy: -49.761
flat angles C4'-P-C4' energy: -51.954
flat angles P-C4'-P energy: -36.224
tors. eta vs tors. theta energy: -65.517
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -788.768370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.768370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.954865 (E_RNA)
where:
Base-Base interactions energy: -558.077
where: short stacking energy: -229.259
Base-Backbone interact. energy: -1.234
local terms energy: -230.644065
where:
bonds (distance) C4'-P energy: -47.277
bonds (distance) P-C4' energy: -44.662
flat angles C4'-P-C4' energy: -52.888
flat angles P-C4'-P energy: -30.171
tors. eta vs tors. theta energy: -55.646
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -752.358767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.358767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.956143 (E_RNA)
where:
Base-Base interactions energy: -532.472
where: short stacking energy: -209.719
Base-Backbone interact. energy: 0.027
local terms energy: -220.511065
where:
bonds (distance) C4'-P energy: -43.431
bonds (distance) P-C4' energy: -38.448
flat angles C4'-P-C4' energy: -52.489
flat angles P-C4'-P energy: -22.801
tors. eta vs tors. theta energy: -63.343
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: 9, replica: 2
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -647.487871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.487871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.772113 (E_RNA)
where:
Base-Base interactions energy: -463.991
where: short stacking energy: -190.191
Base-Backbone interact. energy: -0.417
local terms energy: -193.364069
where:
bonds (distance) C4'-P energy: -27.763
bonds (distance) P-C4' energy: -43.942
flat angles C4'-P-C4' energy: -50.819
flat angles P-C4'-P energy: -20.837
tors. eta vs tors. theta energy: -50.003
Dist. restrs. and SS energy: 10.284 (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: 10
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -669.597443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.597443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.857572 (E_RNA)
where:
Base-Base interactions energy: -457.119
where: short stacking energy: -167.350
Base-Backbone interact. energy: 0.576
local terms energy: -214.314264
where:
bonds (distance) C4'-P energy: -40.265
bonds (distance) P-C4' energy: -47.405
flat angles C4'-P-C4' energy: -52.175
flat angles P-C4'-P energy: -36.357
tors. eta vs tors. theta energy: -38.113
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: 57
Temperature: 0.900000
Total energy: -932.914877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.914877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.913809 (E_RNA)
where:
Base-Base interactions energy: -653.749
where: short stacking energy: -276.097
Base-Backbone interact. energy: 0.043
local terms energy: -280.207219
where:
bonds (distance) C4'-P energy: -53.453
bonds (distance) P-C4' energy: -56.676
flat angles C4'-P-C4' energy: -59.177
flat angles P-C4'-P energy: -34.538
tors. eta vs tors. theta energy: -76.364
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: 2, replica: 5
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -920.405403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.405403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.886000 (E_RNA)
where:
Base-Base interactions energy: -633.230
where: short stacking energy: -276.049
Base-Backbone interact. energy: -0.619
local terms energy: -287.037609
where:
bonds (distance) C4'-P energy: -47.691
bonds (distance) P-C4' energy: -52.487
flat angles C4'-P-C4' energy: -68.015
flat angles P-C4'-P energy: -36.411
tors. eta vs tors. theta energy: -82.434
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -889.185264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.185264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.103797 (E_RNA)
where:
Base-Base interactions energy: -636.285
where: short stacking energy: -268.553
Base-Backbone interact. energy: -0.066
local terms energy: -253.752465
where:
bonds (distance) C4'-P energy: -38.654
bonds (distance) P-C4' energy: -50.524
flat angles C4'-P-C4' energy: -58.075
flat angles P-C4'-P energy: -34.722
tors. eta vs tors. theta energy: -71.777
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: 4, replica: 9
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -863.009714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.009714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.913602 (E_RNA)
where:
Base-Base interactions energy: -610.171
where: short stacking energy: -250.113
Base-Backbone interact. energy: -1.755
local terms energy: -252.987522
where:
bonds (distance) C4'-P energy: -36.945
bonds (distance) P-C4' energy: -54.504
flat angles C4'-P-C4' energy: -55.955
flat angles P-C4'-P energy: -35.511
tors. eta vs tors. theta energy: -70.072
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: 5, replica: 1
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -843.732717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.732717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.436046 (E_RNA)
where:
Base-Base interactions energy: -594.911
where: short stacking energy: -240.583
Base-Backbone interact. energy: -0.290
local terms energy: -249.234826
where:
bonds (distance) C4'-P energy: -46.589
bonds (distance) P-C4' energy: -47.706
flat angles C4'-P-C4' energy: -51.311
flat angles P-C4'-P energy: -32.051
tors. eta vs tors. theta energy: -71.577
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: 3
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -806.687765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.687765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.641479 (E_RNA)
where:
Base-Base interactions energy: -566.218
where: short stacking energy: -244.647
Base-Backbone interact. energy: -0.550
local terms energy: -240.874104
where:
bonds (distance) C4'-P energy: -38.505
bonds (distance) P-C4' energy: -50.701
flat angles C4'-P-C4' energy: -49.680
flat angles P-C4'-P energy: -35.676
tors. eta vs tors. theta energy: -66.312
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: 6
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -805.677161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.677161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.259984 (E_RNA)
where:
Base-Base interactions energy: -570.249
where: short stacking energy: -230.220
Base-Backbone interact. energy: -0.945
local terms energy: -235.066477
where:
bonds (distance) C4'-P energy: -42.690
bonds (distance) P-C4' energy: -28.727
flat angles C4'-P-C4' energy: -56.595
flat angles P-C4'-P energy: -36.479
tors. eta vs tors. theta energy: -70.575
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -745.366756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.366756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.442634 (E_RNA)
where:
Base-Base interactions energy: -540.878
where: short stacking energy: -213.195
Base-Backbone interact. energy: -3.753
local terms energy: -201.811406
where:
bonds (distance) C4'-P energy: -40.925
bonds (distance) P-C4' energy: -39.175
flat angles C4'-P-C4' energy: -42.094
flat angles P-C4'-P energy: -28.601
tors. eta vs tors. theta energy: -51.016
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: 2
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -645.754735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.754735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.007048 (E_RNA)
where:
Base-Base interactions energy: -449.721
where: short stacking energy: -178.289
Base-Backbone interact. energy: 0.158
local terms energy: -206.444983
where:
bonds (distance) C4'-P energy: -37.561
bonds (distance) P-C4' energy: -41.856
flat angles C4'-P-C4' energy: -48.260
flat angles P-C4'-P energy: -24.370
tors. eta vs tors. theta energy: -54.399
Dist. restrs. and SS energy: 10.252 (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: 10
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -695.606338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.606338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.627464 (E_RNA)
where:
Base-Base interactions energy: -485.867
where: short stacking energy: -189.766
Base-Backbone interact. energy: 4.975
local terms energy: -215.736330
where:
bonds (distance) C4'-P energy: -40.794
bonds (distance) P-C4' energy: -44.780
flat angles C4'-P-C4' energy: -45.600
flat angles P-C4'-P energy: -42.248
tors. eta vs tors. theta energy: -42.314
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: 1, replica: 5
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -936.968845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.968845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.423626 (E_RNA)
where:
Base-Base interactions energy: -638.663
where: short stacking energy: -275.880
Base-Backbone interact. energy: -0.954
local terms energy: -297.806564
where:
bonds (distance) C4'-P energy: -58.569
bonds (distance) P-C4' energy: -49.755
flat angles C4'-P-C4' energy: -63.906
flat angles P-C4'-P energy: -44.219
tors. eta vs tors. theta energy: -81.358
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -927.742028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.742028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.195152 (E_RNA)
where:
Base-Base interactions energy: -652.070
where: short stacking energy: -258.018
Base-Backbone interact. energy: -0.486
local terms energy: -276.638887
where:
bonds (distance) C4'-P energy: -39.277
bonds (distance) P-C4' energy: -54.039
flat angles C4'-P-C4' energy: -56.229
flat angles P-C4'-P energy: -46.347
tors. eta vs tors. theta energy: -80.748
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: 3, replica: 9
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -886.064167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.064167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.102087 (E_RNA)
where:
Base-Base interactions energy: -631.800
where: short stacking energy: -268.586
Base-Backbone interact. energy: -0.316
local terms energy: -254.985593
where:
bonds (distance) C4'-P energy: -41.162
bonds (distance) P-C4' energy: -39.918
flat angles C4'-P-C4' energy: -56.451
flat angles P-C4'-P energy: -37.072
tors. eta vs tors. theta energy: -80.383
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: 4
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -869.373366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.373366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.166790 (E_RNA)
where:
Base-Base interactions energy: -621.219
where: short stacking energy: -252.439
Base-Backbone interact. energy: -0.174
local terms energy: -248.773607
where:
bonds (distance) C4'-P energy: -42.828
bonds (distance) P-C4' energy: -46.525
flat angles C4'-P-C4' energy: -50.788
flat angles P-C4'-P energy: -36.798
tors. eta vs tors. theta energy: -71.835
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: 1
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -844.276712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.276712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.789841 (E_RNA)
where:
Base-Base interactions energy: -599.048
where: short stacking energy: -236.652
Base-Backbone interact. energy: -0.362
local terms energy: -245.379711
where:
bonds (distance) C4'-P energy: -43.514
bonds (distance) P-C4' energy: -50.756
flat angles C4'-P-C4' energy: -51.210
flat angles P-C4'-P energy: -35.709
tors. eta vs tors. theta energy: -64.191
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: 6, replica: 3
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -814.937146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.937146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.183826 (E_RNA)
where:
Base-Base interactions energy: -572.626
where: short stacking energy: -247.149
Base-Backbone interact. energy: -0.680
local terms energy: -241.877255
where:
bonds (distance) C4'-P energy: -40.380
bonds (distance) P-C4' energy: -43.258
flat angles C4'-P-C4' energy: -48.234
flat angles P-C4'-P energy: -39.066
tors. eta vs tors. theta energy: -70.939
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -782.277452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.277452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.943076 (E_RNA)
where:
Base-Base interactions energy: -564.405
where: short stacking energy: -212.796
Base-Backbone interact. energy: -0.561
local terms energy: -219.976953
where:
bonds (distance) C4'-P energy: -40.099
bonds (distance) P-C4' energy: -47.883
flat angles C4'-P-C4' energy: -46.499
flat angles P-C4'-P energy: -24.453
tors. eta vs tors. theta energy: -61.043
Dist. restrs. and SS energy: 2.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -771.251517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.251517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.652696 (E_RNA)
where:
Base-Base interactions energy: -546.033
where: short stacking energy: -228.052
Base-Backbone interact. energy: -1.463
local terms energy: -225.156673
where:
bonds (distance) C4'-P energy: -34.311
bonds (distance) P-C4' energy: -52.311
flat angles C4'-P-C4' energy: -45.213
flat angles P-C4'-P energy: -27.624
tors. eta vs tors. theta energy: -65.698
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: 9, replica: 2
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -661.941361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.941361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.830980 (E_RNA)
where:
Base-Base interactions energy: -448.340
where: short stacking energy: -182.565
Base-Backbone interact. energy: -0.703
local terms energy: -220.787492
where:
bonds (distance) C4'-P energy: -39.814
bonds (distance) P-C4' energy: -41.861
flat angles C4'-P-C4' energy: -51.985
flat angles P-C4'-P energy: -36.326
tors. eta vs tors. theta energy: -50.801
Dist. restrs. and SS energy: 7.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -678.891823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.891823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.838208 (E_RNA)
where:
Base-Base interactions energy: -490.730
where: short stacking energy: -198.499
Base-Backbone interact. energy: 0.071
local terms energy: -192.179845
where:
bonds (distance) C4'-P energy: -40.949
bonds (distance) P-C4' energy: -42.336
flat angles C4'-P-C4' energy: -38.888
flat angles P-C4'-P energy: -20.001
tors. eta vs tors. theta energy: -50.006
Dist. restrs. and SS energy: 3.946 (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: 5
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -925.825207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.825207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.564173 (E_RNA)
where:
Base-Base interactions energy: -651.839
where: short stacking energy: -274.228
Base-Backbone interact. energy: -1.103
local terms energy: -273.621588
where:
bonds (distance) C4'-P energy: -51.237
bonds (distance) P-C4' energy: -53.695
flat angles C4'-P-C4' energy: -53.297
flat angles P-C4'-P energy: -36.190
tors. eta vs tors. theta energy: -79.202
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: 2, replica: 8
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -921.373226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.373226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.881128 (E_RNA)
where:
Base-Base interactions energy: -644.487
where: short stacking energy: -258.717
Base-Backbone interact. energy: -1.701
local terms energy: -275.693503
where:
bonds (distance) C4'-P energy: -46.014
bonds (distance) P-C4' energy: -59.249
flat angles C4'-P-C4' energy: -62.121
flat angles P-C4'-P energy: -32.430
tors. eta vs tors. theta energy: -75.880
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: 9
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -873.570847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.570847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.752906 (E_RNA)
where:
Base-Base interactions energy: -606.654
where: short stacking energy: -241.760
Base-Backbone interact. energy: -0.405
local terms energy: -267.693373
where:
bonds (distance) C4'-P energy: -51.175
bonds (distance) P-C4' energy: -46.370
flat angles C4'-P-C4' energy: -56.109
flat angles P-C4'-P energy: -45.047
tors. eta vs tors. theta energy: -68.992
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: 4, replica: 1
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -853.666333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.666333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.037922 (E_RNA)
where:
Base-Base interactions energy: -590.487
where: short stacking energy: -247.124
Base-Backbone interact. energy: -0.860
local terms energy: -262.690869
where:
bonds (distance) C4'-P energy: -51.495
bonds (distance) P-C4' energy: -45.365
flat angles C4'-P-C4' energy: -57.006
flat angles P-C4'-P energy: -35.421
tors. eta vs tors. theta energy: -73.403
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -851.891768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.891768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.800568 (E_RNA)
where:
Base-Base interactions energy: -604.697
where: short stacking energy: -243.233
Base-Backbone interact. energy: -0.777
local terms energy: -247.325993
where:
bonds (distance) C4'-P energy: -34.970
bonds (distance) P-C4' energy: -48.398
flat angles C4'-P-C4' energy: -52.727
flat angles P-C4'-P energy: -35.700
tors. eta vs tors. theta energy: -75.532
Dist. restrs. and SS energy: 0.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -822.552709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.552709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.645569 (E_RNA)
where:
Base-Base interactions energy: -582.712
where: short stacking energy: -237.382
Base-Backbone interact. energy: 3.104
local terms energy: -244.037501
where:
bonds (distance) C4'-P energy: -46.270
bonds (distance) P-C4' energy: -45.669
flat angles C4'-P-C4' energy: -48.583
flat angles P-C4'-P energy: -31.830
tors. eta vs tors. theta energy: -71.686
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: 7, replica: 3
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -771.331475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.331475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.105346 (E_RNA)
where:
Base-Base interactions energy: -565.588
where: short stacking energy: -231.532
Base-Backbone interact. energy: -0.917
local terms energy: -205.600611
where:
bonds (distance) C4'-P energy: -34.900
bonds (distance) P-C4' energy: -35.684
flat angles C4'-P-C4' energy: -46.204
flat angles P-C4'-P energy: -32.746
tors. eta vs tors. theta energy: -56.066
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -731.092300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.092300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.620909 (E_RNA)
where:
Base-Base interactions energy: -510.062
where: short stacking energy: -202.457
Base-Backbone interact. energy: -0.306
local terms energy: -221.252745
where:
bonds (distance) C4'-P energy: -43.168
bonds (distance) P-C4' energy: -47.752
flat angles C4'-P-C4' energy: -43.463
flat angles P-C4'-P energy: -30.099
tors. eta vs tors. theta energy: -56.772
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: 9, replica: 2
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -685.473741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.473741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.958566 (E_RNA)
where:
Base-Base interactions energy: -493.015
where: short stacking energy: -202.791
Base-Backbone interact. energy: 1.858
local terms energy: -197.800770
where:
bonds (distance) C4'-P energy: -46.311
bonds (distance) P-C4' energy: -35.756
flat angles C4'-P-C4' energy: -41.632
flat angles P-C4'-P energy: -19.263
tors. eta vs tors. theta energy: -54.839
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: 10, replica: 10
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -659.121809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.121809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.177817 (E_RNA)
where:
Base-Base interactions energy: -487.510
where: short stacking energy: -180.422
Base-Backbone interact. energy: -1.819
local terms energy: -176.848746
where:
bonds (distance) C4'-P energy: -31.556
bonds (distance) P-C4' energy: -39.204
flat angles C4'-P-C4' energy: -34.520
flat angles P-C4'-P energy: -32.542
tors. eta vs tors. theta energy: -39.026
Dist. restrs. and SS energy: 7.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -936.676935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.676935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.925556 (E_RNA)
where:
Base-Base interactions energy: -655.864
where: short stacking energy: -268.673
Base-Backbone interact. energy: -1.312
local terms energy: -280.749941
where:
bonds (distance) C4'-P energy: -54.701
bonds (distance) P-C4' energy: -57.897
flat angles C4'-P-C4' energy: -57.533
flat angles P-C4'-P energy: -32.204
tors. eta vs tors. theta energy: -78.414
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: 2, replica: 5
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -919.830497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.830497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.814451 (E_RNA)
where:
Base-Base interactions energy: -646.923
where: short stacking energy: -273.918
Base-Backbone interact. energy: -0.741
local terms energy: -273.151179
where:
bonds (distance) C4'-P energy: -51.033
bonds (distance) P-C4' energy: -49.255
flat angles C4'-P-C4' energy: -53.708
flat angles P-C4'-P energy: -41.024
tors. eta vs tors. theta energy: -78.131
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: 9
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -881.164371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.164371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.904192 (E_RNA)
where:
Base-Base interactions energy: -625.049
where: short stacking energy: -247.138
Base-Backbone interact. energy: 0.300
local terms energy: -257.155079
where:
bonds (distance) C4'-P energy: -48.155
bonds (distance) P-C4' energy: -45.256
flat angles C4'-P-C4' energy: -58.731
flat angles P-C4'-P energy: -37.621
tors. eta vs tors. theta energy: -67.392
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: 1
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -851.732432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.732432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.780050 (E_RNA)
where:
Base-Base interactions energy: -594.514
where: short stacking energy: -240.112
Base-Backbone interact. energy: -0.355
local terms energy: -257.911433
where:
bonds (distance) C4'-P energy: -51.407
bonds (distance) P-C4' energy: -46.534
flat angles C4'-P-C4' energy: -56.920
flat angles P-C4'-P energy: -35.011
tors. eta vs tors. theta energy: -68.039
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: 5, replica: 6
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -862.909713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.909713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.235584 (E_RNA)
where:
Base-Base interactions energy: -597.373
where: short stacking energy: -241.043
Base-Backbone interact. energy: -0.449
local terms energy: -265.413508
where:
bonds (distance) C4'-P energy: -43.531
bonds (distance) P-C4' energy: -49.082
flat angles C4'-P-C4' energy: -63.833
flat angles P-C4'-P energy: -36.339
tors. eta vs tors. theta energy: -72.628
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: 6, replica: 4
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -837.833296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.833296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.482653 (E_RNA)
where:
Base-Base interactions energy: -571.032
where: short stacking energy: -236.444
Base-Backbone interact. energy: 0.065
local terms energy: -267.515094
where:
bonds (distance) C4'-P energy: -46.604
bonds (distance) P-C4' energy: -47.719
flat angles C4'-P-C4' energy: -55.596
flat angles P-C4'-P energy: -41.432
tors. eta vs tors. theta energy: -76.164
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -782.139667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.139667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.887375 (E_RNA)
where:
Base-Base interactions energy: -547.996
where: short stacking energy: -227.373
Base-Backbone interact. energy: -0.510
local terms energy: -234.381733
where:
bonds (distance) C4'-P energy: -46.379
bonds (distance) P-C4' energy: -45.101
flat angles C4'-P-C4' energy: -48.808
flat angles P-C4'-P energy: -32.187
tors. eta vs tors. theta energy: -61.907
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: 8, replica: 7
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -719.017391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.017391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.157784 (E_RNA)
where:
Base-Base interactions energy: -519.176
where: short stacking energy: -214.450
Base-Backbone interact. energy: -1.077
local terms energy: -200.904621
where:
bonds (distance) C4'-P energy: -41.982
bonds (distance) P-C4' energy: -43.682
flat angles C4'-P-C4' energy: -37.761
flat angles P-C4'-P energy: -20.539
tors. eta vs tors. theta energy: -56.940
Dist. restrs. and SS energy: 2.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -684.426287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.426287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.114317 (E_RNA)
where:
Base-Base interactions energy: -486.606
where: short stacking energy: -198.458
Base-Backbone interact. energy: 1.108
local terms energy: -207.616149
where:
bonds (distance) C4'-P energy: -34.768
bonds (distance) P-C4' energy: -48.710
flat angles C4'-P-C4' energy: -48.374
flat angles P-C4'-P energy: -30.060
tors. eta vs tors. theta energy: -45.704
Dist. restrs. and SS energy: 8.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -676.780544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.780544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.897486 (E_RNA)
where:
Base-Base interactions energy: -469.686
where: short stacking energy: -197.548
Base-Backbone interact. energy: 0.956
local terms energy: -212.167703
where:
bonds (distance) C4'-P energy: -41.847
bonds (distance) P-C4' energy: -37.192
flat angles C4'-P-C4' energy: -45.153
flat angles P-C4'-P energy: -31.968
tors. eta vs tors. theta energy: -56.008
Dist. restrs. and SS energy: 4.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -933.242385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.242385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.864152 (E_RNA)
where:
Base-Base interactions energy: -649.564
where: short stacking energy: -259.467
Base-Backbone interact. energy: 1.261
local terms energy: -285.561245
where:
bonds (distance) C4'-P energy: -51.865
bonds (distance) P-C4' energy: -60.185
flat angles C4'-P-C4' energy: -56.898
flat angles P-C4'-P energy: -43.293
tors. eta vs tors. theta energy: -73.320
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: 2, replica: 5
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -909.072997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.072997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.226408 (E_RNA)
where:
Base-Base interactions energy: -620.960
where: short stacking energy: -259.847
Base-Backbone interact. energy: -1.435
local terms energy: -286.831711
where:
bonds (distance) C4'-P energy: -45.261
bonds (distance) P-C4' energy: -56.645
flat angles C4'-P-C4' energy: -63.279
flat angles P-C4'-P energy: -42.856
tors. eta vs tors. theta energy: -78.791
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -890.546169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.546169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.105243 (E_RNA)
where:
Base-Base interactions energy: -629.201
where: short stacking energy: -248.001
Base-Backbone interact. energy: -0.325
local terms energy: -261.579449
where:
bonds (distance) C4'-P energy: -46.537
bonds (distance) P-C4' energy: -49.088
flat angles C4'-P-C4' energy: -56.682
flat angles P-C4'-P energy: -36.110
tors. eta vs tors. theta energy: -73.162
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: 4, replica: 6
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -872.038363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.038363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.319706 (E_RNA)
where:
Base-Base interactions energy: -608.900
where: short stacking energy: -253.594
Base-Backbone interact. energy: -0.127
local terms energy: -263.292909
where:
bonds (distance) C4'-P energy: -34.111
bonds (distance) P-C4' energy: -52.512
flat angles C4'-P-C4' energy: -57.213
flat angles P-C4'-P energy: -46.131
tors. eta vs tors. theta energy: -73.325
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: 5, replica: 1
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -845.263696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.263696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.489899 (E_RNA)
where:
Base-Base interactions energy: -585.631
where: short stacking energy: -237.148
Base-Backbone interact. energy: -0.264
local terms energy: -259.595795
where:
bonds (distance) C4'-P energy: -46.904
bonds (distance) P-C4' energy: -54.641
flat angles C4'-P-C4' energy: -53.671
flat angles P-C4'-P energy: -36.744
tors. eta vs tors. theta energy: -67.635
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -825.402491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.402491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.252145 (E_RNA)
where:
Base-Base interactions energy: -582.862
where: short stacking energy: -229.434
Base-Backbone interact. energy: -1.347
local terms energy: -242.043584
where:
bonds (distance) C4'-P energy: -47.150
bonds (distance) P-C4' energy: -42.746
flat angles C4'-P-C4' energy: -51.999
flat angles P-C4'-P energy: -31.404
tors. eta vs tors. theta energy: -68.744
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: 3
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -782.949545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.949545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.484115 (E_RNA)
where:
Base-Base interactions energy: -558.941
where: short stacking energy: -222.330
Base-Backbone interact. energy: -0.128
local terms energy: -224.414863
where:
bonds (distance) C4'-P energy: -50.833
bonds (distance) P-C4' energy: -37.344
flat angles C4'-P-C4' energy: -46.688
flat angles P-C4'-P energy: -33.171
tors. eta vs tors. theta energy: -56.379
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: 8, replica: 7
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -744.346657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.346657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.650388 (E_RNA)
where:
Base-Base interactions energy: -524.791
where: short stacking energy: -237.051
Base-Backbone interact. energy: -0.822
local terms energy: -220.037004
where:
bonds (distance) C4'-P energy: -45.547
bonds (distance) P-C4' energy: -40.931
flat angles C4'-P-C4' energy: -38.265
flat angles P-C4'-P energy: -28.666
tors. eta vs tors. theta energy: -66.627
Dist. restrs. and SS energy: 1.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -725.275154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.275154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.713713 (E_RNA)
where:
Base-Base interactions energy: -505.353
where: short stacking energy: -203.212
Base-Backbone interact. energy: -0.799
local terms energy: -220.561651
where:
bonds (distance) C4'-P energy: -43.180
bonds (distance) P-C4' energy: -42.547
flat angles C4'-P-C4' energy: -49.405
flat angles P-C4'-P energy: -29.523
tors. eta vs tors. theta energy: -55.905
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: 10, replica: 2
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -705.185397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.185397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.376153 (E_RNA)
where:
Base-Base interactions energy: -506.911
where: short stacking energy: -202.977
Base-Backbone interact. energy: 3.088
local terms energy: -205.553812
where:
bonds (distance) C4'-P energy: -33.858
bonds (distance) P-C4' energy: -40.407
flat angles C4'-P-C4' energy: -49.360
flat angles P-C4'-P energy: -27.859
tors. eta vs tors. theta energy: -54.070
Dist. restrs. and SS energy: 4.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -940.773778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.773778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.446312 (E_RNA)
where:
Base-Base interactions energy: -654.416
where: short stacking energy: -275.924
Base-Backbone interact. energy: -0.607
local terms energy: -286.422896
where:
bonds (distance) C4'-P energy: -54.596
bonds (distance) P-C4' energy: -54.705
flat angles C4'-P-C4' energy: -51.077
flat angles P-C4'-P energy: -46.917
tors. eta vs tors. theta energy: -79.128
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: 2, replica: 5
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -903.288719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.288719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.597540 (E_RNA)
where:
Base-Base interactions energy: -637.109
where: short stacking energy: -260.438
Base-Backbone interact. energy: 1.999
local terms energy: -268.487843
where:
bonds (distance) C4'-P energy: -49.386
bonds (distance) P-C4' energy: -53.565
flat angles C4'-P-C4' energy: -53.168
flat angles P-C4'-P energy: -34.990
tors. eta vs tors. theta energy: -77.379
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -897.632285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.632285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.508685 (E_RNA)
where:
Base-Base interactions energy: -625.237
where: short stacking energy: -258.250
Base-Backbone interact. energy: -0.351
local terms energy: -272.921146
where:
bonds (distance) C4'-P energy: -53.551
bonds (distance) P-C4' energy: -46.747
flat angles C4'-P-C4' energy: -49.625
flat angles P-C4'-P energy: -43.835
tors. eta vs tors. theta energy: -79.163
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: 4, replica: 6
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -879.336533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.336533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.640620 (E_RNA)
where:
Base-Base interactions energy: -620.021
where: short stacking energy: -252.739
Base-Backbone interact. energy: -0.301
local terms energy: -259.319040
where:
bonds (distance) C4'-P energy: -46.533
bonds (distance) P-C4' energy: -45.557
flat angles C4'-P-C4' energy: -54.267
flat angles P-C4'-P energy: -38.728
tors. eta vs tors. theta energy: -74.233
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -842.824316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.824316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.390067 (E_RNA)
where:
Base-Base interactions energy: -588.176
where: short stacking energy: -229.899
Base-Backbone interact. energy: -0.779
local terms energy: -257.434931
where:
bonds (distance) C4'-P energy: -50.936
bonds (distance) P-C4' energy: -49.043
flat angles C4'-P-C4' energy: -56.156
flat angles P-C4'-P energy: -35.854
tors. eta vs tors. theta energy: -65.447
Dist. restrs. and SS energy: 3.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -824.833088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.833088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.089870 (E_RNA)
where:
Base-Base interactions energy: -579.894
where: short stacking energy: -237.069
Base-Backbone interact. energy: -0.130
local terms energy: -245.066178
where:
bonds (distance) C4'-P energy: -46.373
bonds (distance) P-C4' energy: -38.039
flat angles C4'-P-C4' energy: -53.627
flat angles P-C4'-P energy: -35.693
tors. eta vs tors. theta energy: -71.334
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -749.360081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.360081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.840107 (E_RNA)
where:
Base-Base interactions energy: -515.263
where: short stacking energy: -215.250
Base-Backbone interact. energy: -0.603
local terms energy: -236.973382
where:
bonds (distance) C4'-P energy: -53.337
bonds (distance) P-C4' energy: -37.566
flat angles C4'-P-C4' energy: -54.479
flat angles P-C4'-P energy: -34.106
tors. eta vs tors. theta energy: -57.484
Dist. restrs. and SS energy: 3.480 (S_DIST_RNA)
chem. 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: -732.317723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.317723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.848286 (E_RNA)
where:
Base-Base interactions energy: -527.458
where: short stacking energy: -208.863
Base-Backbone interact. energy: -0.144
local terms energy: -205.246409
where:
bonds (distance) C4'-P energy: -41.596
bonds (distance) P-C4' energy: -35.921
flat angles C4'-P-C4' energy: -44.994
flat angles P-C4'-P energy: -32.335
tors. eta vs tors. theta energy: -50.400
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -744.357517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.357517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.306684 (E_RNA)
where:
Base-Base interactions energy: -540.940
where: short stacking energy: -208.555
Base-Backbone interact. energy: -0.085
local terms energy: -204.281336
where:
bonds (distance) C4'-P energy: -35.788
bonds (distance) P-C4' energy: -38.726
flat angles C4'-P-C4' energy: -40.688
flat angles P-C4'-P energy: -33.178
tors. eta vs tors. theta energy: -55.902
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: 10, replica: 10
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -707.513128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.513128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.112838 (E_RNA)
where:
Base-Base interactions energy: -503.317
where: short stacking energy: -202.510
Base-Backbone interact. energy: -1.053
local terms energy: -207.743484
where:
bonds (distance) C4'-P energy: -36.817
bonds (distance) P-C4' energy: -41.023
flat angles C4'-P-C4' energy: -44.285
flat angles P-C4'-P energy: -29.252
tors. eta vs tors. theta energy: -56.367
Dist. restrs. and SS energy: 4.600 (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: 63
Temperature: 0.900000
Total energy: -937.092721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.092721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.350630 (E_RNA)
where:
Base-Base interactions energy: -660.265
where: short stacking energy: -273.590
Base-Backbone interact. energy: -0.445
local terms energy: -276.640198
where:
bonds (distance) C4'-P energy: -52.786
bonds (distance) P-C4' energy: -48.165
flat angles C4'-P-C4' energy: -56.967
flat angles P-C4'-P energy: -40.602
tors. eta vs tors. theta energy: -78.120
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -912.476531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.476531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.206319 (E_RNA)
where:
Base-Base interactions energy: -640.175
where: short stacking energy: -255.722
Base-Backbone interact. energy: -0.220
local terms energy: -272.811677
where:
bonds (distance) C4'-P energy: -51.234
bonds (distance) P-C4' energy: -53.084
flat angles C4'-P-C4' energy: -62.825
flat angles P-C4'-P energy: -30.919
tors. eta vs tors. theta energy: -74.750
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: 9
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -904.110153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.110153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.963638 (E_RNA)
where:
Base-Base interactions energy: -636.803
where: short stacking energy: -255.936
Base-Backbone interact. energy: -0.973
local terms energy: -267.187160
where:
bonds (distance) C4'-P energy: -46.974
bonds (distance) P-C4' energy: -59.865
flat angles C4'-P-C4' energy: -52.448
flat angles P-C4'-P energy: -36.335
tors. eta vs tors. theta energy: -71.564
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: 6
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -860.105154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.105154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.740333 (E_RNA)
where:
Base-Base interactions energy: -596.037
where: short stacking energy: -254.456
Base-Backbone interact. energy: -0.752
local terms energy: -263.951594
where:
bonds (distance) C4'-P energy: -53.989
bonds (distance) P-C4' energy: -50.269
flat angles C4'-P-C4' energy: -59.283
flat angles P-C4'-P energy: -35.499
tors. eta vs tors. theta energy: -64.911
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: 5, replica: 1
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -869.904183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.904183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.222185 (E_RNA)
where:
Base-Base interactions energy: -623.649
where: short stacking energy: -263.998
Base-Backbone interact. energy: -1.677
local terms energy: -244.896093
where:
bonds (distance) C4'-P energy: -46.091
bonds (distance) P-C4' energy: -33.678
flat angles C4'-P-C4' energy: -54.442
flat angles P-C4'-P energy: -33.922
tors. eta vs tors. theta energy: -76.761
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: 4
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -810.106527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.106527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.284074 (E_RNA)
where:
Base-Base interactions energy: -570.641
where: short stacking energy: -221.338
Base-Backbone interact. energy: -1.206
local terms energy: -239.436398
where:
bonds (distance) C4'-P energy: -40.096
bonds (distance) P-C4' energy: -45.270
flat angles C4'-P-C4' energy: -52.363
flat angles P-C4'-P energy: -34.897
tors. eta vs tors. theta energy: -66.810
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: 7, replica: 7
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -760.800415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.800415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.302526 (E_RNA)
where:
Base-Base interactions energy: -534.937
where: short stacking energy: -216.879
Base-Backbone interact. energy: -2.119
local terms energy: -224.246594
where:
bonds (distance) C4'-P energy: -45.411
bonds (distance) P-C4' energy: -45.163
flat angles C4'-P-C4' energy: -51.734
flat angles P-C4'-P energy: -28.826
tors. eta vs tors. theta energy: -53.112
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: 8, replica: 2
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -756.209099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.209099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.884370 (E_RNA)
where:
Base-Base interactions energy: -535.727
where: short stacking energy: -224.861
Base-Backbone interact. energy: 1.838
local terms energy: -223.995629
where:
bonds (distance) C4'-P energy: -45.516
bonds (distance) P-C4' energy: -34.060
flat angles C4'-P-C4' energy: -48.076
flat angles P-C4'-P energy: -36.827
tors. eta vs tors. theta energy: -59.517
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: 9, replica: 3
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -732.133318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.133318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.683314 (E_RNA)
where:
Base-Base interactions energy: -522.655
where: short stacking energy: -216.606
Base-Backbone interact. energy: -0.783
local terms energy: -209.245417
where:
bonds (distance) C4'-P energy: -40.550
bonds (distance) P-C4' energy: -37.281
flat angles C4'-P-C4' energy: -52.077
flat angles P-C4'-P energy: -26.359
tors. eta vs tors. theta energy: -52.979
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: 10, replica: 10
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -679.458360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.458360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.058274 (E_RNA)
where:
Base-Base interactions energy: -500.908
where: short stacking energy: -197.379
Base-Backbone interact. energy: -0.243
local terms energy: -178.907413
where:
bonds (distance) C4'-P energy: -40.149
bonds (distance) P-C4' energy: -34.467
flat angles C4'-P-C4' energy: -41.065
flat angles P-C4'-P energy: -10.695
tors. eta vs tors. theta energy: -52.530
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: 1, replica: 8
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -930.112431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.112431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.622786 (E_RNA)
where:
Base-Base interactions energy: -656.921
where: short stacking energy: -271.586
Base-Backbone interact. energy: -0.174
local terms energy: -273.528252
where:
bonds (distance) C4'-P energy: -53.432
bonds (distance) P-C4' energy: -51.290
flat angles C4'-P-C4' energy: -56.945
flat angles P-C4'-P energy: -30.218
tors. eta vs tors. theta energy: -81.644
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: 5
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -909.496717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.496717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.765405 (E_RNA)
where:
Base-Base interactions energy: -635.909
where: short stacking energy: -273.485
Base-Backbone interact. energy: -0.549
local terms energy: -273.307381
where:
bonds (distance) C4'-P energy: -44.214
bonds (distance) P-C4' energy: -55.765
flat angles C4'-P-C4' energy: -56.113
flat angles P-C4'-P energy: -36.557
tors. eta vs tors. theta energy: -80.658
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -885.726531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.726531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.013484 (E_RNA)
where:
Base-Base interactions energy: -626.767
where: short stacking energy: -251.781
Base-Backbone interact. energy: -0.292
local terms energy: -258.954924
where:
bonds (distance) C4'-P energy: -48.831
bonds (distance) P-C4' energy: -46.083
flat angles C4'-P-C4' energy: -57.177
flat angles P-C4'-P energy: -39.260
tors. eta vs tors. theta energy: -67.604
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -891.296731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.296731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.175854 (E_RNA)
where:
Base-Base interactions energy: -637.967
where: short stacking energy: -263.404
Base-Backbone interact. energy: -1.212
local terms energy: -252.996826
where:
bonds (distance) C4'-P energy: -44.393
bonds (distance) P-C4' energy: -46.531
flat angles C4'-P-C4' energy: -57.848
flat angles P-C4'-P energy: -32.462
tors. eta vs tors. theta energy: -71.763
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: 5, replica: 1
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -878.315269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.315269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.616143 (E_RNA)
where:
Base-Base interactions energy: -614.655
where: short stacking energy: -247.749
Base-Backbone interact. energy: 0.124
local terms energy: -264.085519
where:
bonds (distance) C4'-P energy: -45.699
bonds (distance) P-C4' energy: -42.763
flat angles C4'-P-C4' energy: -52.474
flat angles P-C4'-P energy: -48.380
tors. eta vs tors. theta energy: -74.768
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -815.770281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.770281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.161117 (E_RNA)
where:
Base-Base interactions energy: -577.623
where: short stacking energy: -233.646
Base-Backbone interact. energy: -0.724
local terms energy: -237.814280
where:
bonds (distance) C4'-P energy: -42.476
bonds (distance) P-C4' energy: -41.240
flat angles C4'-P-C4' energy: -44.953
flat angles P-C4'-P energy: -40.231
tors. eta vs tors. theta energy: -68.915
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -762.996098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.996098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.499701 (E_RNA)
where:
Base-Base interactions energy: -537.229
where: short stacking energy: -220.550
Base-Backbone interact. energy: 0.773
local terms energy: -227.043874
where:
bonds (distance) C4'-P energy: -38.470
bonds (distance) P-C4' energy: -47.387
flat angles C4'-P-C4' energy: -48.045
flat angles P-C4'-P energy: -31.542
tors. eta vs tors. theta energy: -61.599
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -732.583304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.583304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.583421 (E_RNA)
where:
Base-Base interactions energy: -519.283
where: short stacking energy: -221.889
Base-Backbone interact. energy: -0.908
local terms energy: -213.392008
where:
bonds (distance) C4'-P energy: -34.838
bonds (distance) P-C4' energy: -37.189
flat angles C4'-P-C4' energy: -51.438
flat angles P-C4'-P energy: -31.973
tors. eta vs tors. theta energy: -57.954
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: 9, replica: 10
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -722.222396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.222396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.767625 (E_RNA)
where:
Base-Base interactions energy: -527.594
where: short stacking energy: -205.322
Base-Backbone interact. energy: -1.092
local terms energy: -195.081123
where:
bonds (distance) C4'-P energy: -32.591
bonds (distance) P-C4' energy: -46.128
flat angles C4'-P-C4' energy: -44.257
flat angles P-C4'-P energy: -20.710
tors. eta vs tors. theta energy: -51.395
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: 10, replica: 3
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -718.601781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.601781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.850782 (E_RNA)
where:
Base-Base interactions energy: -505.334
where: short stacking energy: -200.450
Base-Backbone interact. energy: -0.911
local terms energy: -212.605365
where:
bonds (distance) C4'-P energy: -42.647
bonds (distance) P-C4' energy: -37.787
flat angles C4'-P-C4' energy: -48.087
flat angles P-C4'-P energy: -28.951
tors. eta vs tors. theta energy: -55.133
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -931.759414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.759414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.439542 (E_RNA)
where:
Base-Base interactions energy: -659.452
where: short stacking energy: -275.257
Base-Backbone interact. energy: 0.060
local terms energy: -273.047936
where:
bonds (distance) C4'-P energy: -49.500
bonds (distance) P-C4' energy: -57.637
flat angles C4'-P-C4' energy: -50.472
flat angles P-C4'-P energy: -37.619
tors. eta vs tors. theta energy: -77.820
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: 2, replica: 5
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -897.380402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.380402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.527136 (E_RNA)
where:
Base-Base interactions energy: -631.140
where: short stacking energy: -252.766
Base-Backbone interact. energy: -0.668
local terms energy: -265.718764
where:
bonds (distance) C4'-P energy: -47.410
bonds (distance) P-C4' energy: -47.549
flat angles C4'-P-C4' energy: -54.272
flat angles P-C4'-P energy: -49.660
tors. eta vs tors. theta energy: -66.828
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -880.393816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.393816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.983726 (E_RNA)
where:
Base-Base interactions energy: -626.034
where: short stacking energy: -257.796
Base-Backbone interact. energy: -0.661
local terms energy: -254.288499
where:
bonds (distance) C4'-P energy: -46.762
bonds (distance) P-C4' energy: -39.681
flat angles C4'-P-C4' energy: -58.276
flat angles P-C4'-P energy: -36.399
tors. eta vs tors. theta energy: -73.170
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: 4, replica: 9
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -856.510288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.510288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.080793 (E_RNA)
where:
Base-Base interactions energy: -594.593
where: short stacking energy: -240.314
Base-Backbone interact. energy: -0.685
local terms energy: -261.802771
where:
bonds (distance) C4'-P energy: -43.334
bonds (distance) P-C4' energy: -54.219
flat angles C4'-P-C4' energy: -56.705
flat angles P-C4'-P energy: -37.728
tors. eta vs tors. theta energy: -69.817
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: 5, replica: 1
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -839.408551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.408551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.870334 (E_RNA)
where:
Base-Base interactions energy: -602.576
where: short stacking energy: -245.491
Base-Backbone interact. energy: -0.640
local terms energy: -236.654580
where:
bonds (distance) C4'-P energy: -45.577
bonds (distance) P-C4' energy: -31.108
flat angles C4'-P-C4' energy: -56.933
flat angles P-C4'-P energy: -36.382
tors. eta vs tors. theta energy: -66.656
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: 6, replica: 2
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -788.775447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.775447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.524290 (E_RNA)
where:
Base-Base interactions energy: -550.103
where: short stacking energy: -223.238
Base-Backbone interact. energy: -0.865
local terms energy: -238.556324
where:
bonds (distance) C4'-P energy: -44.985
bonds (distance) P-C4' energy: -42.119
flat angles C4'-P-C4' energy: -48.825
flat angles P-C4'-P energy: -39.525
tors. eta vs tors. theta energy: -63.102
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -771.919660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.919660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.570480 (E_RNA)
where:
Base-Base interactions energy: -537.830
where: short stacking energy: -219.123
Base-Backbone interact. energy: 1.515
local terms energy: -236.255063
where:
bonds (distance) C4'-P energy: -45.084
bonds (distance) P-C4' energy: -51.632
flat angles C4'-P-C4' energy: -53.724
flat angles P-C4'-P energy: -31.869
tors. eta vs tors. theta energy: -53.946
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: 8, replica: 10
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -727.697026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.697026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.649115 (E_RNA)
where:
Base-Base interactions energy: -516.063
where: short stacking energy: -214.109
Base-Backbone interact. energy: -0.561
local terms energy: -212.025064
where:
bonds (distance) C4'-P energy: -39.997
bonds (distance) P-C4' energy: -41.829
flat angles C4'-P-C4' energy: -45.680
flat angles P-C4'-P energy: -30.817
tors. eta vs tors. theta energy: -53.702
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: 9, replica: 7
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -750.478802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.478802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.886044 (E_RNA)
where:
Base-Base interactions energy: -513.019
where: short stacking energy: -210.604
Base-Backbone interact. energy: -1.708
local terms energy: -237.158889
where:
bonds (distance) C4'-P energy: -46.105
bonds (distance) P-C4' energy: -46.992
flat angles C4'-P-C4' energy: -53.037
flat angles P-C4'-P energy: -26.987
tors. eta vs tors. theta energy: -64.037
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: 10, replica: 3
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -699.118426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.118426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.459833 (E_RNA)
where:
Base-Base interactions energy: -495.931
where: short stacking energy: -189.514
Base-Backbone interact. energy: -0.803
local terms energy: -204.726201
where:
bonds (distance) C4'-P energy: -50.885
bonds (distance) P-C4' energy: -49.234
flat angles C4'-P-C4' energy: -32.386
flat angles P-C4'-P energy: -20.795
tors. eta vs tors. theta energy: -51.427
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: 1, replica: 8
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -932.913144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.913144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.371841 (E_RNA)
where:
Base-Base interactions energy: -657.050
where: short stacking energy: -275.923
Base-Backbone interact. energy: -0.424
local terms energy: -275.897404
where:
bonds (distance) C4'-P energy: -55.430
bonds (distance) P-C4' energy: -50.732
flat angles C4'-P-C4' energy: -54.040
flat angles P-C4'-P energy: -39.246
tors. eta vs tors. theta energy: -76.449
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: 2, replica: 5
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -905.415257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.415257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.685203 (E_RNA)
where:
Base-Base interactions energy: -643.494
where: short stacking energy: -271.566
Base-Backbone interact. energy: -1.801
local terms energy: -260.390145
where:
bonds (distance) C4'-P energy: -50.134
bonds (distance) P-C4' energy: -41.086
flat angles C4'-P-C4' energy: -56.451
flat angles P-C4'-P energy: -36.797
tors. eta vs tors. theta energy: -75.921
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -890.469702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.469702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.885673 (E_RNA)
where:
Base-Base interactions energy: -624.674
where: short stacking energy: -271.199
Base-Backbone interact. energy: -1.061
local terms energy: -265.151049
where:
bonds (distance) C4'-P energy: -43.943
bonds (distance) P-C4' energy: -45.550
flat angles C4'-P-C4' energy: -58.528
flat angles P-C4'-P energy: -37.733
tors. eta vs tors. theta energy: -79.397
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -848.449590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.449590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.850310 (E_RNA)
where:
Base-Base interactions energy: -617.481
where: short stacking energy: -244.326
Base-Backbone interact. energy: -0.375
local terms energy: -230.993539
where:
bonds (distance) C4'-P energy: -35.965
bonds (distance) P-C4' energy: -43.028
flat angles C4'-P-C4' energy: -54.984
flat angles P-C4'-P energy: -32.049
tors. eta vs tors. theta energy: -64.967
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -806.205383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.205383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.714912 (E_RNA)
where:
Base-Base interactions energy: -561.978
where: short stacking energy: -221.363
Base-Backbone interact. energy: -0.528
local terms energy: -244.209119
where:
bonds (distance) C4'-P energy: -40.990
bonds (distance) P-C4' energy: -45.176
flat angles C4'-P-C4' energy: -53.623
flat angles P-C4'-P energy: -39.367
tors. eta vs tors. theta energy: -65.053
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -830.631332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.631332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.664374 (E_RNA)
where:
Base-Base interactions energy: -585.483
where: short stacking energy: -234.454
Base-Backbone interact. energy: -0.906
local terms energy: -245.274442
where:
bonds (distance) C4'-P energy: -47.725
bonds (distance) P-C4' energy: -51.224
flat angles C4'-P-C4' energy: -60.245
flat angles P-C4'-P energy: -19.305
tors. eta vs tors. theta energy: -66.776
Dist. restrs. and SS energy: 1.033 (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: 66
Temperature: 1.200000
Total energy: -760.851276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.851276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.918621 (E_RNA)
where:
Base-Base interactions energy: -555.260
where: short stacking energy: -225.436
Base-Backbone interact. energy: 3.117
local terms energy: -209.775548
where:
bonds (distance) C4'-P energy: -31.225
bonds (distance) P-C4' energy: -42.285
flat angles C4'-P-C4' energy: -42.678
flat angles P-C4'-P energy: -31.472
tors. eta vs tors. theta energy: -62.115
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: 8, replica: 10
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -719.699656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.699656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.327697 (E_RNA)
where:
Base-Base interactions energy: -520.098
where: short stacking energy: -199.059
Base-Backbone interact. energy: 0.597
local terms energy: -200.826253
where:
bonds (distance) C4'-P energy: -46.381
bonds (distance) P-C4' energy: -40.051
flat angles C4'-P-C4' energy: -38.687
flat angles P-C4'-P energy: -32.829
tors. eta vs tors. theta energy: -42.877
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -720.450267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.450267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.647376 (E_RNA)
where:
Base-Base interactions energy: -509.709
where: short stacking energy: -204.099
Base-Backbone interact. energy: -1.461
local terms energy: -213.477470
where:
bonds (distance) C4'-P energy: -37.623
bonds (distance) P-C4' energy: -33.200
flat angles C4'-P-C4' energy: -48.728
flat angles P-C4'-P energy: -37.340
tors. eta vs tors. theta energy: -56.587
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: 66
Temperature: 1.350000
Total energy: -708.519868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.519868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.127609 (E_RNA)
where:
Base-Base interactions energy: -498.900
where: short stacking energy: -189.271
Base-Backbone interact. energy: -2.303
local terms energy: -208.923656
where:
bonds (distance) C4'-P energy: -37.453
bonds (distance) P-C4' energy: -51.449
flat angles C4'-P-C4' energy: -37.037
flat angles P-C4'-P energy: -31.128
tors. eta vs tors. theta energy: -51.856
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: 1, replica: 8
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -936.886504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.886504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.448519 (E_RNA)
where:
Base-Base interactions energy: -663.132
where: short stacking energy: -267.627
Base-Backbone interact. energy: -0.742
local terms energy: -273.575058
where:
bonds (distance) C4'-P energy: -48.101
bonds (distance) P-C4' energy: -54.519
flat angles C4'-P-C4' energy: -53.994
flat angles P-C4'-P energy: -38.616
tors. eta vs tors. theta energy: -78.345
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: 2, replica: 6
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -890.823025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.823025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.197499 (E_RNA)
where:
Base-Base interactions energy: -610.638
where: short stacking energy: -256.832
Base-Backbone interact. energy: -0.178
local terms energy: -280.381727
where:
bonds (distance) C4'-P energy: -49.643
bonds (distance) P-C4' energy: -59.841
flat angles C4'-P-C4' energy: -58.687
flat angles P-C4'-P energy: -38.391
tors. eta vs tors. theta energy: -73.820
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -891.358143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.358143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.043870 (E_RNA)
where:
Base-Base interactions energy: -625.083
where: short stacking energy: -272.145
Base-Backbone interact. energy: -1.317
local terms energy: -266.644166
where:
bonds (distance) C4'-P energy: -47.971
bonds (distance) P-C4' energy: -40.833
flat angles C4'-P-C4' energy: -64.425
flat angles P-C4'-P energy: -39.273
tors. eta vs tors. theta energy: -74.142
Dist. restrs. and SS energy: 1.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -844.937423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.937423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.630943 (E_RNA)
where:
Base-Base interactions energy: -600.063
where: short stacking energy: -234.835
Base-Backbone interact. energy: 0.929
local terms energy: -246.497686
where:
bonds (distance) C4'-P energy: -49.051
bonds (distance) P-C4' energy: -43.241
flat angles C4'-P-C4' energy: -47.170
flat angles P-C4'-P energy: -36.976
tors. eta vs tors. theta energy: -70.059
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: 2
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -805.953288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.953288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.016795 (E_RNA)
where:
Base-Base interactions energy: -569.840
where: short stacking energy: -220.281
Base-Backbone interact. energy: -0.586
local terms energy: -236.591290
where:
bonds (distance) C4'-P energy: -48.566
bonds (distance) P-C4' energy: -48.393
flat angles C4'-P-C4' energy: -49.478
flat angles P-C4'-P energy: -33.210
tors. eta vs tors. theta energy: -56.945
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: 1
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -822.363913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.363913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.908750 (E_RNA)
where:
Base-Base interactions energy: -586.896
where: short stacking energy: -236.053
Base-Backbone interact. energy: 0.979
local terms energy: -236.991771
where:
bonds (distance) C4'-P energy: -36.187
bonds (distance) P-C4' energy: -44.166
flat angles C4'-P-C4' energy: -50.689
flat angles P-C4'-P energy: -38.846
tors. eta vs tors. theta energy: -67.105
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: 7, replica: 4
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -811.896044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.896044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.270266 (E_RNA)
where:
Base-Base interactions energy: -576.392
where: short stacking energy: -239.118
Base-Backbone interact. energy: -0.144
local terms energy: -235.733824
where:
bonds (distance) C4'-P energy: -36.243
bonds (distance) P-C4' energy: -41.878
flat angles C4'-P-C4' energy: -54.119
flat angles P-C4'-P energy: -36.484
tors. eta vs tors. theta energy: -67.011
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -741.975671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.975671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.456278 (E_RNA)
where:
Base-Base interactions energy: -509.683
where: short stacking energy: -209.465
Base-Backbone interact. energy: -1.088
local terms energy: -234.686093
where:
bonds (distance) C4'-P energy: -41.512
bonds (distance) P-C4' energy: -47.914
flat angles C4'-P-C4' energy: -54.146
flat angles P-C4'-P energy: -29.479
tors. eta vs tors. theta energy: -61.635
Dist. restrs. and SS energy: 3.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -684.425279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.425279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.159376 (E_RNA)
where:
Base-Base interactions energy: -490.497
where: short stacking energy: -174.678
Base-Backbone interact. energy: -0.750
local terms energy: -195.911909
where:
bonds (distance) C4'-P energy: -33.754
bonds (distance) P-C4' energy: -40.291
flat angles C4'-P-C4' energy: -45.459
flat angles P-C4'-P energy: -32.653
tors. eta vs tors. theta energy: -43.755
Dist. restrs. and SS energy: 2.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -706.843054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.843054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.608097 (E_RNA)
where:
Base-Base interactions energy: -519.322
where: short stacking energy: -194.823
Base-Backbone interact. energy: -0.714
local terms energy: -187.572828
where:
bonds (distance) C4'-P energy: -29.938
bonds (distance) P-C4' energy: -39.823
flat angles C4'-P-C4' energy: -42.248
flat angles P-C4'-P energy: -25.438
tors. eta vs tors. theta energy: -50.126
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: 1, replica: 8
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -932.839292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.839292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.613924 (E_RNA)
where:
Base-Base interactions energy: -651.819
where: short stacking energy: -277.610
Base-Backbone interact. energy: -0.209
local terms energy: -281.586038
where:
bonds (distance) C4'-P energy: -53.724
bonds (distance) P-C4' energy: -52.477
flat angles C4'-P-C4' energy: -63.025
flat angles P-C4'-P energy: -30.735
tors. eta vs tors. theta energy: -81.625
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: 6
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -905.798067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.798067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.365097 (E_RNA)
where:
Base-Base interactions energy: -634.188
where: short stacking energy: -253.448
Base-Backbone interact. energy: -0.284
local terms energy: -271.893196
where:
bonds (distance) C4'-P energy: -54.281
bonds (distance) P-C4' energy: -49.144
flat angles C4'-P-C4' energy: -53.553
flat angles P-C4'-P energy: -36.790
tors. eta vs tors. theta energy: -78.125
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: 3, replica: 5
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -885.567848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.567848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.041874 (E_RNA)
where:
Base-Base interactions energy: -625.544
where: short stacking energy: -258.012
Base-Backbone interact. energy: -1.786
local terms energy: -258.712233
where:
bonds (distance) C4'-P energy: -44.167
bonds (distance) P-C4' energy: -48.113
flat angles C4'-P-C4' energy: -53.487
flat angles P-C4'-P energy: -37.914
tors. eta vs tors. theta energy: -75.031
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: 4, replica: 9
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -843.271983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.271983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.293987 (E_RNA)
where:
Base-Base interactions energy: -603.265
where: short stacking energy: -245.782
Base-Backbone interact. energy: -0.862
local terms energy: -240.167276
where:
bonds (distance) C4'-P energy: -40.118
bonds (distance) P-C4' energy: -46.126
flat angles C4'-P-C4' energy: -49.615
flat angles P-C4'-P energy: -35.732
tors. eta vs tors. theta energy: -68.576
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: 5, replica: 1
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -851.180460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.180460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.391692 (E_RNA)
where:
Base-Base interactions energy: -606.357
where: short stacking energy: -253.178
Base-Backbone interact. energy: -0.768
local terms energy: -244.266126
where:
bonds (distance) C4'-P energy: -44.230
bonds (distance) P-C4' energy: -48.447
flat angles C4'-P-C4' energy: -54.181
flat angles P-C4'-P energy: -28.824
tors. eta vs tors. theta energy: -68.583
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -808.331174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.331174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.473946 (E_RNA)
where:
Base-Base interactions energy: -579.284
where: short stacking energy: -235.185
Base-Backbone interact. energy: -0.635
local terms energy: -229.554037
where:
bonds (distance) C4'-P energy: -43.585
bonds (distance) P-C4' energy: -44.511
flat angles C4'-P-C4' energy: -44.075
flat angles P-C4'-P energy: -32.574
tors. eta vs tors. theta energy: -64.810
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: 7, replica: 4
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -789.132874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.132874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.421970 (E_RNA)
where:
Base-Base interactions energy: -547.324
where: short stacking energy: -225.596
Base-Backbone interact. energy: -0.667
local terms energy: -241.430786
where:
bonds (distance) C4'-P energy: -50.251
bonds (distance) P-C4' energy: -42.221
flat angles C4'-P-C4' energy: -49.133
flat angles P-C4'-P energy: -34.486
tors. eta vs tors. theta energy: -65.340
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -751.148820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.148820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.335425 (E_RNA)
where:
Base-Base interactions energy: -526.668
where: short stacking energy: -219.903
Base-Backbone interact. energy: -2.228
local terms energy: -224.439633
where:
bonds (distance) C4'-P energy: -32.460
bonds (distance) P-C4' energy: -55.268
flat angles C4'-P-C4' energy: -46.641
flat angles P-C4'-P energy: -24.416
tors. eta vs tors. theta energy: -65.654
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: 3
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -728.006884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.006884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.627222 (E_RNA)
where:
Base-Base interactions energy: -505.839
where: short stacking energy: -203.464
Base-Backbone interact. energy: -0.082
local terms energy: -222.706533
where:
bonds (distance) C4'-P energy: -33.508
bonds (distance) P-C4' energy: -41.912
flat angles C4'-P-C4' energy: -54.226
flat angles P-C4'-P energy: -34.079
tors. eta vs tors. theta energy: -58.982
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: 10, replica: 10
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -646.323734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.323734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.766307 (E_RNA)
where:
Base-Base interactions energy: -457.534
where: short stacking energy: -186.096
Base-Backbone interact. energy: -0.460
local terms energy: -191.772069
where:
bonds (distance) C4'-P energy: -37.918
bonds (distance) P-C4' energy: -44.012
flat angles C4'-P-C4' energy: -38.254
flat angles P-C4'-P energy: -34.938
tors. eta vs tors. theta energy: -36.650
Dist. restrs. and SS energy: 3.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -936.760802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.760802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.488920 (E_RNA)
where:
Base-Base interactions energy: -645.213
where: short stacking energy: -273.201
Base-Backbone interact. energy: -0.379
local terms energy: -291.896411
where:
bonds (distance) C4'-P energy: -50.768
bonds (distance) P-C4' energy: -60.335
flat angles C4'-P-C4' energy: -57.876
flat angles P-C4'-P energy: -44.296
tors. eta vs tors. theta energy: -78.623
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: 2, replica: 6
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -899.768136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.768136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.090474 (E_RNA)
where:
Base-Base interactions energy: -627.105
where: short stacking energy: -260.386
Base-Backbone interact. energy: -0.846
local terms energy: -274.140233
where:
bonds (distance) C4'-P energy: -52.030
bonds (distance) P-C4' energy: -51.605
flat angles C4'-P-C4' energy: -61.766
flat angles P-C4'-P energy: -34.344
tors. eta vs tors. theta energy: -74.395
Dist. restrs. and SS energy: 2.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -910.236853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.236853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.771727 (E_RNA)
where:
Base-Base interactions energy: -629.491
where: short stacking energy: -279.170
Base-Backbone interact. energy: -1.285
local terms energy: -279.995780
where:
bonds (distance) C4'-P energy: -45.822
bonds (distance) P-C4' energy: -49.541
flat angles C4'-P-C4' energy: -55.179
flat angles P-C4'-P energy: -44.916
tors. eta vs tors. theta energy: -84.539
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: 4, replica: 9
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -863.676622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.676622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.470709 (E_RNA)
where:
Base-Base interactions energy: -612.470
where: short stacking energy: -240.301
Base-Backbone interact. energy: -1.067
local terms energy: -250.933298
where:
bonds (distance) C4'-P energy: -49.231
bonds (distance) P-C4' energy: -44.763
flat angles C4'-P-C4' energy: -51.341
flat angles P-C4'-P energy: -35.751
tors. eta vs tors. theta energy: -69.847
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: 5, replica: 1
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -845.181466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.181466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.097176 (E_RNA)
where:
Base-Base interactions energy: -601.153
where: short stacking energy: -245.698
Base-Backbone interact. energy: -0.603
local terms energy: -244.341320
where:
bonds (distance) C4'-P energy: -45.103
bonds (distance) P-C4' energy: -50.826
flat angles C4'-P-C4' energy: -44.420
flat angles P-C4'-P energy: -36.261
tors. eta vs tors. theta energy: -67.731
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: 6, replica: 2
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -808.912340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.912340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.271373 (E_RNA)
where:
Base-Base interactions energy: -567.759
where: short stacking energy: -231.632
Base-Backbone interact. energy: 1.227
local terms energy: -242.739842
where:
bonds (distance) C4'-P energy: -51.018
bonds (distance) P-C4' energy: -40.087
flat angles C4'-P-C4' energy: -54.158
flat angles P-C4'-P energy: -30.472
tors. eta vs tors. theta energy: -67.005
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: 7, replica: 4
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -775.283113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.283113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.833377 (E_RNA)
where:
Base-Base interactions energy: -543.998
where: short stacking energy: -210.878
Base-Backbone interact. energy: -0.214
local terms energy: -231.621532
where:
bonds (distance) C4'-P energy: -38.063
bonds (distance) P-C4' energy: -44.682
flat angles C4'-P-C4' energy: -55.243
flat angles P-C4'-P energy: -36.253
tors. eta vs tors. theta energy: -57.380
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: 8, replica: 3
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -740.233592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.233592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.003803 (E_RNA)
where:
Base-Base interactions energy: -509.142
where: short stacking energy: -220.047
Base-Backbone interact. energy: 0.056
local terms energy: -232.918573
where:
bonds (distance) C4'-P energy: -51.276
bonds (distance) P-C4' energy: -46.582
flat angles C4'-P-C4' energy: -45.365
flat angles P-C4'-P energy: -27.788
tors. eta vs tors. theta energy: -61.907
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: 9, replica: 7
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -720.851312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.851312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.868520 (E_RNA)
where:
Base-Base interactions energy: -511.582
where: short stacking energy: -197.938
Base-Backbone interact. energy: -1.167
local terms energy: -211.120162
where:
bonds (distance) C4'-P energy: -43.211
bonds (distance) P-C4' energy: -35.284
flat angles C4'-P-C4' energy: -51.181
flat angles P-C4'-P energy: -31.270
tors. eta vs tors. theta energy: -50.175
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: 10, replica: 10
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -696.854200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.854200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.335128 (E_RNA)
where:
Base-Base interactions energy: -490.623
where: short stacking energy: -185.582
Base-Backbone interact. energy: 0.306
local terms energy: -207.018026
where:
bonds (distance) C4'-P energy: -31.520
bonds (distance) P-C4' energy: -51.299
flat angles C4'-P-C4' energy: -46.516
flat angles P-C4'-P energy: -36.199
tors. eta vs tors. theta energy: -41.485
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: 1, replica: 8
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -937.193060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.193060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.153292 (E_RNA)
where:
Base-Base interactions energy: -657.725
where: short stacking energy: -284.821
Base-Backbone interact. energy: -0.571
local terms energy: -279.856879
where:
bonds (distance) C4'-P energy: -39.611
bonds (distance) P-C4' energy: -54.900
flat angles C4'-P-C4' energy: -60.155
flat angles P-C4'-P energy: -45.317
tors. eta vs tors. theta energy: -79.873
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: 6
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -910.951470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.951470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.006290 (E_RNA)
where:
Base-Base interactions energy: -626.101
where: short stacking energy: -260.384
Base-Backbone interact. energy: -1.629
local terms energy: -284.276000
where:
bonds (distance) C4'-P energy: -49.752
bonds (distance) P-C4' energy: -52.328
flat angles C4'-P-C4' energy: -59.488
flat angles P-C4'-P energy: -40.573
tors. eta vs tors. theta energy: -82.135
Dist. restrs. and SS energy: 1.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -891.292697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.292697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.572023 (E_RNA)
where:
Base-Base interactions energy: -628.270
where: short stacking energy: -265.698
Base-Backbone interact. energy: 0.177
local terms energy: -263.479249
where:
bonds (distance) C4'-P energy: -48.658
bonds (distance) P-C4' energy: -43.016
flat angles C4'-P-C4' energy: -54.763
flat angles P-C4'-P energy: -42.138
tors. eta vs tors. theta energy: -74.905
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -856.510770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.510770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.907271 (E_RNA)
where:
Base-Base interactions energy: -614.667
where: short stacking energy: -255.342
Base-Backbone interact. energy: -0.382
local terms energy: -241.857893
where:
bonds (distance) C4'-P energy: -37.504
bonds (distance) P-C4' energy: -46.120
flat angles C4'-P-C4' energy: -53.980
flat angles P-C4'-P energy: -35.990
tors. eta vs tors. theta energy: -68.264
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: 1
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -860.664964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.664964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.402498 (E_RNA)
where:
Base-Base interactions energy: -603.165
where: short stacking energy: -251.594
Base-Backbone interact. energy: -0.319
local terms energy: -257.919069
where:
bonds (distance) C4'-P energy: -46.096
bonds (distance) P-C4' energy: -44.704
flat angles C4'-P-C4' energy: -53.679
flat angles P-C4'-P energy: -38.845
tors. eta vs tors. theta energy: -74.595
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -827.638203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.638203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.176981 (E_RNA)
where:
Base-Base interactions energy: -581.296
where: short stacking energy: -243.221
Base-Backbone interact. energy: -0.672
local terms energy: -246.208735
where:
bonds (distance) C4'-P energy: -47.779
bonds (distance) P-C4' energy: -42.075
flat angles C4'-P-C4' energy: -56.157
flat angles P-C4'-P energy: -33.320
tors. eta vs tors. theta energy: -66.878
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -783.709971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.709971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.426273 (E_RNA)
where:
Base-Base interactions energy: -555.761
where: short stacking energy: -227.585
Base-Backbone interact. energy: -0.688
local terms energy: -227.976554
where:
bonds (distance) C4'-P energy: -29.653
bonds (distance) P-C4' energy: -51.541
flat angles C4'-P-C4' energy: -50.752
flat angles P-C4'-P energy: -29.037
tors. eta vs tors. theta energy: -66.994
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: 8, replica: 3
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -747.711849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.711849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.752504 (E_RNA)
where:
Base-Base interactions energy: -523.487
where: short stacking energy: -214.435
Base-Backbone interact. energy: -0.613
local terms energy: -225.652177
where:
bonds (distance) C4'-P energy: -35.313
bonds (distance) P-C4' energy: -55.153
flat angles C4'-P-C4' energy: -43.825
flat angles P-C4'-P energy: -32.588
tors. eta vs tors. theta energy: -58.773
Dist. restrs. and SS energy: 2.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -717.599835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.599835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.761966 (E_RNA)
where:
Base-Base interactions energy: -518.403
where: short stacking energy: -215.518
Base-Backbone interact. energy: -0.408
local terms energy: -203.951451
where:
bonds (distance) C4'-P energy: -32.681
bonds (distance) P-C4' energy: -43.019
flat angles C4'-P-C4' energy: -48.410
flat angles P-C4'-P energy: -29.881
tors. eta vs tors. theta energy: -49.961
Dist. restrs. and SS energy: 5.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -700.372631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.372631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.690474 (E_RNA)
where:
Base-Base interactions energy: -491.556
where: short stacking energy: -189.727
Base-Backbone interact. energy: -0.806
local terms energy: -209.328794
where:
bonds (distance) C4'-P energy: -37.287
bonds (distance) P-C4' energy: -51.068
flat angles C4'-P-C4' energy: -44.951
flat angles P-C4'-P energy: -30.092
tors. eta vs tors. theta energy: -45.931
Dist. restrs. and SS energy: 1.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -925.603528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.603528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.612089 (E_RNA)
where:
Base-Base interactions energy: -644.673
where: short stacking energy: -276.188
Base-Backbone interact. energy: -0.521
local terms energy: -281.418588
where:
bonds (distance) C4'-P energy: -40.598
bonds (distance) P-C4' energy: -54.745
flat angles C4'-P-C4' energy: -61.421
flat angles P-C4'-P energy: -42.603
tors. eta vs tors. theta energy: -82.052
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: 2, replica: 9
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -910.334659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.334659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.586213 (E_RNA)
where:
Base-Base interactions energy: -643.456
where: short stacking energy: -280.158
Base-Backbone interact. energy: 0.655
local terms energy: -267.785298
where:
bonds (distance) C4'-P energy: -50.457
bonds (distance) P-C4' energy: -43.183
flat angles C4'-P-C4' energy: -56.662
flat angles P-C4'-P energy: -39.413
tors. eta vs tors. theta energy: -78.070
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: 3, replica: 6
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -876.177153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.177153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.898267 (E_RNA)
where:
Base-Base interactions energy: -620.921
where: short stacking energy: -244.182
Base-Backbone interact. energy: -0.874
local terms energy: -255.103024
where:
bonds (distance) C4'-P energy: -48.505
bonds (distance) P-C4' energy: -52.693
flat angles C4'-P-C4' energy: -48.520
flat angles P-C4'-P energy: -35.215
tors. eta vs tors. theta energy: -70.170
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: 4, replica: 5
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -859.056211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.056211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.506843 (E_RNA)
where:
Base-Base interactions energy: -601.769
where: short stacking energy: -253.921
Base-Backbone interact. energy: -0.370
local terms energy: -257.367792
where:
bonds (distance) C4'-P energy: -39.200
bonds (distance) P-C4' energy: -53.075
flat angles C4'-P-C4' energy: -60.906
flat angles P-C4'-P energy: -31.908
tors. eta vs tors. theta energy: -72.279
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -834.279406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.279406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.846252 (E_RNA)
where:
Base-Base interactions energy: -599.264
where: short stacking energy: -238.999
Base-Backbone interact. energy: -0.241
local terms energy: -235.340759
where:
bonds (distance) C4'-P energy: -49.072
bonds (distance) P-C4' energy: -53.800
flat angles C4'-P-C4' energy: -44.995
flat angles P-C4'-P energy: -30.576
tors. eta vs tors. theta energy: -56.898
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: 6, replica: 2
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -818.722958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.722958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.341492 (E_RNA)
where:
Base-Base interactions energy: -568.330
where: short stacking energy: -235.724
Base-Backbone interact. energy: -1.831
local terms energy: -249.180324
where:
bonds (distance) C4'-P energy: -44.059
bonds (distance) P-C4' energy: -52.204
flat angles C4'-P-C4' energy: -51.269
flat angles P-C4'-P energy: -35.150
tors. eta vs tors. theta energy: -66.499
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -759.938686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.938686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.372779 (E_RNA)
where:
Base-Base interactions energy: -529.847
where: short stacking energy: -210.328
Base-Backbone interact. energy: -1.231
local terms energy: -229.294763
where:
bonds (distance) C4'-P energy: -51.215
bonds (distance) P-C4' energy: -38.808
flat angles C4'-P-C4' energy: -46.163
flat angles P-C4'-P energy: -35.540
tors. eta vs tors. theta energy: -57.568
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -774.618003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.618003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.540504 (E_RNA)
where:
Base-Base interactions energy: -562.374
where: short stacking energy: -224.910
Base-Backbone interact. energy: -0.912
local terms energy: -220.254785
where:
bonds (distance) C4'-P energy: -48.344
bonds (distance) P-C4' energy: -35.854
flat angles C4'-P-C4' energy: -44.761
flat angles P-C4'-P energy: -26.461
tors. eta vs tors. theta energy: -64.834
Dist. restrs. and SS energy: 8.923 (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: 71
Temperature: 1.300000
Total energy: -737.815696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.815696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.692818 (E_RNA)
where:
Base-Base interactions energy: -518.521
where: short stacking energy: -213.721
Base-Backbone interact. energy: -1.410
local terms energy: -218.760910
where:
bonds (distance) C4'-P energy: -30.930
bonds (distance) P-C4' energy: -51.652
flat angles C4'-P-C4' energy: -41.784
flat angles P-C4'-P energy: -36.494
tors. eta vs tors. theta energy: -57.902
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: 10, replica: 10
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -681.294725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.294725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.281901 (E_RNA)
where:
Base-Base interactions energy: -495.890
where: short stacking energy: -191.628
Base-Backbone interact. energy: -0.396
local terms energy: -186.996119
where:
bonds (distance) C4'-P energy: -36.772
bonds (distance) P-C4' energy: -37.078
flat angles C4'-P-C4' energy: -42.042
flat angles P-C4'-P energy: -21.109
tors. eta vs tors. theta energy: -49.995
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: 1, replica: 9
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -917.018369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.018369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.589077 (E_RNA)
where:
Base-Base interactions energy: -641.708
where: short stacking energy: -279.914
Base-Backbone interact. energy: -0.796
local terms energy: -275.085010
where:
bonds (distance) C4'-P energy: -57.410
bonds (distance) P-C4' energy: -35.521
flat angles C4'-P-C4' energy: -61.365
flat angles P-C4'-P energy: -40.107
tors. eta vs tors. theta energy: -80.682
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: 8
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -910.244758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.244758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.018102 (E_RNA)
where:
Base-Base interactions energy: -645.759
where: short stacking energy: -263.253
Base-Backbone interact. energy: -0.184
local terms energy: -265.075349
where:
bonds (distance) C4'-P energy: -47.505
bonds (distance) P-C4' energy: -56.324
flat angles C4'-P-C4' energy: -48.012
flat angles P-C4'-P energy: -37.470
tors. eta vs tors. theta energy: -75.764
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: 6
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -875.824872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.824872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.786474 (E_RNA)
where:
Base-Base interactions energy: -609.925
where: short stacking energy: -260.554
Base-Backbone interact. energy: -0.729
local terms energy: -266.132313
where:
bonds (distance) C4'-P energy: -47.705
bonds (distance) P-C4' energy: -50.081
flat angles C4'-P-C4' energy: -60.218
flat angles P-C4'-P energy: -35.715
tors. eta vs tors. theta energy: -72.413
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: 4, replica: 5
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -851.635316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.635316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.641461 (E_RNA)
where:
Base-Base interactions energy: -579.516
where: short stacking energy: -244.529
Base-Backbone interact. energy: -0.762
local terms energy: -272.363736
where:
bonds (distance) C4'-P energy: -53.259
bonds (distance) P-C4' energy: -56.386
flat angles C4'-P-C4' energy: -54.985
flat angles P-C4'-P energy: -38.509
tors. eta vs tors. theta energy: -69.225
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: 1
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -850.791681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.791681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.291162 (E_RNA)
where:
Base-Base interactions energy: -592.330
where: short stacking energy: -238.483
Base-Backbone interact. energy: -0.186
local terms energy: -258.775815
where:
bonds (distance) C4'-P energy: -43.063
bonds (distance) P-C4' energy: -42.381
flat angles C4'-P-C4' energy: -59.428
flat angles P-C4'-P energy: -47.177
tors. eta vs tors. theta energy: -66.728
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: 6, replica: 2
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -811.762385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.762385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.706168 (E_RNA)
where:
Base-Base interactions energy: -563.969
where: short stacking energy: -232.779
Base-Backbone interact. energy: -0.684
local terms energy: -248.053358
where:
bonds (distance) C4'-P energy: -47.010
bonds (distance) P-C4' energy: -48.478
flat angles C4'-P-C4' energy: -51.813
flat angles P-C4'-P energy: -38.427
tors. eta vs tors. theta energy: -62.326
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -815.552717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.552717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.928675 (E_RNA)
where:
Base-Base interactions energy: -575.256
where: short stacking energy: -235.839
Base-Backbone interact. energy: -0.272
local terms energy: -241.401287
where:
bonds (distance) C4'-P energy: -44.050
bonds (distance) P-C4' energy: -39.987
flat angles C4'-P-C4' energy: -52.944
flat angles P-C4'-P energy: -34.730
tors. eta vs tors. theta energy: -69.689
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: 8, replica: 4
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -775.728323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.728323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.257439 (E_RNA)
where:
Base-Base interactions energy: -558.199
where: short stacking energy: -231.856
Base-Backbone interact. energy: -0.486
local terms energy: -218.572172
where:
bonds (distance) C4'-P energy: -35.364
bonds (distance) P-C4' energy: -40.667
flat angles C4'-P-C4' energy: -49.767
flat angles P-C4'-P energy: -33.302
tors. eta vs tors. theta energy: -59.473
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: 9, replica: 3
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -686.995973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.995973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.383870 (E_RNA)
where:
Base-Base interactions energy: -466.554
where: short stacking energy: -172.431
Base-Backbone interact. energy: -0.520
local terms energy: -226.309375
where:
bonds (distance) C4'-P energy: -46.136
bonds (distance) P-C4' energy: -44.571
flat angles C4'-P-C4' energy: -45.414
flat angles P-C4'-P energy: -35.167
tors. eta vs tors. theta energy: -55.022
Dist. restrs. and SS energy: 6.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -710.683882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.683882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.229084 (E_RNA)
where:
Base-Base interactions energy: -520.232
where: short stacking energy: -217.437
Base-Backbone interact. energy: -1.078
local terms energy: -189.918952
where:
bonds (distance) C4'-P energy: -26.315
bonds (distance) P-C4' energy: -43.578
flat angles C4'-P-C4' energy: -32.035
flat angles P-C4'-P energy: -33.514
tors. eta vs tors. theta energy: -54.477
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: 1, replica: 9
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -923.693379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.693379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.251764 (E_RNA)
where:
Base-Base interactions energy: -648.250
where: short stacking energy: -275.310
Base-Backbone interact. energy: -0.251
local terms energy: -275.750800
where:
bonds (distance) C4'-P energy: -54.520
bonds (distance) P-C4' energy: -47.806
flat angles C4'-P-C4' energy: -59.491
flat angles P-C4'-P energy: -39.473
tors. eta vs tors. theta energy: -74.461
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: 2, replica: 8
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -920.831501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.831501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.526462 (E_RNA)
where:
Base-Base interactions energy: -652.712
where: short stacking energy: -271.337
Base-Backbone interact. energy: -1.219
local terms energy: -267.594529
where:
bonds (distance) C4'-P energy: -44.528
bonds (distance) P-C4' energy: -51.894
flat angles C4'-P-C4' energy: -55.524
flat angles P-C4'-P energy: -36.979
tors. eta vs tors. theta energy: -78.669
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: 73
Temperature: 1.000000
Total energy: -876.560507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.560507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.577712 (E_RNA)
where:
Base-Base interactions energy: -626.423
where: short stacking energy: -244.918
Base-Backbone interact. energy: -0.993
local terms energy: -250.162103
where:
bonds (distance) C4'-P energy: -48.246
bonds (distance) P-C4' energy: -42.773
flat angles C4'-P-C4' energy: -50.497
flat angles P-C4'-P energy: -34.940
tors. eta vs tors. theta energy: -73.706
Dist. restrs. and SS energy: 1.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -840.436153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.436153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.716385 (E_RNA)
where:
Base-Base interactions energy: -589.805
where: short stacking energy: -245.287
Base-Backbone interact. energy: -0.692
local terms energy: -250.219211
where:
bonds (distance) C4'-P energy: -43.915
bonds (distance) P-C4' energy: -50.689
flat angles C4'-P-C4' energy: -50.547
flat angles P-C4'-P energy: -34.835
tors. eta vs tors. theta energy: -70.233
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -839.349664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.349664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.522005 (E_RNA)
where:
Base-Base interactions energy: -601.830
where: short stacking energy: -247.104
Base-Backbone interact. energy: -0.466
local terms energy: -237.226188
where:
bonds (distance) C4'-P energy: -39.277
bonds (distance) P-C4' energy: -42.003
flat angles C4'-P-C4' energy: -54.437
flat angles P-C4'-P energy: -34.108
tors. eta vs tors. theta energy: -67.401
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -834.058451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.058451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.556732 (E_RNA)
where:
Base-Base interactions energy: -595.879
where: short stacking energy: -243.641
Base-Backbone interact. energy: -3.485
local terms energy: -235.192493
where:
bonds (distance) C4'-P energy: -38.552
bonds (distance) P-C4' energy: -52.399
flat angles C4'-P-C4' energy: -59.734
flat angles P-C4'-P energy: -21.872
tors. eta vs tors. theta energy: -62.636
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -768.796339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.796339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.630776 (E_RNA)
where:
Base-Base interactions energy: -555.101
where: short stacking energy: -219.944
Base-Backbone interact. energy: -1.774
local terms energy: -212.755169
where:
bonds (distance) C4'-P energy: -35.032
bonds (distance) P-C4' energy: -46.315
flat angles C4'-P-C4' energy: -35.010
flat angles P-C4'-P energy: -34.630
tors. eta vs tors. theta energy: -61.768
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: 8, replica: 3
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -724.523511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.523511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.887609 (E_RNA)
where:
Base-Base interactions energy: -526.774
where: short stacking energy: -221.564
Base-Backbone interact. energy: -0.450
local terms energy: -198.663548
where:
bonds (distance) C4'-P energy: -37.193
bonds (distance) P-C4' energy: -44.843
flat angles C4'-P-C4' energy: -38.982
flat angles P-C4'-P energy: -25.127
tors. eta vs tors. theta energy: -52.518
Dist. restrs. and SS energy: 1.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -716.943809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.943809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.963337 (E_RNA)
where:
Base-Base interactions energy: -503.873
where: short stacking energy: -195.058
Base-Backbone interact. energy: -0.596
local terms energy: -213.493674
where:
bonds (distance) C4'-P energy: -31.115
bonds (distance) P-C4' energy: -46.327
flat angles C4'-P-C4' energy: -51.667
flat angles P-C4'-P energy: -38.143
tors. eta vs tors. theta energy: -46.241
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: 10, replica: 10
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -696.555570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.555570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.033185 (E_RNA)
where:
Base-Base interactions energy: -496.093
where: short stacking energy: -189.673
Base-Backbone interact. energy: -0.083
local terms energy: -200.857334
where:
bonds (distance) C4'-P energy: -32.617
bonds (distance) P-C4' energy: -37.546
flat angles C4'-P-C4' energy: -51.552
flat angles P-C4'-P energy: -30.162
tors. eta vs tors. theta energy: -48.980
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: 1, replica: 8
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -934.566971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.566971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.964418 (E_RNA)
where:
Base-Base interactions energy: -650.435
where: short stacking energy: -280.065
Base-Backbone interact. energy: -0.258
local terms energy: -284.270675
where:
bonds (distance) C4'-P energy: -52.174
bonds (distance) P-C4' energy: -51.151
flat angles C4'-P-C4' energy: -58.867
flat angles P-C4'-P energy: -40.703
tors. eta vs tors. theta energy: -81.376
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: 2, replica: 9
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -911.094605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.094605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.320092 (E_RNA)
where:
Base-Base interactions energy: -641.101
where: short stacking energy: -272.160
Base-Backbone interact. energy: -0.516
local terms energy: -269.703095
where:
bonds (distance) C4'-P energy: -46.444
bonds (distance) P-C4' energy: -46.221
flat angles C4'-P-C4' energy: -63.320
flat angles P-C4'-P energy: -40.402
tors. eta vs tors. theta energy: -73.316
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -886.453293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.453293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.305390 (E_RNA)
where:
Base-Base interactions energy: -626.603
where: short stacking energy: -264.719
Base-Backbone interact. energy: -2.272
local terms energy: -258.430639
where:
bonds (distance) C4'-P energy: -44.328
bonds (distance) P-C4' energy: -52.078
flat angles C4'-P-C4' energy: -49.997
flat angles P-C4'-P energy: -35.125
tors. eta vs tors. theta energy: -76.903
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: 4, replica: 6
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -855.575892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.575892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.684891 (E_RNA)
where:
Base-Base interactions energy: -609.256
where: short stacking energy: -243.303
Base-Backbone interact. energy: -2.191
local terms energy: -245.238485
where:
bonds (distance) C4'-P energy: -52.022
bonds (distance) P-C4' energy: -45.569
flat angles C4'-P-C4' energy: -46.381
flat angles P-C4'-P energy: -33.940
tors. eta vs tors. theta energy: -67.326
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: 7
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -849.641943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.641943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.419390 (E_RNA)
where:
Base-Base interactions energy: -606.164
where: short stacking energy: -247.654
Base-Backbone interact. energy: -1.436
local terms energy: -242.819260
where:
bonds (distance) C4'-P energy: -33.584
bonds (distance) P-C4' energy: -45.606
flat angles C4'-P-C4' energy: -50.008
flat angles P-C4'-P energy: -38.584
tors. eta vs tors. theta energy: -75.038
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -824.985746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.985746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.178923 (E_RNA)
where:
Base-Base interactions energy: -595.315
where: short stacking energy: -236.646
Base-Backbone interact. energy: -1.609
local terms energy: -229.254462
where:
bonds (distance) C4'-P energy: -35.948
bonds (distance) P-C4' energy: -35.592
flat angles C4'-P-C4' energy: -56.450
flat angles P-C4'-P energy: -30.375
tors. eta vs tors. theta energy: -70.889
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: 7, replica: 2
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -772.174976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.174976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.733647 (E_RNA)
where:
Base-Base interactions energy: -547.507
where: short stacking energy: -215.344
Base-Backbone interact. energy: -0.844
local terms energy: -224.382294
where:
bonds (distance) C4'-P energy: -42.813
bonds (distance) P-C4' energy: -41.571
flat angles C4'-P-C4' energy: -48.811
flat angles P-C4'-P energy: -35.024
tors. eta vs tors. theta energy: -56.163
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: 8, replica: 3
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -753.093341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.093341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.942213 (E_RNA)
where:
Base-Base interactions energy: -531.635
where: short stacking energy: -208.806
Base-Backbone interact. energy: -2.166
local terms energy: -220.140859
where:
bonds (distance) C4'-P energy: -43.665
bonds (distance) P-C4' energy: -42.458
flat angles C4'-P-C4' energy: -49.302
flat angles P-C4'-P energy: -25.531
tors. eta vs tors. theta energy: -59.186
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: 10
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -720.292421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.292421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.655924 (E_RNA)
where:
Base-Base interactions energy: -513.687
where: short stacking energy: -207.638
Base-Backbone interact. energy: -1.040
local terms energy: -206.929855
where:
bonds (distance) C4'-P energy: -40.728
bonds (distance) P-C4' energy: -38.174
flat angles C4'-P-C4' energy: -53.550
flat angles P-C4'-P energy: -23.425
tors. eta vs tors. theta energy: -51.053
Dist. restrs. and SS energy: 1.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -688.236287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.236287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.077578 (E_RNA)
where:
Base-Base interactions energy: -497.700
where: short stacking energy: -186.371
Base-Backbone interact. energy: -2.831
local terms energy: -193.547250
where:
bonds (distance) C4'-P energy: -34.678
bonds (distance) P-C4' energy: -44.516
flat angles C4'-P-C4' energy: -39.013
flat angles P-C4'-P energy: -23.146
tors. eta vs tors. theta energy: -52.194
Dist. restrs. and SS energy: 5.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -913.032173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.032173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.561734 (E_RNA)
where:
Base-Base interactions energy: -648.463
where: short stacking energy: -277.499
Base-Backbone interact. energy: -2.523
local terms energy: -262.575674
where:
bonds (distance) C4'-P energy: -41.080
bonds (distance) P-C4' energy: -43.449
flat angles C4'-P-C4' energy: -60.003
flat angles P-C4'-P energy: -38.518
tors. eta vs tors. theta energy: -79.526
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: 9
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -909.001249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.001249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.371459 (E_RNA)
where:
Base-Base interactions energy: -650.620
where: short stacking energy: -281.003
Base-Backbone interact. energy: 0.183
local terms energy: -258.934445
where:
bonds (distance) C4'-P energy: -42.944
bonds (distance) P-C4' energy: -43.658
flat angles C4'-P-C4' energy: -57.875
flat angles P-C4'-P energy: -39.894
tors. eta vs tors. theta energy: -74.563
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: 5
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -878.950334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.950334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.327050 (E_RNA)
where:
Base-Base interactions energy: -624.537
where: short stacking energy: -266.283
Base-Backbone interact. energy: 0.188
local terms energy: -254.977899
where:
bonds (distance) C4'-P energy: -46.109
bonds (distance) P-C4' energy: -50.380
flat angles C4'-P-C4' energy: -53.854
flat angles P-C4'-P energy: -32.697
tors. eta vs tors. theta energy: -71.937
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: 4, replica: 7
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -861.617426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.617426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.848032 (E_RNA)
where:
Base-Base interactions energy: -608.930
where: short stacking energy: -259.873
Base-Backbone interact. energy: -0.419
local terms energy: -252.499185
where:
bonds (distance) C4'-P energy: -44.647
bonds (distance) P-C4' energy: -48.730
flat angles C4'-P-C4' energy: -54.892
flat angles P-C4'-P energy: -30.013
tors. eta vs tors. theta energy: -74.216
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -849.952626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.952626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.112239 (E_RNA)
where:
Base-Base interactions energy: -604.899
where: short stacking energy: -247.421
Base-Backbone interact. energy: 0.604
local terms energy: -246.817567
where:
bonds (distance) C4'-P energy: -43.582
bonds (distance) P-C4' energy: -43.938
flat angles C4'-P-C4' energy: -54.301
flat angles P-C4'-P energy: -38.247
tors. eta vs tors. theta energy: -66.749
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: 1
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -808.803880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.803880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.137701 (E_RNA)
where:
Base-Base interactions energy: -568.821
where: short stacking energy: -225.713
Base-Backbone interact. energy: -0.756
local terms energy: -240.560737
where:
bonds (distance) C4'-P energy: -40.355
bonds (distance) P-C4' energy: -53.215
flat angles C4'-P-C4' energy: -46.829
flat angles P-C4'-P energy: -34.266
tors. eta vs tors. theta energy: -65.896
Dist. restrs. and SS energy: 1.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -770.260100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.260100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.117536 (E_RNA)
where:
Base-Base interactions energy: -540.133
where: short stacking energy: -222.548
Base-Backbone interact. energy: -0.380
local terms energy: -230.604843
where:
bonds (distance) C4'-P energy: -51.194
bonds (distance) P-C4' energy: -47.125
flat angles C4'-P-C4' energy: -40.828
flat angles P-C4'-P energy: -30.184
tors. eta vs tors. theta energy: -61.274
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: 8, replica: 10
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -744.000522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.000522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.375452 (E_RNA)
where:
Base-Base interactions energy: -524.798
where: short stacking energy: -200.541
Base-Backbone interact. energy: -2.486
local terms energy: -218.091928
where:
bonds (distance) C4'-P energy: -48.326
bonds (distance) P-C4' energy: -48.550
flat angles C4'-P-C4' energy: -42.315
flat angles P-C4'-P energy: -29.276
tors. eta vs tors. theta energy: -49.625
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: 9, replica: 3
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -731.593284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.593284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.291341 (E_RNA)
where:
Base-Base interactions energy: -510.887
where: short stacking energy: -205.689
Base-Backbone interact. energy: -0.602
local terms energy: -220.803327
where:
bonds (distance) C4'-P energy: -49.307
bonds (distance) P-C4' energy: -35.867
flat angles C4'-P-C4' energy: -44.951
flat angles P-C4'-P energy: -36.512
tors. eta vs tors. theta energy: -54.167
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: 10, replica: 4
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -732.765794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.765794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.258582 (E_RNA)
where:
Base-Base interactions energy: -523.502
where: short stacking energy: -215.954
Base-Backbone interact. energy: -0.602
local terms energy: -210.155015
where:
bonds (distance) C4'-P energy: -37.137
bonds (distance) P-C4' energy: -35.086
flat angles C4'-P-C4' energy: -51.737
flat angles P-C4'-P energy: -30.582
tors. eta vs tors. theta energy: -55.614
Dist. restrs. and SS energy: 1.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -924.446666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.446666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.027406 (E_RNA)
where:
Base-Base interactions energy: -633.635
where: short stacking energy: -274.717
Base-Backbone interact. energy: -0.166
local terms energy: -291.227003
where:
bonds (distance) C4'-P energy: -56.716
bonds (distance) P-C4' energy: -56.514
flat angles C4'-P-C4' energy: -56.089
flat angles P-C4'-P energy: -39.899
tors. eta vs tors. theta energy: -82.009
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -890.078072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.078072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.846851 (E_RNA)
where:
Base-Base interactions energy: -623.476
where: short stacking energy: -245.560
Base-Backbone interact. energy: -1.120
local terms energy: -266.251544
where:
bonds (distance) C4'-P energy: -49.174
bonds (distance) P-C4' energy: -50.280
flat angles C4'-P-C4' energy: -59.881
flat angles P-C4'-P energy: -38.415
tors. eta vs tors. theta energy: -68.501
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: 3, replica: 5
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -866.813508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.813508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.510203 (E_RNA)
where:
Base-Base interactions energy: -607.423
where: short stacking energy: -251.743
Base-Backbone interact. energy: -0.785
local terms energy: -259.302634
where:
bonds (distance) C4'-P energy: -56.470
bonds (distance) P-C4' energy: -54.346
flat angles C4'-P-C4' energy: -48.650
flat angles P-C4'-P energy: -33.614
tors. eta vs tors. theta energy: -66.223
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: 4, replica: 7
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -847.474038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.474038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.067915 (E_RNA)
where:
Base-Base interactions energy: -605.205
where: short stacking energy: -228.697
Base-Backbone interact. energy: -0.648
local terms energy: -242.214455
where:
bonds (distance) C4'-P energy: -42.061
bonds (distance) P-C4' energy: -46.535
flat angles C4'-P-C4' energy: -54.858
flat angles P-C4'-P energy: -36.781
tors. eta vs tors. theta energy: -61.980
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: 1
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -843.394393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.394393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.937447 (E_RNA)
where:
Base-Base interactions energy: -587.590
where: short stacking energy: -237.389
Base-Backbone interact. energy: 1.075
local terms energy: -257.422871
where:
bonds (distance) C4'-P energy: -45.242
bonds (distance) P-C4' energy: -48.675
flat angles C4'-P-C4' energy: -55.955
flat angles P-C4'-P energy: -41.021
tors. eta vs tors. theta energy: -66.530
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -845.819285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.819285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.222093 (E_RNA)
where:
Base-Base interactions energy: -609.639
where: short stacking energy: -250.622
Base-Backbone interact. energy: -0.055
local terms energy: -236.528572
where:
bonds (distance) C4'-P energy: -37.734
bonds (distance) P-C4' energy: -44.470
flat angles C4'-P-C4' energy: -49.679
flat angles P-C4'-P energy: -36.557
tors. eta vs tors. theta energy: -68.089
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -769.822520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.822520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.178728 (E_RNA)
where:
Base-Base interactions energy: -540.172
where: short stacking energy: -222.424
Base-Backbone interact. energy: 0.144
local terms energy: -230.150846
where:
bonds (distance) C4'-P energy: -50.914
bonds (distance) P-C4' energy: -44.096
flat angles C4'-P-C4' energy: -44.296
flat angles P-C4'-P energy: -35.483
tors. eta vs tors. theta energy: -55.362
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: 8, replica: 2
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -738.601643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.601643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.357742 (E_RNA)
where:
Base-Base interactions energy: -514.945
where: short stacking energy: -191.353
Base-Backbone interact. energy: -1.850
local terms energy: -222.562638
where:
bonds (distance) C4'-P energy: -51.460
bonds (distance) P-C4' energy: -39.006
flat angles C4'-P-C4' energy: -40.353
flat angles P-C4'-P energy: -35.370
tors. eta vs tors. theta energy: -56.374
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -732.167124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.167124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.527420 (E_RNA)
where:
Base-Base interactions energy: -527.399
where: short stacking energy: -199.624
Base-Backbone interact. energy: 0.746
local terms energy: -206.875120
where:
bonds (distance) C4'-P energy: -43.568
bonds (distance) P-C4' energy: -42.034
flat angles C4'-P-C4' energy: -33.000
flat angles P-C4'-P energy: -29.695
tors. eta vs tors. theta energy: -58.579
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: 10, replica: 3
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -694.459414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.459414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.353660 (E_RNA)
where:
Base-Base interactions energy: -492.019
where: short stacking energy: -198.646
Base-Backbone interact. energy: -1.260
local terms energy: -202.074817
where:
bonds (distance) C4'-P energy: -27.649
bonds (distance) P-C4' energy: -40.791
flat angles C4'-P-C4' energy: -47.910
flat angles P-C4'-P energy: -35.310
tors. eta vs tors. theta energy: -50.414
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: 1, replica: 8
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -921.665233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.665233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.930118 (E_RNA)
where:
Base-Base interactions energy: -651.845
where: short stacking energy: -277.840
Base-Backbone interact. energy: 0.153
local terms energy: -270.239067
where:
bonds (distance) C4'-P energy: -54.053
bonds (distance) P-C4' energy: -53.896
flat angles C4'-P-C4' energy: -50.632
flat angles P-C4'-P energy: -36.499
tors. eta vs tors. theta energy: -75.159
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: 9
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -897.719076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.719076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.082234 (E_RNA)
where:
Base-Base interactions energy: -629.052
where: short stacking energy: -268.055
Base-Backbone interact. energy: -0.479
local terms energy: -268.551458
where:
bonds (distance) C4'-P energy: -44.324
bonds (distance) P-C4' energy: -53.250
flat angles C4'-P-C4' energy: -55.907
flat angles P-C4'-P energy: -35.979
tors. eta vs tors. theta energy: -79.091
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -857.059793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.059793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.880168 (E_RNA)
where:
Base-Base interactions energy: -614.837
where: short stacking energy: -255.324
Base-Backbone interact. energy: -0.910
local terms energy: -242.133148
where:
bonds (distance) C4'-P energy: -46.654
bonds (distance) P-C4' energy: -45.121
flat angles C4'-P-C4' energy: -47.309
flat angles P-C4'-P energy: -34.202
tors. eta vs tors. theta energy: -68.847
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: 1
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -850.373644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.373644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.871685 (E_RNA)
where:
Base-Base interactions energy: -609.966
where: short stacking energy: -254.978
Base-Backbone interact. energy: -0.476
local terms energy: -240.429318
where:
bonds (distance) C4'-P energy: -40.943
bonds (distance) P-C4' energy: -45.353
flat angles C4'-P-C4' energy: -52.054
flat angles P-C4'-P energy: -33.879
tors. eta vs tors. theta energy: -68.200
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -830.421918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.421918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.398112 (E_RNA)
where:
Base-Base interactions energy: -577.940
where: short stacking energy: -256.402
Base-Backbone interact. energy: -0.370
local terms energy: -255.088614
where:
bonds (distance) C4'-P energy: -47.953
bonds (distance) P-C4' energy: -44.901
flat angles C4'-P-C4' energy: -61.889
flat angles P-C4'-P energy: -32.024
tors. eta vs tors. theta energy: -68.322
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: 6, replica: 6
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -859.150598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.150598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.806097 (E_RNA)
where:
Base-Base interactions energy: -608.792
where: short stacking energy: -255.238
Base-Backbone interact. energy: -1.413
local terms energy: -249.601232
where:
bonds (distance) C4'-P energy: -43.248
bonds (distance) P-C4' energy: -40.101
flat angles C4'-P-C4' energy: -61.259
flat angles P-C4'-P energy: -30.962
tors. eta vs tors. theta energy: -74.031
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: 7, replica: 10
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -767.428034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.428034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.097695 (E_RNA)
where:
Base-Base interactions energy: -547.990
where: short stacking energy: -212.561
Base-Backbone interact. energy: -0.833
local terms energy: -219.274682
where:
bonds (distance) C4'-P energy: -41.967
bonds (distance) P-C4' energy: -41.811
flat angles C4'-P-C4' energy: -46.527
flat angles P-C4'-P energy: -31.292
tors. eta vs tors. theta energy: -57.677
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: 8, replica: 4
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -756.319993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.319993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.033013 (E_RNA)
where:
Base-Base interactions energy: -543.125
where: short stacking energy: -214.859
Base-Backbone interact. energy: -0.449
local terms energy: -214.458416
where:
bonds (distance) C4'-P energy: -41.264
bonds (distance) P-C4' energy: -44.400
flat angles C4'-P-C4' energy: -46.405
flat angles P-C4'-P energy: -22.116
tors. eta vs tors. theta energy: -60.274
Dist. restrs. and SS energy: 1.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -718.295740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.295740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.588775 (E_RNA)
where:
Base-Base interactions energy: -502.572
where: short stacking energy: -201.112
Base-Backbone interact. energy: -0.014
local terms energy: -218.003029
where:
bonds (distance) C4'-P energy: -45.417
bonds (distance) P-C4' energy: -43.037
flat angles C4'-P-C4' energy: -44.380
flat angles P-C4'-P energy: -27.999
tors. eta vs tors. theta energy: -57.170
Dist. restrs. and SS energy: 2.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -674.457606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.457606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.458655 (E_RNA)
where:
Base-Base interactions energy: -481.839
where: short stacking energy: -193.861
Base-Backbone interact. energy: 1.391
local terms energy: -195.010549
where:
bonds (distance) C4'-P energy: -32.580
bonds (distance) P-C4' energy: -35.525
flat angles C4'-P-C4' energy: -53.641
flat angles P-C4'-P energy: -31.521
tors. eta vs tors. theta energy: -41.744
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: 1, replica: 8
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -925.282153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.282153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.891496 (E_RNA)
where:
Base-Base interactions energy: -656.248
where: short stacking energy: -270.026
Base-Backbone interact. energy: 0.061
local terms energy: -269.703811
where:
bonds (distance) C4'-P energy: -48.365
bonds (distance) P-C4' energy: -52.853
flat angles C4'-P-C4' energy: -49.165
flat angles P-C4'-P energy: -41.220
tors. eta vs tors. theta energy: -78.101
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: 9
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -887.753008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.753008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.197918 (E_RNA)
where:
Base-Base interactions energy: -620.114
where: short stacking energy: -252.739
Base-Backbone interact. energy: -0.139
local terms energy: -267.945160
where:
bonds (distance) C4'-P energy: -51.515
bonds (distance) P-C4' energy: -44.977
flat angles C4'-P-C4' energy: -56.240
flat angles P-C4'-P energy: -39.762
tors. eta vs tors. theta energy: -75.451
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: 78
Temperature: 1.000000
Total energy: -877.171525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.171525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.962496 (E_RNA)
where:
Base-Base interactions energy: -628.232
where: short stacking energy: -237.667
Base-Backbone interact. energy: -1.312
local terms energy: -248.419171
where:
bonds (distance) C4'-P energy: -47.393
bonds (distance) P-C4' energy: -47.063
flat angles C4'-P-C4' energy: -54.415
flat angles P-C4'-P energy: -39.354
tors. eta vs tors. theta energy: -60.194
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: 4, replica: 5
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -846.034307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.034307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.942923 (E_RNA)
where:
Base-Base interactions energy: -591.229
where: short stacking energy: -248.266
Base-Backbone interact. energy: -0.064
local terms energy: -255.650547
where:
bonds (distance) C4'-P energy: -42.845
bonds (distance) P-C4' energy: -47.442
flat angles C4'-P-C4' energy: -54.204
flat angles P-C4'-P energy: -34.441
tors. eta vs tors. theta energy: -76.718
Dist. restrs. and SS energy: 0.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -869.939306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.939306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.707934 (E_RNA)
where:
Base-Base interactions energy: -612.388
where: short stacking energy: -257.564
Base-Backbone interact. energy: -0.209
local terms energy: -258.111133
where:
bonds (distance) C4'-P energy: -41.717
bonds (distance) P-C4' energy: -48.220
flat angles C4'-P-C4' energy: -53.927
flat angles P-C4'-P energy: -35.242
tors. eta vs tors. theta energy: -79.005
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: 6, replica: 7
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -841.281243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.281243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.708097 (E_RNA)
where:
Base-Base interactions energy: -594.934
where: short stacking energy: -244.649
Base-Backbone interact. energy: -0.564
local terms energy: -246.210692
where:
bonds (distance) C4'-P energy: -41.372
bonds (distance) P-C4' energy: -39.101
flat angles C4'-P-C4' energy: -55.322
flat angles P-C4'-P energy: -36.114
tors. eta vs tors. theta energy: -74.301
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -804.431818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.431818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.659060 (E_RNA)
where:
Base-Base interactions energy: -570.929
where: short stacking energy: -221.598
Base-Backbone interact. energy: -0.067
local terms energy: -234.663747
where:
bonds (distance) C4'-P energy: -39.227
bonds (distance) P-C4' energy: -35.122
flat angles C4'-P-C4' energy: -59.226
flat angles P-C4'-P energy: -29.846
tors. eta vs tors. theta energy: -71.243
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: 8, replica: 10
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -751.287262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.287262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.336076 (E_RNA)
where:
Base-Base interactions energy: -537.933
where: short stacking energy: -203.602
Base-Backbone interact. energy: 0.994
local terms energy: -215.397088
where:
bonds (distance) C4'-P energy: -29.370
bonds (distance) P-C4' energy: -47.943
flat angles C4'-P-C4' energy: -50.911
flat angles P-C4'-P energy: -32.713
tors. eta vs tors. theta energy: -54.460
Dist. restrs. and SS energy: 1.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -708.817345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.817345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.652778 (E_RNA)
where:
Base-Base interactions energy: -501.947
where: short stacking energy: -209.053
Base-Backbone interact. energy: -0.050
local terms energy: -208.655677
where:
bonds (distance) C4'-P energy: -41.074
bonds (distance) P-C4' energy: -42.522
flat angles C4'-P-C4' energy: -46.258
flat angles P-C4'-P energy: -29.954
tors. eta vs tors. theta energy: -48.849
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: 10, replica: 3
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -683.440928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.440928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.914919 (E_RNA)
where:
Base-Base interactions energy: -469.797
where: short stacking energy: -184.290
Base-Backbone interact. energy: -0.584
local terms energy: -214.533505
where:
bonds (distance) C4'-P energy: -32.085
bonds (distance) P-C4' energy: -42.338
flat angles C4'-P-C4' energy: -45.554
flat angles P-C4'-P energy: -35.513
tors. eta vs tors. theta energy: -59.044
Dist. restrs. and SS energy: 1.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -932.627201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.627201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.206274 (E_RNA)
where:
Base-Base interactions energy: -643.285
where: short stacking energy: -283.557
Base-Backbone interact. energy: 0.176
local terms energy: -290.096842
where:
bonds (distance) C4'-P energy: -52.400
bonds (distance) P-C4' energy: -54.903
flat angles C4'-P-C4' energy: -63.789
flat angles P-C4'-P energy: -43.568
tors. eta vs tors. theta energy: -75.437
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: 9
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -903.084439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.084439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.184029 (E_RNA)
where:
Base-Base interactions energy: -641.413
where: short stacking energy: -272.932
Base-Backbone interact. energy: -0.269
local terms energy: -261.501700
where:
bonds (distance) C4'-P energy: -42.366
bonds (distance) P-C4' energy: -44.435
flat angles C4'-P-C4' energy: -52.804
flat angles P-C4'-P energy: -39.864
tors. eta vs tors. theta energy: -82.033
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -887.856448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.856448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.752649 (E_RNA)
where:
Base-Base interactions energy: -636.859
where: short stacking energy: -265.817
Base-Backbone interact. energy: -0.328
local terms energy: -251.566186
where:
bonds (distance) C4'-P energy: -38.976
bonds (distance) P-C4' energy: -49.924
flat angles C4'-P-C4' energy: -61.758
flat angles P-C4'-P energy: -30.582
tors. eta vs tors. theta energy: -70.327
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: 4, replica: 6
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -874.150708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.150708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.837585 (E_RNA)
where:
Base-Base interactions energy: -605.198
where: short stacking energy: -251.647
Base-Backbone interact. energy: -0.150
local terms energy: -269.488817
where:
bonds (distance) C4'-P energy: -48.398
bonds (distance) P-C4' energy: -56.826
flat angles C4'-P-C4' energy: -55.161
flat angles P-C4'-P energy: -36.801
tors. eta vs tors. theta energy: -72.303
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: 5, replica: 5
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -830.135782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.135782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.289056 (E_RNA)
where:
Base-Base interactions energy: -581.678
where: short stacking energy: -228.231
Base-Backbone interact. energy: -0.311
local terms energy: -250.299958
where:
bonds (distance) C4'-P energy: -44.094
bonds (distance) P-C4' energy: -49.431
flat angles C4'-P-C4' energy: -54.618
flat angles P-C4'-P energy: -31.949
tors. eta vs tors. theta energy: -70.208
Dist. restrs. and SS energy: 2.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -827.310931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.310931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.711674 (E_RNA)
where:
Base-Base interactions energy: -564.297
where: short stacking energy: -243.507
Base-Backbone interact. energy: -1.663
local terms energy: -261.752260
where:
bonds (distance) C4'-P energy: -53.372
bonds (distance) P-C4' energy: -45.713
flat angles C4'-P-C4' energy: -54.462
flat angles P-C4'-P energy: -38.830
tors. eta vs tors. theta energy: -69.375
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -818.186610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.186610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.528761 (E_RNA)
where:
Base-Base interactions energy: -590.265
where: short stacking energy: -244.595
Base-Backbone interact. energy: -0.574
local terms energy: -228.689795
where:
bonds (distance) C4'-P energy: -34.489
bonds (distance) P-C4' energy: -45.043
flat angles C4'-P-C4' energy: -46.718
flat angles P-C4'-P energy: -34.384
tors. eta vs tors. theta energy: -68.055
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: 79
Temperature: 1.250000
Total energy: -758.950711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.950711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.442678 (E_RNA)
where:
Base-Base interactions energy: -542.954
where: short stacking energy: -222.978
Base-Backbone interact. energy: -1.054
local terms energy: -215.434725
where:
bonds (distance) C4'-P energy: -36.151
bonds (distance) P-C4' energy: -43.030
flat angles C4'-P-C4' energy: -47.145
flat angles P-C4'-P energy: -25.641
tors. eta vs tors. theta energy: -63.468
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: 9, replica: 2
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -733.790173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.790173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.820210 (E_RNA)
where:
Base-Base interactions energy: -511.191
where: short stacking energy: -209.029
Base-Backbone interact. energy: -0.795
local terms energy: -222.834592
where:
bonds (distance) C4'-P energy: -45.486
bonds (distance) P-C4' energy: -45.353
flat angles C4'-P-C4' energy: -56.664
flat angles P-C4'-P energy: -23.379
tors. eta vs tors. theta energy: -51.952
Dist. restrs. and SS energy: 1.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -700.357223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.357223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.312718 (E_RNA)
where:
Base-Base interactions energy: -496.439
where: short stacking energy: -198.709
Base-Backbone interact. energy: -0.224
local terms energy: -205.649233
where:
bonds (distance) C4'-P energy: -36.613
bonds (distance) P-C4' energy: -45.475
flat angles C4'-P-C4' energy: -47.971
flat angles P-C4'-P energy: -22.074
tors. eta vs tors. theta energy: -53.516
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: 9
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -921.386841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.386841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.136428 (E_RNA)
where:
Base-Base interactions energy: -644.089
where: short stacking energy: -265.436
Base-Backbone interact. energy: -0.562
local terms energy: -278.485068
where:
bonds (distance) C4'-P energy: -50.264
bonds (distance) P-C4' energy: -55.613
flat angles C4'-P-C4' energy: -49.659
flat angles P-C4'-P energy: -42.689
tors. eta vs tors. theta energy: -80.259
Dist. restrs. and SS energy: 1.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -912.318896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.318896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.886793 (E_RNA)
where:
Base-Base interactions energy: -634.332
where: short stacking energy: -261.374
Base-Backbone interact. energy: -0.899
local terms energy: -277.656536
where:
bonds (distance) C4'-P energy: -49.511
bonds (distance) P-C4' energy: -50.423
flat angles C4'-P-C4' energy: -61.329
flat angles P-C4'-P energy: -45.115
tors. eta vs tors. theta energy: -71.278
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: 3, replica: 1
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -892.010821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.010821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.796777 (E_RNA)
where:
Base-Base interactions energy: -631.532
where: short stacking energy: -266.700
Base-Backbone interact. energy: 0.662
local terms energy: -261.926904
where:
bonds (distance) C4'-P energy: -47.234
bonds (distance) P-C4' energy: -51.880
flat angles C4'-P-C4' energy: -55.492
flat angles P-C4'-P energy: -39.097
tors. eta vs tors. theta energy: -68.224
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: 6
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -874.510689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.510689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.179480 (E_RNA)
where:
Base-Base interactions energy: -613.299
where: short stacking energy: -237.789
Base-Backbone interact. energy: -0.505
local terms energy: -261.375022
where:
bonds (distance) C4'-P energy: -54.458
bonds (distance) P-C4' energy: -52.491
flat angles C4'-P-C4' energy: -50.897
flat angles P-C4'-P energy: -31.407
tors. eta vs tors. theta energy: -72.122
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: 4
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -847.591442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.591442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.025441 (E_RNA)
where:
Base-Base interactions energy: -595.839
where: short stacking energy: -246.720
Base-Backbone interact. energy: -0.604
local terms energy: -251.582181
where:
bonds (distance) C4'-P energy: -41.905
bonds (distance) P-C4' energy: -48.418
flat angles C4'-P-C4' energy: -57.636
flat angles P-C4'-P energy: -35.242
tors. eta vs tors. theta energy: -68.382
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -811.555921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.555921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.919982 (E_RNA)
where:
Base-Base interactions energy: -583.764
where: short stacking energy: -239.333
Base-Backbone interact. energy: -0.928
local terms energy: -229.228219
where:
bonds (distance) C4'-P energy: -47.451
bonds (distance) P-C4' energy: -41.675
flat angles C4'-P-C4' energy: -55.225
flat angles P-C4'-P energy: -21.333
tors. eta vs tors. theta energy: -63.544
Dist. restrs. and SS energy: 2.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -782.701269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.701269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.601576 (E_RNA)
where:
Base-Base interactions energy: -564.205
where: short stacking energy: -227.786
Base-Backbone interact. energy: -0.890
local terms energy: -218.506015
where:
bonds (distance) C4'-P energy: -40.754
bonds (distance) P-C4' energy: -41.804
flat angles C4'-P-C4' energy: -47.405
flat angles P-C4'-P energy: -30.154
tors. eta vs tors. theta energy: -58.389
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: 8, replica: 7
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -790.958203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.958203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.735696 (E_RNA)
where:
Base-Base interactions energy: -577.483
where: short stacking energy: -221.944
Base-Backbone interact. energy: -0.907
local terms energy: -214.345777
where:
bonds (distance) C4'-P energy: -46.830
bonds (distance) P-C4' energy: -29.079
flat angles C4'-P-C4' energy: -47.416
flat angles P-C4'-P energy: -27.317
tors. eta vs tors. theta energy: -63.703
Dist. restrs. and SS energy: 1.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -715.315326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.315326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.880020 (E_RNA)
where:
Base-Base interactions energy: -516.897
where: short stacking energy: -221.699
Base-Backbone interact. energy: -0.587
local terms energy: -198.396823
where:
bonds (distance) C4'-P energy: -39.041
bonds (distance) P-C4' energy: -31.590
flat angles C4'-P-C4' energy: -45.635
flat angles P-C4'-P energy: -26.023
tors. eta vs tors. theta energy: -56.108
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: 10, replica: 2
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -718.603490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.603490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.695094 (E_RNA)
where:
Base-Base interactions energy: -515.776
where: short stacking energy: -222.409
Base-Backbone interact. energy: 0.653
local terms energy: -207.571693
where:
bonds (distance) C4'-P energy: -36.180
bonds (distance) P-C4' energy: -36.871
flat angles C4'-P-C4' energy: -56.069
flat angles P-C4'-P energy: -20.842
tors. eta vs tors. theta energy: -57.609
Dist. restrs. and SS energy: 4.092 (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: 9
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -919.282318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.282318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.458114 (E_RNA)
where:
Base-Base interactions energy: -636.452
where: short stacking energy: -274.790
Base-Backbone interact. energy: -0.491
local terms energy: -285.515183
where:
bonds (distance) C4'-P energy: -50.423
bonds (distance) P-C4' energy: -51.508
flat angles C4'-P-C4' energy: -63.730
flat angles P-C4'-P energy: -41.181
tors. eta vs tors. theta energy: -78.673
Dist. restrs. and SS energy: 3.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -906.409713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.409713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.363763 (E_RNA)
where:
Base-Base interactions energy: -635.232
where: short stacking energy: -252.247
Base-Backbone interact. energy: -0.907
local terms energy: -271.224891
where:
bonds (distance) C4'-P energy: -46.960
bonds (distance) P-C4' energy: -52.507
flat angles C4'-P-C4' energy: -60.086
flat angles P-C4'-P energy: -36.349
tors. eta vs tors. theta energy: -75.323
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: 3, replica: 1
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -896.814451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.814451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.314665 (E_RNA)
where:
Base-Base interactions energy: -632.840
where: short stacking energy: -266.701
Base-Backbone interact. energy: 1.027
local terms energy: -265.501584
where:
bonds (distance) C4'-P energy: -52.206
bonds (distance) P-C4' energy: -50.347
flat angles C4'-P-C4' energy: -54.420
flat angles P-C4'-P energy: -35.973
tors. eta vs tors. theta energy: -72.555
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -869.019687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.019687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.425333 (E_RNA)
where:
Base-Base interactions energy: -605.245
where: short stacking energy: -249.503
Base-Backbone interact. energy: -0.218
local terms energy: -263.962574
where:
bonds (distance) C4'-P energy: -39.905
bonds (distance) P-C4' energy: -55.411
flat angles C4'-P-C4' energy: -48.346
flat angles P-C4'-P energy: -41.501
tors. eta vs tors. theta energy: -78.799
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -826.902142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.902142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.893564 (E_RNA)
where:
Base-Base interactions energy: -585.991
where: short stacking energy: -216.356
Base-Backbone interact. energy: -2.045
local terms energy: -239.857957
where:
bonds (distance) C4'-P energy: -45.253
bonds (distance) P-C4' energy: -44.268
flat angles C4'-P-C4' energy: -54.898
flat angles P-C4'-P energy: -32.448
tors. eta vs tors. theta energy: -62.991
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: 6, replica: 10
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -768.368879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.368879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.311649 (E_RNA)
where:
Base-Base interactions energy: -526.684
where: short stacking energy: -204.480
Base-Backbone interact. energy: -1.134
local terms energy: -241.492725
where:
bonds (distance) C4'-P energy: -48.026
bonds (distance) P-C4' energy: -51.796
flat angles C4'-P-C4' energy: -55.005
flat angles P-C4'-P energy: -34.165
tors. eta vs tors. theta energy: -52.501
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: 81
Temperature: 1.200000
Total energy: -778.220472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.220472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.886867 (E_RNA)
where:
Base-Base interactions energy: -548.346
where: short stacking energy: -209.775
Base-Backbone interact. energy: 0.493
local terms energy: -232.033805
where:
bonds (distance) C4'-P energy: -43.394
bonds (distance) P-C4' energy: -47.342
flat angles C4'-P-C4' energy: -48.590
flat angles P-C4'-P energy: -35.752
tors. eta vs tors. theta energy: -56.956
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: 7
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -789.633272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.633272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.314354 (E_RNA)
where:
Base-Base interactions energy: -545.486
where: short stacking energy: -227.964
Base-Backbone interact. energy: -1.168
local terms energy: -243.661086
where:
bonds (distance) C4'-P energy: -46.797
bonds (distance) P-C4' energy: -54.192
flat angles C4'-P-C4' energy: -46.521
flat angles P-C4'-P energy: -29.696
tors. eta vs tors. theta energy: -66.454
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -704.261896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.261896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.194950 (E_RNA)
where:
Base-Base interactions energy: -510.805
where: short stacking energy: -185.279
Base-Backbone interact. energy: -1.122
local terms energy: -195.268849
where:
bonds (distance) C4'-P energy: -37.391
bonds (distance) P-C4' energy: -48.863
flat angles C4'-P-C4' energy: -41.258
flat angles P-C4'-P energy: -23.121
tors. eta vs tors. theta energy: -44.635
Dist. restrs. and SS energy: 2.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -659.148673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.148673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.535066 (E_RNA)
where:
Base-Base interactions energy: -473.412
where: short stacking energy: -179.663
Base-Backbone interact. energy: 4.065
local terms energy: -193.187428
where:
bonds (distance) C4'-P energy: -36.162
bonds (distance) P-C4' energy: -39.122
flat angles C4'-P-C4' energy: -48.857
flat angles P-C4'-P energy: -22.656
tors. eta vs tors. theta energy: -46.389
Dist. restrs. and SS energy: 3.386 (S_DIST_RNA)
chem. 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: -929.130192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.130192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.186054 (E_RNA)
where:
Base-Base interactions energy: -641.248
where: short stacking energy: -269.775
Base-Backbone interact. energy: -0.816
local terms energy: -288.122222
where:
bonds (distance) C4'-P energy: -55.204
bonds (distance) P-C4' energy: -59.561
flat angles C4'-P-C4' energy: -55.861
flat angles P-C4'-P energy: -37.394
tors. eta vs tors. theta energy: -80.102
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: 9
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -898.692904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.692904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.896611 (E_RNA)
where:
Base-Base interactions energy: -620.528
where: short stacking energy: -273.194
Base-Backbone interact. energy: -0.292
local terms energy: -279.076288
where:
bonds (distance) C4'-P energy: -46.458
bonds (distance) P-C4' energy: -54.366
flat angles C4'-P-C4' energy: -58.449
flat angles P-C4'-P energy: -38.950
tors. eta vs tors. theta energy: -80.854
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: 1
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -893.565654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.565654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.844282 (E_RNA)
where:
Base-Base interactions energy: -620.347
where: short stacking energy: -265.730
Base-Backbone interact. energy: 2.503
local terms energy: -276.000262
where:
bonds (distance) C4'-P energy: -54.010
bonds (distance) P-C4' energy: -47.075
flat angles C4'-P-C4' energy: -56.831
flat angles P-C4'-P energy: -41.516
tors. eta vs tors. theta energy: -76.568
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -858.452695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.452695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.052053 (E_RNA)
where:
Base-Base interactions energy: -604.541
where: short stacking energy: -243.362
Base-Backbone interact. energy: -0.987
local terms energy: -253.523714
where:
bonds (distance) C4'-P energy: -51.114
bonds (distance) P-C4' energy: -42.218
flat angles C4'-P-C4' energy: -55.502
flat angles P-C4'-P energy: -33.649
tors. eta vs tors. theta energy: -71.041
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: 5, replica: 4
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -848.671371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.671371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.040811 (E_RNA)
where:
Base-Base interactions energy: -588.291
where: short stacking energy: -250.537
Base-Backbone interact. energy: -0.587
local terms energy: -260.162800
where:
bonds (distance) C4'-P energy: -45.456
bonds (distance) P-C4' energy: -48.307
flat angles C4'-P-C4' energy: -56.083
flat angles P-C4'-P energy: -41.570
tors. eta vs tors. theta energy: -68.746
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -857.498447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.498447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.661458 (E_RNA)
where:
Base-Base interactions energy: -587.762
where: short stacking energy: -255.103
Base-Backbone interact. energy: -0.399
local terms energy: -270.500285
where:
bonds (distance) C4'-P energy: -46.399
bonds (distance) P-C4' energy: -55.688
flat angles C4'-P-C4' energy: -53.130
flat angles P-C4'-P energy: -41.145
tors. eta vs tors. theta energy: -74.138
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: 7
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -809.809783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.809783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.244325 (E_RNA)
where:
Base-Base interactions energy: -582.828
where: short stacking energy: -237.280
Base-Backbone interact. energy: 0.514
local terms energy: -227.929481
where:
bonds (distance) C4'-P energy: -38.473
bonds (distance) P-C4' energy: -43.710
flat angles C4'-P-C4' energy: -44.351
flat angles P-C4'-P energy: -35.186
tors. eta vs tors. theta energy: -66.209
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: 8, replica: 5
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -735.253517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.253517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.725218 (E_RNA)
where:
Base-Base interactions energy: -520.063
where: short stacking energy: -222.005
Base-Backbone interact. energy: -0.451
local terms energy: -216.211035
where:
bonds (distance) C4'-P energy: -47.224
bonds (distance) P-C4' energy: -43.648
flat angles C4'-P-C4' energy: -44.139
flat angles P-C4'-P energy: -29.561
tors. eta vs tors. theta energy: -51.638
Dist. restrs. and SS energy: 1.472 (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: 3
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -696.102784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.102784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.210576 (E_RNA)
where:
Base-Base interactions energy: -493.132
where: short stacking energy: -198.856
Base-Backbone interact. energy: 0.164
local terms energy: -204.243004
where:
bonds (distance) C4'-P energy: -35.541
bonds (distance) P-C4' energy: -48.433
flat angles C4'-P-C4' energy: -39.732
flat angles P-C4'-P energy: -30.383
tors. eta vs tors. theta energy: -50.155
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: 10, replica: 2
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -661.803475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.803475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.211969 (E_RNA)
where:
Base-Base interactions energy: -458.770
where: short stacking energy: -180.102
Base-Backbone interact. energy: -1.239
local terms energy: -205.202350
where:
bonds (distance) C4'-P energy: -52.485
bonds (distance) P-C4' energy: -47.056
flat angles C4'-P-C4' energy: -44.051
flat angles P-C4'-P energy: -20.322
tors. eta vs tors. theta energy: -41.288
Dist. restrs. and SS energy: 3.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -955.114992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.114992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.754947 (E_RNA)
where:
Base-Base interactions energy: -668.321
where: short stacking energy: -287.053
Base-Backbone interact. energy: -0.978
local terms energy: -286.455629
where:
bonds (distance) C4'-P energy: -54.586
bonds (distance) P-C4' energy: -45.887
flat angles C4'-P-C4' energy: -60.468
flat angles P-C4'-P energy: -44.176
tors. eta vs tors. theta energy: -81.339
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: 2, replica: 1
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -897.830014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.830014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.980366 (E_RNA)
where:
Base-Base interactions energy: -632.905
where: short stacking energy: -253.705
Base-Backbone interact. energy: -0.117
local terms energy: -264.958388
where:
bonds (distance) C4'-P energy: -50.001
bonds (distance) P-C4' energy: -45.348
flat angles C4'-P-C4' energy: -56.306
flat angles P-C4'-P energy: -36.807
tors. eta vs tors. theta energy: -76.496
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -897.536180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.536180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.906123 (E_RNA)
where:
Base-Base interactions energy: -618.443
where: short stacking energy: -255.170
Base-Backbone interact. energy: -0.051
local terms energy: -279.412592
where:
bonds (distance) C4'-P energy: -53.036
bonds (distance) P-C4' energy: -54.737
flat angles C4'-P-C4' energy: -58.712
flat angles P-C4'-P energy: -36.875
tors. eta vs tors. theta energy: -76.053
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -844.595676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.595676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.065241 (E_RNA)
where:
Base-Base interactions energy: -605.654
where: short stacking energy: -252.561
Base-Backbone interact. energy: -2.046
local terms energy: -237.364573
where:
bonds (distance) C4'-P energy: -38.687
bonds (distance) P-C4' energy: -45.798
flat angles C4'-P-C4' energy: -50.973
flat angles P-C4'-P energy: -33.136
tors. eta vs tors. theta energy: -68.771
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -844.184034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.184034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.561691 (E_RNA)
where:
Base-Base interactions energy: -582.768
where: short stacking energy: -232.379
Base-Backbone interact. energy: -1.683
local terms energy: -260.110583
where:
bonds (distance) C4'-P energy: -43.583
bonds (distance) P-C4' energy: -54.001
flat angles C4'-P-C4' energy: -56.957
flat angles P-C4'-P energy: -35.516
tors. eta vs tors. theta energy: -70.054
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: 6, replica: 7
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -820.245463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.245463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.036353 (E_RNA)
where:
Base-Base interactions energy: -599.585
where: short stacking energy: -242.396
Base-Backbone interact. energy: 0.755
local terms energy: -222.206408
where:
bonds (distance) C4'-P energy: -43.087
bonds (distance) P-C4' energy: -33.821
flat angles C4'-P-C4' energy: -44.852
flat angles P-C4'-P energy: -30.950
tors. eta vs tors. theta energy: -69.497
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: 7, replica: 10
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -807.651799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.651799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.942730 (E_RNA)
where:
Base-Base interactions energy: -578.457
where: short stacking energy: -221.816
Base-Backbone interact. energy: -0.487
local terms energy: -231.998246
where:
bonds (distance) C4'-P energy: -46.635
bonds (distance) P-C4' energy: -37.756
flat angles C4'-P-C4' energy: -49.606
flat angles P-C4'-P energy: -35.405
tors. eta vs tors. theta energy: -62.597
Dist. restrs. and SS energy: 3.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -760.766281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.766281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.211664 (E_RNA)
where:
Base-Base interactions energy: -535.077
where: short stacking energy: -218.665
Base-Backbone interact. energy: -1.565
local terms energy: -224.570050
where:
bonds (distance) C4'-P energy: -36.802
bonds (distance) P-C4' energy: -40.836
flat angles C4'-P-C4' energy: -48.560
flat angles P-C4'-P energy: -35.397
tors. eta vs tors. theta energy: -62.976
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -734.749968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.749968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.789919 (E_RNA)
where:
Base-Base interactions energy: -518.754
where: short stacking energy: -208.837
Base-Backbone interact. energy: -1.581
local terms energy: -215.455624
where:
bonds (distance) C4'-P energy: -39.107
bonds (distance) P-C4' energy: -36.713
flat angles C4'-P-C4' energy: -50.093
flat angles P-C4'-P energy: -37.631
tors. eta vs tors. theta energy: -51.912
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -655.750555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.750555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.985601 (E_RNA)
where:
Base-Base interactions energy: -460.767
where: short stacking energy: -192.079
Base-Backbone interact. energy: 0.145
local terms energy: -197.363537
where:
bonds (distance) C4'-P energy: -26.375
bonds (distance) P-C4' energy: -41.870
flat angles C4'-P-C4' energy: -45.258
flat angles P-C4'-P energy: -30.294
tors. eta vs tors. theta energy: -53.567
Dist. restrs. and SS energy: 2.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -946.266365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.266365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.443650 (E_RNA)
where:
Base-Base interactions energy: -659.223
where: short stacking energy: -277.550
Base-Backbone interact. energy: -1.747
local terms energy: -285.474007
where:
bonds (distance) C4'-P energy: -50.041
bonds (distance) P-C4' energy: -55.083
flat angles C4'-P-C4' energy: -58.926
flat angles P-C4'-P energy: -39.774
tors. eta vs tors. theta energy: -81.651
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -885.568203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.568203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.160742 (E_RNA)
where:
Base-Base interactions energy: -612.241
where: short stacking energy: -252.756
Base-Backbone interact. energy: -0.559
local terms energy: -273.360723
where:
bonds (distance) C4'-P energy: -52.971
bonds (distance) P-C4' energy: -54.841
flat angles C4'-P-C4' energy: -56.763
flat angles P-C4'-P energy: -38.449
tors. eta vs tors. theta energy: -70.337
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: 84
Temperature: 1.000000
Total energy: -898.701175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.701175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.362372 (E_RNA)
where:
Base-Base interactions energy: -630.475
where: short stacking energy: -259.585
Base-Backbone interact. energy: -0.573
local terms energy: -268.314918
where:
bonds (distance) C4'-P energy: -44.890
bonds (distance) P-C4' energy: -51.329
flat angles C4'-P-C4' energy: -58.217
flat angles P-C4'-P energy: -36.856
tors. eta vs tors. theta energy: -77.024
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -877.565268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.565268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.885643 (E_RNA)
where:
Base-Base interactions energy: -615.468
where: short stacking energy: -255.420
Base-Backbone interact. energy: 0.735
local terms energy: -263.153165
where:
bonds (distance) C4'-P energy: -52.620
bonds (distance) P-C4' energy: -37.296
flat angles C4'-P-C4' energy: -55.815
flat angles P-C4'-P energy: -38.487
tors. eta vs tors. theta energy: -78.936
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -840.160288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.160288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.078491 (E_RNA)
where:
Base-Base interactions energy: -603.913
where: short stacking energy: -243.470
Base-Backbone interact. energy: -0.401
local terms energy: -237.764642
where:
bonds (distance) C4'-P energy: -35.245
bonds (distance) P-C4' energy: -46.265
flat angles C4'-P-C4' energy: -51.088
flat angles P-C4'-P energy: -36.508
tors. eta vs tors. theta energy: -68.659
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: 6, replica: 7
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -829.745056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.745056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.409218 (E_RNA)
where:
Base-Base interactions energy: -571.341
where: short stacking energy: -230.818
Base-Backbone interact. energy: 0.497
local terms energy: -263.564830
where:
bonds (distance) C4'-P energy: -49.545
bonds (distance) P-C4' energy: -53.650
flat angles C4'-P-C4' energy: -54.596
flat angles P-C4'-P energy: -40.808
tors. eta vs tors. theta energy: -64.966
Dist. restrs. and SS energy: 4.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -774.957144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.957144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.071066 (E_RNA)
where:
Base-Base interactions energy: -553.392
where: short stacking energy: -236.326
Base-Backbone interact. energy: -0.749
local terms energy: -221.929891
where:
bonds (distance) C4'-P energy: -38.462
bonds (distance) P-C4' energy: -42.961
flat angles C4'-P-C4' energy: -55.284
flat angles P-C4'-P energy: -25.053
tors. eta vs tors. theta energy: -60.170
Dist. restrs. and SS energy: 1.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -787.108717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.108717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.480067 (E_RNA)
where:
Base-Base interactions energy: -554.006
where: short stacking energy: -237.772
Base-Backbone interact. energy: -0.382
local terms energy: -234.091967
where:
bonds (distance) C4'-P energy: -51.878
bonds (distance) P-C4' energy: -44.797
flat angles C4'-P-C4' energy: -48.230
flat angles P-C4'-P energy: -22.871
tors. eta vs tors. theta energy: -66.315
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: 9, replica: 3
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -710.950271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.950271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.575236 (E_RNA)
where:
Base-Base interactions energy: -519.351
where: short stacking energy: -206.818
Base-Backbone interact. energy: -1.487
local terms energy: -190.736789
where:
bonds (distance) C4'-P energy: -33.638
bonds (distance) P-C4' energy: -34.714
flat angles C4'-P-C4' energy: -40.148
flat angles P-C4'-P energy: -25.572
tors. eta vs tors. theta energy: -56.666
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: 10, replica: 2
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -645.570497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.570497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.698747 (E_RNA)
where:
Base-Base interactions energy: -449.856
where: short stacking energy: -186.741
Base-Backbone interact. energy: -0.990
local terms energy: -201.853102
where:
bonds (distance) C4'-P energy: -39.490
bonds (distance) P-C4' energy: -39.583
flat angles C4'-P-C4' energy: -37.876
flat angles P-C4'-P energy: -31.714
tors. eta vs tors. theta energy: -53.191
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: 1, replica: 8
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -921.171185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.171185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.669466 (E_RNA)
where:
Base-Base interactions energy: -626.594
where: short stacking energy: -261.494
Base-Backbone interact. energy: -0.853
local terms energy: -294.222549
where:
bonds (distance) C4'-P energy: -52.089
bonds (distance) P-C4' energy: -52.430
flat angles C4'-P-C4' energy: -57.852
flat angles P-C4'-P energy: -51.806
tors. eta vs tors. theta energy: -80.046
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: 1
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -906.648121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.648121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.371510 (E_RNA)
where:
Base-Base interactions energy: -634.184
where: short stacking energy: -272.422
Base-Backbone interact. energy: -0.045
local terms energy: -273.142295
where:
bonds (distance) C4'-P energy: -52.785
bonds (distance) P-C4' energy: -48.131
flat angles C4'-P-C4' energy: -56.509
flat angles P-C4'-P energy: -39.704
tors. eta vs tors. theta energy: -76.012
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: 4
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -877.375313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.375313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.531228 (E_RNA)
where:
Base-Base interactions energy: -620.680
where: short stacking energy: -251.589
Base-Backbone interact. energy: -0.909
local terms energy: -255.941716
where:
bonds (distance) C4'-P energy: -44.575
bonds (distance) P-C4' energy: -54.015
flat angles C4'-P-C4' energy: -45.471
flat angles P-C4'-P energy: -40.346
tors. eta vs tors. theta energy: -71.533
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -849.795321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.795321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.380632 (E_RNA)
where:
Base-Base interactions energy: -602.085
where: short stacking energy: -243.210
Base-Backbone interact. energy: -1.189
local terms energy: -247.106362
where:
bonds (distance) C4'-P energy: -47.373
bonds (distance) P-C4' energy: -57.161
flat angles C4'-P-C4' energy: -40.749
flat angles P-C4'-P energy: -28.789
tors. eta vs tors. theta energy: -73.034
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: 5, replica: 6
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -840.993029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.993029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.376159 (E_RNA)
where:
Base-Base interactions energy: -597.066
where: short stacking energy: -247.210
Base-Backbone interact. energy: -1.003
local terms energy: -243.306930
where:
bonds (distance) C4'-P energy: -47.964
bonds (distance) P-C4' energy: -41.013
flat angles C4'-P-C4' energy: -48.840
flat angles P-C4'-P energy: -36.186
tors. eta vs tors. theta energy: -69.303
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -824.892228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.892228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.728524 (E_RNA)
where:
Base-Base interactions energy: -576.404
where: short stacking energy: -233.928
Base-Backbone interact. energy: 2.138
local terms energy: -251.463188
where:
bonds (distance) C4'-P energy: -48.659
bonds (distance) P-C4' energy: -37.200
flat angles C4'-P-C4' energy: -57.359
flat angles P-C4'-P energy: -33.693
tors. eta vs tors. theta energy: -74.552
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: 7, replica: 5
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -764.245438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.245438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.804381 (E_RNA)
where:
Base-Base interactions energy: -535.438
where: short stacking energy: -216.291
Base-Backbone interact. energy: 1.052
local terms energy: -230.418500
where:
bonds (distance) C4'-P energy: -36.159
bonds (distance) P-C4' energy: -53.260
flat angles C4'-P-C4' energy: -44.150
flat angles P-C4'-P energy: -35.704
tors. eta vs tors. theta energy: -61.146
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: 8, replica: 3
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -716.883317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.883317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.050057 (E_RNA)
where:
Base-Base interactions energy: -495.578
where: short stacking energy: -202.658
Base-Backbone interact. energy: -0.488
local terms energy: -221.984814
where:
bonds (distance) C4'-P energy: -38.143
bonds (distance) P-C4' energy: -50.996
flat angles C4'-P-C4' energy: -42.774
flat angles P-C4'-P energy: -35.311
tors. eta vs tors. theta energy: -54.760
Dist. restrs. and SS energy: 1.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -761.415109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.415109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.225357 (E_RNA)
where:
Base-Base interactions energy: -551.948
where: short stacking energy: -226.124
Base-Backbone interact. energy: 4.024
local terms energy: -214.301392
where:
bonds (distance) C4'-P energy: -39.725
bonds (distance) P-C4' energy: -41.543
flat angles C4'-P-C4' energy: -41.160
flat angles P-C4'-P energy: -29.286
tors. eta vs tors. theta energy: -62.588
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: 10, replica: 2
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -670.314747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.314747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.043381 (E_RNA)
where:
Base-Base interactions energy: -472.599
where: short stacking energy: -188.637
Base-Backbone interact. energy: -1.179
local terms energy: -201.265516
where:
bonds (distance) C4'-P energy: -30.270
bonds (distance) P-C4' energy: -51.729
flat angles C4'-P-C4' energy: -43.779
flat angles P-C4'-P energy: -22.181
tors. eta vs tors. theta energy: -53.308
Dist. restrs. and SS energy: 4.729 (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: 8
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -928.860394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.860394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.125526 (E_RNA)
where:
Base-Base interactions energy: -652.111
where: short stacking energy: -272.726
Base-Backbone interact. energy: -0.504
local terms energy: -277.510974
where:
bonds (distance) C4'-P energy: -57.582
bonds (distance) P-C4' energy: -50.003
flat angles C4'-P-C4' energy: -48.765
flat angles P-C4'-P energy: -41.927
tors. eta vs tors. theta energy: -79.235
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: 1
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -929.545401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.545401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.884061 (E_RNA)
where:
Base-Base interactions energy: -647.902
where: short stacking energy: -269.325
Base-Backbone interact. energy: -1.207
local terms energy: -280.775239
where:
bonds (distance) C4'-P energy: -48.025
bonds (distance) P-C4' energy: -54.711
flat angles C4'-P-C4' energy: -53.976
flat angles P-C4'-P energy: -44.683
tors. eta vs tors. theta energy: -79.381
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: 3, replica: 9
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -879.704301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.704301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.356895 (E_RNA)
where:
Base-Base interactions energy: -616.296
where: short stacking energy: -257.443
Base-Backbone interact. energy: 0.085
local terms energy: -264.146138
where:
bonds (distance) C4'-P energy: -47.057
bonds (distance) P-C4' energy: -46.835
flat angles C4'-P-C4' energy: -55.273
flat angles P-C4'-P energy: -40.982
tors. eta vs tors. theta energy: -73.999
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: 4, replica: 4
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -863.776397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.776397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.678068 (E_RNA)
where:
Base-Base interactions energy: -608.920
where: short stacking energy: -263.314
Base-Backbone interact. energy: 0.196
local terms energy: -255.954461
where:
bonds (distance) C4'-P energy: -46.185
bonds (distance) P-C4' energy: -43.239
flat angles C4'-P-C4' energy: -55.612
flat angles P-C4'-P energy: -36.977
tors. eta vs tors. theta energy: -73.941
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: 6
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -842.269885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.269885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.638754 (E_RNA)
where:
Base-Base interactions energy: -591.764
where: short stacking energy: -233.980
Base-Backbone interact. energy: 0.056
local terms energy: -251.931449
where:
bonds (distance) C4'-P energy: -42.281
bonds (distance) P-C4' energy: -50.570
flat angles C4'-P-C4' energy: -54.604
flat angles P-C4'-P energy: -37.123
tors. eta vs tors. theta energy: -67.353
Dist. restrs. and SS energy: 1.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -821.931964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.931964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.480373 (E_RNA)
where:
Base-Base interactions energy: -595.093
where: short stacking energy: -250.234
Base-Backbone interact. energy: -0.739
local terms energy: -226.647956
where:
bonds (distance) C4'-P energy: -46.109
bonds (distance) P-C4' energy: -37.303
flat angles C4'-P-C4' energy: -44.671
flat angles P-C4'-P energy: -33.924
tors. eta vs tors. theta energy: -64.641
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: 7, replica: 5
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -776.562193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.562193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.560141 (E_RNA)
where:
Base-Base interactions energy: -546.155
where: short stacking energy: -213.756
Base-Backbone interact. energy: -0.646
local terms energy: -230.758850
where:
bonds (distance) C4'-P energy: -42.643
bonds (distance) P-C4' energy: -40.671
flat angles C4'-P-C4' energy: -45.576
flat angles P-C4'-P energy: -40.725
tors. eta vs tors. theta energy: -61.144
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: 3
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -740.802270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.802270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.234922 (E_RNA)
where:
Base-Base interactions energy: -529.252
where: short stacking energy: -214.148
Base-Backbone interact. energy: -0.787
local terms energy: -211.196470
where:
bonds (distance) C4'-P energy: -33.476
bonds (distance) P-C4' energy: -49.667
flat angles C4'-P-C4' energy: -46.570
flat angles P-C4'-P energy: -19.369
tors. eta vs tors. theta energy: -62.116
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: 9, replica: 10
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -708.884895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.884895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.459934 (E_RNA)
where:
Base-Base interactions energy: -512.161
where: short stacking energy: -198.802
Base-Backbone interact. energy: 2.542
local terms energy: -199.841061
where:
bonds (distance) C4'-P energy: -47.744
bonds (distance) P-C4' energy: -36.009
flat angles C4'-P-C4' energy: -51.402
flat angles P-C4'-P energy: -20.029
tors. eta vs tors. theta energy: -44.658
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: 10, replica: 2
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -702.099571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.099571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.289934 (E_RNA)
where:
Base-Base interactions energy: -496.930
where: short stacking energy: -195.537
Base-Backbone interact. energy: 0.217
local terms energy: -207.576572
where:
bonds (distance) C4'-P energy: -41.696
bonds (distance) P-C4' energy: -42.493
flat angles C4'-P-C4' energy: -36.465
flat angles P-C4'-P energy: -29.236
tors. eta vs tors. theta energy: -57.687
Dist. restrs. and SS energy: 2.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -918.864552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.864552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.541047 (E_RNA)
where:
Base-Base interactions energy: -653.300
where: short stacking energy: -261.824
Base-Backbone interact. energy: -0.125
local terms energy: -266.115272
where:
bonds (distance) C4'-P energy: -53.114
bonds (distance) P-C4' energy: -41.765
flat angles C4'-P-C4' energy: -51.627
flat angles P-C4'-P energy: -41.451
tors. eta vs tors. theta energy: -78.158
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -924.482535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.482535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.187704 (E_RNA)
where:
Base-Base interactions energy: -651.802
where: short stacking energy: -276.556
Base-Backbone interact. energy: -0.371
local terms energy: -273.015494
where:
bonds (distance) C4'-P energy: -41.330
bonds (distance) P-C4' energy: -51.832
flat angles C4'-P-C4' energy: -56.788
flat angles P-C4'-P energy: -39.853
tors. eta vs tors. theta energy: -83.213
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: 3, replica: 9
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -875.651156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.651156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.467290 (E_RNA)
where:
Base-Base interactions energy: -619.299
where: short stacking energy: -263.846
Base-Backbone interact. energy: -0.584
local terms energy: -257.584482
where:
bonds (distance) C4'-P energy: -47.933
bonds (distance) P-C4' energy: -43.869
flat angles C4'-P-C4' energy: -57.703
flat angles P-C4'-P energy: -29.696
tors. eta vs tors. theta energy: -78.382
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: 4, replica: 4
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -840.954750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.954750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.057542 (E_RNA)
where:
Base-Base interactions energy: -585.099
where: short stacking energy: -248.802
Base-Backbone interact. energy: -0.557
local terms energy: -256.401670
where:
bonds (distance) C4'-P energy: -30.971
bonds (distance) P-C4' energy: -51.529
flat angles C4'-P-C4' energy: -57.400
flat angles P-C4'-P energy: -42.432
tors. eta vs tors. theta energy: -74.070
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: 6
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -860.637083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.637083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.722008 (E_RNA)
where:
Base-Base interactions energy: -609.354
where: short stacking energy: -251.620
Base-Backbone interact. energy: -0.516
local terms energy: -251.851678
where:
bonds (distance) C4'-P energy: -43.225
bonds (distance) P-C4' energy: -46.254
flat angles C4'-P-C4' energy: -51.646
flat angles P-C4'-P energy: -42.096
tors. eta vs tors. theta energy: -68.631
Dist. restrs. and SS energy: 1.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -782.662693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.662693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.369486 (E_RNA)
where:
Base-Base interactions energy: -540.841
where: short stacking energy: -220.440
Base-Backbone interact. energy: 1.171
local terms energy: -243.699811
where:
bonds (distance) C4'-P energy: -45.148
bonds (distance) P-C4' energy: -38.331
flat angles C4'-P-C4' energy: -55.567
flat angles P-C4'-P energy: -39.631
tors. eta vs tors. theta energy: -65.023
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -822.127525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.127525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.636570 (E_RNA)
where:
Base-Base interactions energy: -578.001
where: short stacking energy: -235.338
Base-Backbone interact. energy: 1.406
local terms energy: -246.041515
where:
bonds (distance) C4'-P energy: -52.530
bonds (distance) P-C4' energy: -47.999
flat angles C4'-P-C4' energy: -49.400
flat angles P-C4'-P energy: -29.234
tors. eta vs tors. theta energy: -66.879
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -762.089945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.089945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.662187 (E_RNA)
where:
Base-Base interactions energy: -542.285
where: short stacking energy: -213.133
Base-Backbone interact. energy: 1.774
local terms energy: -222.150977
where:
bonds (distance) C4'-P energy: -43.431
bonds (distance) P-C4' energy: -48.670
flat angles C4'-P-C4' energy: -44.499
flat angles P-C4'-P energy: -26.660
tors. eta vs tors. theta energy: -58.891
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: 9, replica: 3
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -707.563579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.563579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.266361 (E_RNA)
where:
Base-Base interactions energy: -495.104
where: short stacking energy: -194.962
Base-Backbone interact. energy: 2.472
local terms energy: -215.634776
where:
bonds (distance) C4'-P energy: -40.435
bonds (distance) P-C4' energy: -33.140
flat angles C4'-P-C4' energy: -54.220
flat angles P-C4'-P energy: -33.545
tors. eta vs tors. theta energy: -54.295
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: 10, replica: 2
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -693.439387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.439387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.874295 (E_RNA)
where:
Base-Base interactions energy: -488.912
where: short stacking energy: -206.398
Base-Backbone interact. energy: -0.946
local terms energy: -207.016972
where:
bonds (distance) C4'-P energy: -41.253
bonds (distance) P-C4' energy: -37.068
flat angles C4'-P-C4' energy: -41.758
flat angles P-C4'-P energy: -25.294
tors. eta vs tors. theta energy: -61.643
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: 1, replica: 1
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -928.484303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.484303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.495143 (E_RNA)
where:
Base-Base interactions energy: -649.363
where: short stacking energy: -270.830
Base-Backbone interact. energy: 0.306
local terms energy: -280.437607
where:
bonds (distance) C4'-P energy: -51.905
bonds (distance) P-C4' energy: -53.777
flat angles C4'-P-C4' energy: -50.937
flat angles P-C4'-P energy: -45.356
tors. eta vs tors. theta energy: -78.463
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -917.995582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.995582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.514646 (E_RNA)
where:
Base-Base interactions energy: -643.044
where: short stacking energy: -270.053
Base-Backbone interact. energy: -1.012
local terms energy: -274.458407
where:
bonds (distance) C4'-P energy: -42.744
bonds (distance) P-C4' energy: -51.776
flat angles C4'-P-C4' energy: -57.956
flat angles P-C4'-P energy: -40.916
tors. eta vs tors. theta energy: -81.067
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: 3, replica: 9
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -899.775312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.775312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.153874 (E_RNA)
where:
Base-Base interactions energy: -628.180
where: short stacking energy: -255.935
Base-Backbone interact. energy: -2.289
local terms energy: -269.685543
where:
bonds (distance) C4'-P energy: -54.209
bonds (distance) P-C4' energy: -43.807
flat angles C4'-P-C4' energy: -61.740
flat angles P-C4'-P energy: -40.939
tors. eta vs tors. theta energy: -68.990
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -844.722705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.722705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.545700 (E_RNA)
where:
Base-Base interactions energy: -588.166
where: short stacking energy: -237.881
Base-Backbone interact. energy: 1.312
local terms energy: -258.691422
where:
bonds (distance) C4'-P energy: -47.904
bonds (distance) P-C4' energy: -44.337
flat angles C4'-P-C4' energy: -55.354
flat angles P-C4'-P energy: -40.359
tors. eta vs tors. theta energy: -70.737
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: 5, replica: 6
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -852.144751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.144751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.218640 (E_RNA)
where:
Base-Base interactions energy: -600.295
where: short stacking energy: -251.346
Base-Backbone interact. energy: -0.651
local terms energy: -252.272516
where:
bonds (distance) C4'-P energy: -42.132
bonds (distance) P-C4' energy: -44.659
flat angles C4'-P-C4' energy: -59.751
flat angles P-C4'-P energy: -37.244
tors. eta vs tors. theta energy: -68.487
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: 6, replica: 5
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -784.131737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.131737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.456576 (E_RNA)
where:
Base-Base interactions energy: -540.793
where: short stacking energy: -213.678
Base-Backbone interact. energy: -2.213
local terms energy: -241.451134
where:
bonds (distance) C4'-P energy: -48.627
bonds (distance) P-C4' energy: -43.114
flat angles C4'-P-C4' energy: -61.292
flat angles P-C4'-P energy: -33.514
tors. eta vs tors. theta energy: -54.904
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -789.457785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.457785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.544686 (E_RNA)
where:
Base-Base interactions energy: -549.963
where: short stacking energy: -223.124
Base-Backbone interact. energy: -1.638
local terms energy: -238.943641
where:
bonds (distance) C4'-P energy: -42.475
bonds (distance) P-C4' energy: -45.334
flat angles C4'-P-C4' energy: -57.022
flat angles P-C4'-P energy: -27.585
tors. eta vs tors. theta energy: -66.528
Dist. restrs. and SS energy: 1.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -777.918079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.918079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.367933 (E_RNA)
where:
Base-Base interactions energy: -551.002
where: short stacking energy: -220.141
Base-Backbone interact. energy: -1.428
local terms energy: -225.937877
where:
bonds (distance) C4'-P energy: -40.029
bonds (distance) P-C4' energy: -36.634
flat angles C4'-P-C4' energy: -44.001
flat angles P-C4'-P energy: -39.250
tors. eta vs tors. theta energy: -66.025
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: 9, replica: 2
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -724.128770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.128770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.663590 (E_RNA)
where:
Base-Base interactions energy: -517.045
where: short stacking energy: -219.855
Base-Backbone interact. energy: 0.712
local terms energy: -209.330300
where:
bonds (distance) C4'-P energy: -35.807
bonds (distance) P-C4' energy: -50.194
flat angles C4'-P-C4' energy: -35.463
flat angles P-C4'-P energy: -31.700
tors. eta vs tors. theta energy: -56.166
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: 10, replica: 3
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -679.031832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.031832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.150662 (E_RNA)
where:
Base-Base interactions energy: -474.027
where: short stacking energy: -182.603
Base-Backbone interact. energy: -0.049
local terms energy: -207.074031
where:
bonds (distance) C4'-P energy: -44.235
bonds (distance) P-C4' energy: -43.713
flat angles C4'-P-C4' energy: -44.665
flat angles P-C4'-P energy: -29.939
tors. eta vs tors. theta energy: -44.522
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: 1, replica: 1
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -944.277582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.277582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.540156 (E_RNA)
where:
Base-Base interactions energy: -653.617
where: short stacking energy: -271.078
Base-Backbone interact. energy: -1.694
local terms energy: -289.229735
where:
bonds (distance) C4'-P energy: -53.058
bonds (distance) P-C4' energy: -58.379
flat angles C4'-P-C4' energy: -53.535
flat angles P-C4'-P energy: -42.511
tors. eta vs tors. theta energy: -81.748
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -908.440657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.440657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.075562 (E_RNA)
where:
Base-Base interactions energy: -638.780
where: short stacking energy: -253.779
Base-Backbone interact. energy: -1.247
local terms energy: -269.048067
where:
bonds (distance) C4'-P energy: -50.728
bonds (distance) P-C4' energy: -54.570
flat angles C4'-P-C4' energy: -56.523
flat angles P-C4'-P energy: -37.178
tors. eta vs tors. theta energy: -70.049
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: 3, replica: 8
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -906.868961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.868961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.272357 (E_RNA)
where:
Base-Base interactions energy: -627.768
where: short stacking energy: -260.045
Base-Backbone interact. energy: -3.098
local terms energy: -276.406790
where:
bonds (distance) C4'-P energy: -53.111
bonds (distance) P-C4' energy: -47.620
flat angles C4'-P-C4' energy: -54.667
flat angles P-C4'-P energy: -37.500
tors. eta vs tors. theta energy: -83.509
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -870.118020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.118020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.577750 (E_RNA)
where:
Base-Base interactions energy: -602.770
where: short stacking energy: -247.378
Base-Backbone interact. energy: -0.777
local terms energy: -267.030396
where:
bonds (distance) C4'-P energy: -49.115
bonds (distance) P-C4' energy: -51.485
flat angles C4'-P-C4' energy: -58.795
flat angles P-C4'-P energy: -32.177
tors. eta vs tors. theta energy: -75.458
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -835.030058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.030058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.910367 (E_RNA)
where:
Base-Base interactions energy: -585.239
where: short stacking energy: -243.402
Base-Backbone interact. energy: -0.571
local terms energy: -250.100245
where:
bonds (distance) C4'-P energy: -45.584
bonds (distance) P-C4' energy: -50.500
flat angles C4'-P-C4' energy: -57.252
flat angles P-C4'-P energy: -31.362
tors. eta vs tors. theta energy: -65.403
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: 6, replica: 5
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -791.109666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.109666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.792834 (E_RNA)
where:
Base-Base interactions energy: -554.891
where: short stacking energy: -226.972
Base-Backbone interact. energy: 1.254
local terms energy: -240.155877
where:
bonds (distance) C4'-P energy: -48.809
bonds (distance) P-C4' energy: -37.044
flat angles C4'-P-C4' energy: -56.987
flat angles P-C4'-P energy: -39.419
tors. eta vs tors. theta energy: -57.897
Dist. restrs. and SS energy: 2.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -774.698272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.698272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.439407 (E_RNA)
where:
Base-Base interactions energy: -546.557
where: short stacking energy: -209.800
Base-Backbone interact. energy: 2.248
local terms energy: -232.130926
where:
bonds (distance) C4'-P energy: -45.812
bonds (distance) P-C4' energy: -38.951
flat angles C4'-P-C4' energy: -52.559
flat angles P-C4'-P energy: -30.787
tors. eta vs tors. theta energy: -64.022
Dist. restrs. and SS energy: 1.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -765.934595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.934595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.268890 (E_RNA)
where:
Base-Base interactions energy: -523.373
where: short stacking energy: -223.597
Base-Backbone interact. energy: 1.390
local terms energy: -245.286675
where:
bonds (distance) C4'-P energy: -53.017
bonds (distance) P-C4' energy: -50.187
flat angles C4'-P-C4' energy: -51.174
flat angles P-C4'-P energy: -33.927
tors. eta vs tors. theta energy: -56.982
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: 2
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -704.877125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.877125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.173101 (E_RNA)
where:
Base-Base interactions energy: -498.887
where: short stacking energy: -204.808
Base-Backbone interact. energy: -0.654
local terms energy: -206.632142
where:
bonds (distance) C4'-P energy: -37.123
bonds (distance) P-C4' energy: -38.275
flat angles C4'-P-C4' energy: -40.022
flat angles P-C4'-P energy: -33.435
tors. eta vs tors. theta energy: -57.778
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: 3
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -698.989788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.989788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.175414 (E_RNA)
where:
Base-Base interactions energy: -507.330
where: short stacking energy: -206.699
Base-Backbone interact. energy: 0.411
local terms energy: -193.256644
where:
bonds (distance) C4'-P energy: -32.015
bonds (distance) P-C4' energy: -31.386
flat angles C4'-P-C4' energy: -50.775
flat angles P-C4'-P energy: -23.868
tors. eta vs tors. theta energy: -55.212
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -937.065768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.065768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.412923 (E_RNA)
where:
Base-Base interactions energy: -667.173
where: short stacking energy: -282.054
Base-Backbone interact. energy: 0.429
local terms energy: -270.668834
where:
bonds (distance) C4'-P energy: -49.125
bonds (distance) P-C4' energy: -46.810
flat angles C4'-P-C4' energy: -58.275
flat angles P-C4'-P energy: -39.044
tors. eta vs tors. theta energy: -77.415
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -930.915579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.915579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.560853 (E_RNA)
where:
Base-Base interactions energy: -660.588
where: short stacking energy: -260.553
Base-Backbone interact. energy: -0.137
local terms energy: -270.835450
where:
bonds (distance) C4'-P energy: -42.839
bonds (distance) P-C4' energy: -52.375
flat angles C4'-P-C4' energy: -59.398
flat angles P-C4'-P energy: -40.521
tors. eta vs tors. theta energy: -75.704
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: 6
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -893.700373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.700373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.114465 (E_RNA)
where:
Base-Base interactions energy: -614.154
where: short stacking energy: -255.418
Base-Backbone interact. energy: -1.233
local terms energy: -278.726946
where:
bonds (distance) C4'-P energy: -58.908
bonds (distance) P-C4' energy: -51.259
flat angles C4'-P-C4' energy: -51.131
flat angles P-C4'-P energy: -35.436
tors. eta vs tors. theta energy: -81.994
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: 4, replica: 8
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -880.932023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.932023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.608779 (E_RNA)
where:
Base-Base interactions energy: -624.343
where: short stacking energy: -245.720
Base-Backbone interact. energy: -1.430
local terms energy: -255.835389
where:
bonds (distance) C4'-P energy: -46.668
bonds (distance) P-C4' energy: -50.349
flat angles C4'-P-C4' energy: -53.383
flat angles P-C4'-P energy: -33.637
tors. eta vs tors. theta energy: -71.799
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: 4
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -822.445739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.445739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.659216 (E_RNA)
where:
Base-Base interactions energy: -592.478
where: short stacking energy: -238.046
Base-Backbone interact. energy: -0.037
local terms energy: -231.143545
where:
bonds (distance) C4'-P energy: -35.692
bonds (distance) P-C4' energy: -46.265
flat angles C4'-P-C4' energy: -54.558
flat angles P-C4'-P energy: -24.807
tors. eta vs tors. theta energy: -69.821
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: 90
Temperature: 1.150000
Total energy: -789.852579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.852579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.939090 (E_RNA)
where:
Base-Base interactions energy: -557.446
where: short stacking energy: -227.218
Base-Backbone interact. energy: 0.202
local terms energy: -233.694997
where:
bonds (distance) C4'-P energy: -38.888
bonds (distance) P-C4' energy: -40.224
flat angles C4'-P-C4' energy: -60.951
flat angles P-C4'-P energy: -34.851
tors. eta vs tors. theta energy: -58.781
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: 7, replica: 7
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -794.425328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.425328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.327440 (E_RNA)
where:
Base-Base interactions energy: -573.701
where: short stacking energy: -227.489
Base-Backbone interact. energy: -0.449
local terms energy: -221.177813
where:
bonds (distance) C4'-P energy: -45.194
bonds (distance) P-C4' energy: -39.556
flat angles C4'-P-C4' energy: -40.180
flat angles P-C4'-P energy: -29.145
tors. eta vs tors. theta energy: -67.103
Dist. restrs. and SS energy: 0.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -742.796639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.796639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.005734 (E_RNA)
where:
Base-Base interactions energy: -536.786
where: short stacking energy: -214.164
Base-Backbone interact. energy: -0.383
local terms energy: -206.836300
where:
bonds (distance) C4'-P energy: -43.920
bonds (distance) P-C4' energy: -38.138
flat angles C4'-P-C4' energy: -47.982
flat angles P-C4'-P energy: -25.705
tors. eta vs tors. theta energy: -51.091
Dist. restrs. and SS energy: 1.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -692.635444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.635444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.176450 (E_RNA)
where:
Base-Base interactions energy: -486.785
where: short stacking energy: -203.154
Base-Backbone interact. energy: 0.690
local terms energy: -208.080637
where:
bonds (distance) C4'-P energy: -45.346
bonds (distance) P-C4' energy: -39.502
flat angles C4'-P-C4' energy: -48.552
flat angles P-C4'-P energy: -25.866
tors. eta vs tors. theta energy: -48.814
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: 10, replica: 2
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -683.403612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.403612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.708802 (E_RNA)
where:
Base-Base interactions energy: -497.763
where: short stacking energy: -198.436
Base-Backbone interact. energy: 0.746
local terms energy: -187.691775
where:
bonds (distance) C4'-P energy: -20.995
bonds (distance) P-C4' energy: -47.064
flat angles C4'-P-C4' energy: -42.550
flat angles P-C4'-P energy: -28.355
tors. eta vs tors. theta energy: -48.728
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: 1, replica: 1
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -936.560937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.560937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.950251 (E_RNA)
where:
Base-Base interactions energy: -660.198
where: short stacking energy: -280.240
Base-Backbone interact. energy: 0.764
local terms energy: -277.515403
where:
bonds (distance) C4'-P energy: -48.071
bonds (distance) P-C4' energy: -43.301
flat angles C4'-P-C4' energy: -61.283
flat angles P-C4'-P energy: -40.431
tors. eta vs tors. theta energy: -84.428
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -910.780459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.780459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.472583 (E_RNA)
where:
Base-Base interactions energy: -641.959
where: short stacking energy: -260.264
Base-Backbone interact. energy: -0.144
local terms energy: -269.370448
where:
bonds (distance) C4'-P energy: -47.933
bonds (distance) P-C4' energy: -52.866
flat angles C4'-P-C4' energy: -55.154
flat angles P-C4'-P energy: -35.233
tors. eta vs tors. theta energy: -78.184
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: 6
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -897.702423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.702423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.167251 (E_RNA)
where:
Base-Base interactions energy: -638.430
where: short stacking energy: -256.467
Base-Backbone interact. energy: -0.499
local terms energy: -259.237510
where:
bonds (distance) C4'-P energy: -42.105
bonds (distance) P-C4' energy: -45.891
flat angles C4'-P-C4' energy: -58.945
flat angles P-C4'-P energy: -36.999
tors. eta vs tors. theta energy: -75.297
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -830.287458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.287458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.242589 (E_RNA)
where:
Base-Base interactions energy: -585.370
where: short stacking energy: -249.386
Base-Backbone interact. energy: 0.500
local terms energy: -246.372919
where:
bonds (distance) C4'-P energy: -44.911
bonds (distance) P-C4' energy: -48.991
flat angles C4'-P-C4' energy: -56.030
flat angles P-C4'-P energy: -31.466
tors. eta vs tors. theta energy: -64.975
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: 8
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -846.069021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.069021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.169274 (E_RNA)
where:
Base-Base interactions energy: -616.209
where: short stacking energy: -255.978
Base-Backbone interact. energy: -0.103
local terms energy: -230.857298
where:
bonds (distance) C4'-P energy: -39.539
bonds (distance) P-C4' energy: -46.407
flat angles C4'-P-C4' energy: -42.910
flat angles P-C4'-P energy: -32.122
tors. eta vs tors. theta energy: -69.880
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -773.091532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.091532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.325967 (E_RNA)
where:
Base-Base interactions energy: -544.018
where: short stacking energy: -199.772
Base-Backbone interact. energy: -0.472
local terms energy: -228.835946
where:
bonds (distance) C4'-P energy: -54.501
bonds (distance) P-C4' energy: -44.897
flat angles C4'-P-C4' energy: -46.140
flat angles P-C4'-P energy: -22.758
tors. eta vs tors. theta energy: -60.541
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: 7, replica: 7
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -816.835798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.835798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.654104 (E_RNA)
where:
Base-Base interactions energy: -577.556
where: short stacking energy: -235.630
Base-Backbone interact. energy: -0.527
local terms energy: -239.570290
where:
bonds (distance) C4'-P energy: -46.359
bonds (distance) P-C4' energy: -41.316
flat angles C4'-P-C4' energy: -53.760
flat angles P-C4'-P energy: -33.471
tors. eta vs tors. theta energy: -64.664
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: 8, replica: 3
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -701.934573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.934573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.004908 (E_RNA)
where:
Base-Base interactions energy: -465.674
where: short stacking energy: -195.210
Base-Backbone interact. energy: -1.600
local terms energy: -236.730636
where:
bonds (distance) C4'-P energy: -48.644
bonds (distance) P-C4' energy: -47.814
flat angles C4'-P-C4' energy: -54.903
flat angles P-C4'-P energy: -25.456
tors. eta vs tors. theta energy: -59.914
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: 10
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -704.709547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.709547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.476293 (E_RNA)
where:
Base-Base interactions energy: -497.702
where: short stacking energy: -194.028
Base-Backbone interact. energy: -2.527
local terms energy: -209.247267
where:
bonds (distance) C4'-P energy: -47.501
bonds (distance) P-C4' energy: -39.669
flat angles C4'-P-C4' energy: -47.404
flat angles P-C4'-P energy: -29.331
tors. eta vs tors. theta energy: -45.343
Dist. restrs. and SS energy: 4.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -687.763563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.763563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.990788 (E_RNA)
where:
Base-Base interactions energy: -493.698
where: short stacking energy: -197.362
Base-Backbone interact. energy: 0.672
local terms energy: -196.965432
where:
bonds (distance) C4'-P energy: -35.486
bonds (distance) P-C4' energy: -44.769
flat angles C4'-P-C4' energy: -43.161
flat angles P-C4'-P energy: -25.723
tors. eta vs tors. theta energy: -47.826
Dist. restrs. and SS energy: 2.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -935.442073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.442073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.133133 (E_RNA)
where:
Base-Base interactions energy: -641.520
where: short stacking energy: -270.383
Base-Backbone interact. energy: -1.177
local terms energy: -293.435874
where:
bonds (distance) C4'-P energy: -53.387
bonds (distance) P-C4' energy: -50.442
flat angles C4'-P-C4' energy: -59.666
flat angles P-C4'-P energy: -43.932
tors. eta vs tors. theta energy: -86.010
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: 2, replica: 9
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -906.877484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.877484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.013657 (E_RNA)
where:
Base-Base interactions energy: -645.767
where: short stacking energy: -258.931
Base-Backbone interact. energy: -0.330
local terms energy: -260.916806
where:
bonds (distance) C4'-P energy: -52.381
bonds (distance) P-C4' energy: -51.449
flat angles C4'-P-C4' energy: -51.512
flat angles P-C4'-P energy: -36.222
tors. eta vs tors. theta energy: -69.352
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -884.430059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.430059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.570035 (E_RNA)
where:
Base-Base interactions energy: -606.194
where: short stacking energy: -244.115
Base-Backbone interact. energy: 0.037
local terms energy: -279.413167
where:
bonds (distance) C4'-P energy: -51.293
bonds (distance) P-C4' energy: -50.916
flat angles C4'-P-C4' energy: -60.243
flat angles P-C4'-P energy: -41.352
tors. eta vs tors. theta energy: -75.611
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: 4
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -849.601429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.601429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.953360 (E_RNA)
where:
Base-Base interactions energy: -600.028
where: short stacking energy: -239.034
Base-Backbone interact. energy: 0.062
local terms energy: -249.987630
where:
bonds (distance) C4'-P energy: -46.704
bonds (distance) P-C4' energy: -48.979
flat angles C4'-P-C4' energy: -55.314
flat angles P-C4'-P energy: -31.939
tors. eta vs tors. theta energy: -67.052
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: 5, replica: 8
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -878.530001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.530001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.276940 (E_RNA)
where:
Base-Base interactions energy: -629.206
where: short stacking energy: -255.081
Base-Backbone interact. energy: -0.241
local terms energy: -249.829334
where:
bonds (distance) C4'-P energy: -48.004
bonds (distance) P-C4' energy: -45.400
flat angles C4'-P-C4' energy: -56.094
flat angles P-C4'-P energy: -30.368
tors. eta vs tors. theta energy: -69.963
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: 6, replica: 5
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -781.795135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.795135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.212525 (E_RNA)
where:
Base-Base interactions energy: -540.514
where: short stacking energy: -214.338
Base-Backbone interact. energy: 0.009
local terms energy: -242.708238
where:
bonds (distance) C4'-P energy: -41.313
bonds (distance) P-C4' energy: -39.114
flat angles C4'-P-C4' energy: -59.883
flat angles P-C4'-P energy: -44.082
tors. eta vs tors. theta energy: -58.316
Dist. restrs. and SS energy: 1.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -813.216041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.216041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.465130 (E_RNA)
where:
Base-Base interactions energy: -575.269
where: short stacking energy: -231.084
Base-Backbone interact. energy: -0.763
local terms energy: -238.432774
where:
bonds (distance) C4'-P energy: -41.120
bonds (distance) P-C4' energy: -42.504
flat angles C4'-P-C4' energy: -46.530
flat angles P-C4'-P energy: -38.722
tors. eta vs tors. theta energy: -69.557
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: 92
Temperature: 1.250000
Total energy: -725.322455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.322455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.215352 (E_RNA)
where:
Base-Base interactions energy: -521.107
where: short stacking energy: -212.309
Base-Backbone interact. energy: -0.387
local terms energy: -204.721456
where:
bonds (distance) C4'-P energy: -31.312
bonds (distance) P-C4' energy: -45.749
flat angles C4'-P-C4' energy: -45.489
flat angles P-C4'-P energy: -27.235
tors. eta vs tors. theta energy: -54.936
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: 9, replica: 2
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -682.228590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.228590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.885754 (E_RNA)
where:
Base-Base interactions energy: -466.365
where: short stacking energy: -181.632
Base-Backbone interact. energy: -0.656
local terms energy: -219.865018
where:
bonds (distance) C4'-P energy: -45.774
bonds (distance) P-C4' energy: -50.481
flat angles C4'-P-C4' energy: -44.276
flat angles P-C4'-P energy: -25.616
tors. eta vs tors. theta energy: -53.718
Dist. restrs. and SS energy: 4.657 (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: 10
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -701.804747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.804747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.412339 (E_RNA)
where:
Base-Base interactions energy: -511.417
where: short stacking energy: -195.043
Base-Backbone interact. energy: -0.637
local terms energy: -191.359179
where:
bonds (distance) C4'-P energy: -32.652
bonds (distance) P-C4' energy: -41.610
flat angles C4'-P-C4' energy: -39.958
flat angles P-C4'-P energy: -26.160
tors. eta vs tors. theta energy: -50.979
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: 1, replica: 1
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -925.497042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.497042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.862617 (E_RNA)
where:
Base-Base interactions energy: -648.997
where: short stacking energy: -264.320
Base-Backbone interact. energy: 2.644
local terms energy: -279.510375
where:
bonds (distance) C4'-P energy: -53.289
bonds (distance) P-C4' energy: -52.199
flat angles C4'-P-C4' energy: -53.851
flat angles P-C4'-P energy: -40.458
tors. eta vs tors. theta energy: -79.714
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -914.775895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.775895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.591576 (E_RNA)
where:
Base-Base interactions energy: -644.515
where: short stacking energy: -266.289
Base-Backbone interact. energy: -1.447
local terms energy: -269.629953
where:
bonds (distance) C4'-P energy: -49.068
bonds (distance) P-C4' energy: -49.699
flat angles C4'-P-C4' energy: -56.304
flat angles P-C4'-P energy: -38.745
tors. eta vs tors. theta energy: -75.813
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: 3, replica: 6
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -901.887402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.887402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.289848 (E_RNA)
where:
Base-Base interactions energy: -633.341
where: short stacking energy: -271.865
Base-Backbone interact. energy: -0.176
local terms energy: -268.773539
where:
bonds (distance) C4'-P energy: -46.618
bonds (distance) P-C4' energy: -47.373
flat angles C4'-P-C4' energy: -57.878
flat angles P-C4'-P energy: -37.754
tors. eta vs tors. theta energy: -79.152
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: 8
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -867.829836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.829836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.334417 (E_RNA)
where:
Base-Base interactions energy: -597.545
where: short stacking energy: -251.973
Base-Backbone interact. energy: 2.377
local terms energy: -273.166116
where:
bonds (distance) C4'-P energy: -54.164
bonds (distance) P-C4' energy: -48.240
flat angles C4'-P-C4' energy: -60.032
flat angles P-C4'-P energy: -40.144
tors. eta vs tors. theta energy: -70.587
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -817.831972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.831972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.353471 (E_RNA)
where:
Base-Base interactions energy: -557.661
where: short stacking energy: -229.331
Base-Backbone interact. energy: -1.503
local terms energy: -259.189642
where:
bonds (distance) C4'-P energy: -48.724
bonds (distance) P-C4' energy: -51.507
flat angles C4'-P-C4' energy: -56.046
flat angles P-C4'-P energy: -36.995
tors. eta vs tors. theta energy: -65.918
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -824.528434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.528434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.658448 (E_RNA)
where:
Base-Base interactions energy: -571.040
where: short stacking energy: -227.422
Base-Backbone interact. energy: -0.812
local terms energy: -252.806518
where:
bonds (distance) C4'-P energy: -43.044
bonds (distance) P-C4' energy: -49.807
flat angles C4'-P-C4' energy: -49.533
flat angles P-C4'-P energy: -41.301
tors. eta vs tors. theta energy: -69.121
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -745.462603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.462603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.714106 (E_RNA)
where:
Base-Base interactions energy: -531.417
where: short stacking energy: -219.172
Base-Backbone interact. energy: 0.106
local terms energy: -215.403236
where:
bonds (distance) C4'-P energy: -45.236
bonds (distance) P-C4' energy: -44.968
flat angles C4'-P-C4' energy: -51.041
flat angles P-C4'-P energy: -19.606
tors. eta vs tors. theta energy: -54.553
Dist. restrs. and SS energy: 1.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -718.088752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.088752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.304627 (E_RNA)
where:
Base-Base interactions energy: -496.760
where: short stacking energy: -193.692
Base-Backbone interact. energy: -1.463
local terms energy: -221.081239
where:
bonds (distance) C4'-P energy: -42.225
bonds (distance) P-C4' energy: -44.072
flat angles C4'-P-C4' energy: -52.088
flat angles P-C4'-P energy: -35.818
tors. eta vs tors. theta energy: -46.879
Dist. restrs. and SS energy: 1.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -710.470079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.470079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.281875 (E_RNA)
where:
Base-Base interactions energy: -503.058
where: short stacking energy: -204.088
Base-Backbone interact. energy: -0.387
local terms energy: -207.837449
where:
bonds (distance) C4'-P energy: -36.272
bonds (distance) P-C4' energy: -40.857
flat angles C4'-P-C4' energy: -42.002
flat angles P-C4'-P energy: -37.022
tors. eta vs tors. theta energy: -51.684
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: 10, replica: 10
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -661.072956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.072956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.676569 (E_RNA)
where:
Base-Base interactions energy: -467.128
where: short stacking energy: -175.596
Base-Backbone interact. energy: -1.826
local terms energy: -192.723338
where:
bonds (distance) C4'-P energy: -40.065
bonds (distance) P-C4' energy: -43.672
flat angles C4'-P-C4' energy: -42.527
flat angles P-C4'-P energy: -27.676
tors. eta vs tors. theta energy: -38.784
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: 1, replica: 1
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -932.450086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.450086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.706858 (E_RNA)
where:
Base-Base interactions energy: -642.670
where: short stacking energy: -273.602
Base-Backbone interact. energy: -0.230
local terms energy: -289.807528
where:
bonds (distance) C4'-P energy: -56.479
bonds (distance) P-C4' energy: -58.016
flat angles C4'-P-C4' energy: -52.552
flat angles P-C4'-P energy: -41.841
tors. eta vs tors. theta energy: -80.920
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -899.684388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.684388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.757985 (E_RNA)
where:
Base-Base interactions energy: -639.660
where: short stacking energy: -262.742
Base-Backbone interact. energy: -0.524
local terms energy: -260.574295
where:
bonds (distance) C4'-P energy: -43.382
bonds (distance) P-C4' energy: -53.316
flat angles C4'-P-C4' energy: -55.767
flat angles P-C4'-P energy: -33.084
tors. eta vs tors. theta energy: -75.026
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: 3, replica: 8
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -889.935937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.935937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.845938 (E_RNA)
where:
Base-Base interactions energy: -616.928
where: short stacking energy: -255.037
Base-Backbone interact. energy: -0.994
local terms energy: -272.923249
where:
bonds (distance) C4'-P energy: -49.563
bonds (distance) P-C4' energy: -59.411
flat angles C4'-P-C4' energy: -51.034
flat angles P-C4'-P energy: -39.692
tors. eta vs tors. theta energy: -73.224
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: 6
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -862.859324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.859324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.630462 (E_RNA)
where:
Base-Base interactions energy: -597.506
where: short stacking energy: -241.733
Base-Backbone interact. energy: -2.543
local terms energy: -263.581235
where:
bonds (distance) C4'-P energy: -43.377
bonds (distance) P-C4' energy: -55.711
flat angles C4'-P-C4' energy: -58.149
flat angles P-C4'-P energy: -34.128
tors. eta vs tors. theta energy: -72.216
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: 94
Temperature: 1.100000
Total energy: -859.603745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.603745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.080857 (E_RNA)
where:
Base-Base interactions energy: -590.750
where: short stacking energy: -260.416
Base-Backbone interact. energy: -0.258
local terms energy: -269.072789
where:
bonds (distance) C4'-P energy: -57.190
bonds (distance) P-C4' energy: -51.173
flat angles C4'-P-C4' energy: -58.194
flat angles P-C4'-P energy: -33.385
tors. eta vs tors. theta energy: -69.130
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: 6, replica: 4
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -799.812966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.812966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.733770 (E_RNA)
where:
Base-Base interactions energy: -554.774
where: short stacking energy: -235.117
Base-Backbone interact. energy: -1.620
local terms energy: -244.339471
where:
bonds (distance) C4'-P energy: -39.088
bonds (distance) P-C4' energy: -48.701
flat angles C4'-P-C4' energy: -56.533
flat angles P-C4'-P energy: -29.283
tors. eta vs tors. theta energy: -70.734
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: 7, replica: 5
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -740.431361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.431361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.963503 (E_RNA)
where:
Base-Base interactions energy: -532.424
where: short stacking energy: -214.561
Base-Backbone interact. energy: 0.818
local terms energy: -209.357295
where:
bonds (distance) C4'-P energy: -36.571
bonds (distance) P-C4' energy: -42.900
flat angles C4'-P-C4' energy: -51.161
flat angles P-C4'-P energy: -24.870
tors. eta vs tors. theta energy: -53.854
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -744.570060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.570060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.417339 (E_RNA)
where:
Base-Base interactions energy: -517.449
where: short stacking energy: -216.207
Base-Backbone interact. energy: -0.325
local terms energy: -232.642952
where:
bonds (distance) C4'-P energy: -43.733
bonds (distance) P-C4' energy: -44.192
flat angles C4'-P-C4' energy: -54.802
flat angles P-C4'-P energy: -30.083
tors. eta vs tors. theta energy: -59.833
Dist. restrs. and SS energy: 5.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -708.920264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.920264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.288665 (E_RNA)
where:
Base-Base interactions energy: -499.139
where: short stacking energy: -193.612
Base-Backbone interact. energy: 1.179
local terms energy: -214.329077
where:
bonds (distance) C4'-P energy: -48.181
bonds (distance) P-C4' energy: -40.174
flat angles C4'-P-C4' energy: -48.017
flat angles P-C4'-P energy: -26.739
tors. eta vs tors. theta energy: -51.217
Dist. restrs. and SS energy: 3.368 (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: 94
Temperature: 1.350000
Total energy: -676.752481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.752481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.606367 (E_RNA)
where:
Base-Base interactions energy: -470.209
where: short stacking energy: -191.773
Base-Backbone interact. energy: -1.337
local terms energy: -215.060607
where:
bonds (distance) C4'-P energy: -32.050
bonds (distance) P-C4' energy: -47.168
flat angles C4'-P-C4' energy: -44.199
flat angles P-C4'-P energy: -42.726
tors. eta vs tors. theta energy: -48.917
Dist. restrs. and SS energy: 9.854 (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: 1
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -924.135533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.135533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.359654 (E_RNA)
where:
Base-Base interactions energy: -654.309
where: short stacking energy: -282.498
Base-Backbone interact. energy: 1.147
local terms energy: -271.197461
where:
bonds (distance) C4'-P energy: -46.838
bonds (distance) P-C4' energy: -53.003
flat angles C4'-P-C4' energy: -58.171
flat angles P-C4'-P energy: -37.254
tors. eta vs tors. theta energy: -75.932
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -917.825323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.825323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.056098 (E_RNA)
where:
Base-Base interactions energy: -648.692
where: short stacking energy: -257.323
Base-Backbone interact. energy: -0.627
local terms energy: -268.737180
where:
bonds (distance) C4'-P energy: -48.634
bonds (distance) P-C4' energy: -50.852
flat angles C4'-P-C4' energy: -56.485
flat angles P-C4'-P energy: -35.483
tors. eta vs tors. theta energy: -77.283
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -885.148701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.148701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.691466 (E_RNA)
where:
Base-Base interactions energy: -629.866
where: short stacking energy: -264.357
Base-Backbone interact. energy: 1.804
local terms energy: -257.629547
where:
bonds (distance) C4'-P energy: -43.878
bonds (distance) P-C4' energy: -51.830
flat angles C4'-P-C4' energy: -54.705
flat angles P-C4'-P energy: -40.623
tors. eta vs tors. theta energy: -66.594
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -875.090952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.090952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.217415 (E_RNA)
where:
Base-Base interactions energy: -609.186
where: short stacking energy: -239.540
Base-Backbone interact. energy: -1.275
local terms energy: -265.756559
where:
bonds (distance) C4'-P energy: -47.432
bonds (distance) P-C4' energy: -45.539
flat angles C4'-P-C4' energy: -54.582
flat angles P-C4'-P energy: -44.273
tors. eta vs tors. theta energy: -73.931
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -851.024032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.024032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.663298 (E_RNA)
where:
Base-Base interactions energy: -597.594
where: short stacking energy: -258.357
Base-Backbone interact. energy: -0.385
local terms energy: -253.684242
where:
bonds (distance) C4'-P energy: -41.445
bonds (distance) P-C4' energy: -53.573
flat angles C4'-P-C4' energy: -59.202
flat angles P-C4'-P energy: -31.665
tors. eta vs tors. theta energy: -67.800
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: 6, replica: 4
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -790.473151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.473151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.000496 (E_RNA)
where:
Base-Base interactions energy: -553.987
where: short stacking energy: -220.485
Base-Backbone interact. energy: -0.280
local terms energy: -236.733497
where:
bonds (distance) C4'-P energy: -44.381
bonds (distance) P-C4' energy: -47.374
flat angles C4'-P-C4' energy: -53.771
flat angles P-C4'-P energy: -29.982
tors. eta vs tors. theta energy: -61.225
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: 7, replica: 5
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -753.510271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.510271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.805776 (E_RNA)
where:
Base-Base interactions energy: -535.490
where: short stacking energy: -209.708
Base-Backbone interact. energy: -1.858
local terms energy: -216.457407
where:
bonds (distance) C4'-P energy: -45.213
bonds (distance) P-C4' energy: -45.620
flat angles C4'-P-C4' energy: -41.628
flat angles P-C4'-P energy: -36.729
tors. eta vs tors. theta energy: -47.267
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: 8, replica: 3
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -738.576515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.576515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.920538 (E_RNA)
where:
Base-Base interactions energy: -512.319
where: short stacking energy: -208.612
Base-Backbone interact. energy: 2.577
local terms energy: -230.178792
where:
bonds (distance) C4'-P energy: -49.943
bonds (distance) P-C4' energy: -42.267
flat angles C4'-P-C4' energy: -44.625
flat angles P-C4'-P energy: -37.189
tors. eta vs tors. theta energy: -56.155
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: 2
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -687.655852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.655852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.083839 (E_RNA)
where:
Base-Base interactions energy: -479.591
where: short stacking energy: -195.719
Base-Backbone interact. energy: -0.511
local terms energy: -209.981897
where:
bonds (distance) C4'-P energy: -42.087
bonds (distance) P-C4' energy: -51.118
flat angles C4'-P-C4' energy: -39.203
flat angles P-C4'-P energy: -31.298
tors. eta vs tors. theta energy: -46.276
Dist. restrs. and SS energy: 2.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -666.254593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.254593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.947168 (E_RNA)
where:
Base-Base interactions energy: -465.842
where: short stacking energy: -177.120
Base-Backbone interact. energy: 1.934
local terms energy: -205.038968
where:
bonds (distance) C4'-P energy: -45.866
bonds (distance) P-C4' energy: -37.841
flat angles C4'-P-C4' energy: -39.040
flat angles P-C4'-P energy: -33.135
tors. eta vs tors. theta energy: -49.157
Dist. restrs. and SS energy: 2.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -938.595704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.595704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.809966 (E_RNA)
where:
Base-Base interactions energy: -652.006
where: short stacking energy: -278.642
Base-Backbone interact. energy: -0.458
local terms energy: -286.346218
where:
bonds (distance) C4'-P energy: -49.117
bonds (distance) P-C4' energy: -48.546
flat angles C4'-P-C4' energy: -63.605
flat angles P-C4'-P energy: -45.812
tors. eta vs tors. theta energy: -79.266
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -918.994939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.994939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.655142 (E_RNA)
where:
Base-Base interactions energy: -645.320
where: short stacking energy: -276.384
Base-Backbone interact. energy: -0.075
local terms energy: -274.260452
where:
bonds (distance) C4'-P energy: -52.144
bonds (distance) P-C4' energy: -45.741
flat angles C4'-P-C4' energy: -58.838
flat angles P-C4'-P energy: -41.359
tors. eta vs tors. theta energy: -76.179
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: 3, replica: 8
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -882.506693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.506693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.960976 (E_RNA)
where:
Base-Base interactions energy: -614.831
where: short stacking energy: -249.094
Base-Backbone interact. energy: -0.261
local terms energy: -267.869384
where:
bonds (distance) C4'-P energy: -51.861
bonds (distance) P-C4' energy: -54.896
flat angles C4'-P-C4' energy: -57.337
flat angles P-C4'-P energy: -34.413
tors. eta vs tors. theta energy: -69.362
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: 6
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -854.786099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.786099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.377728 (E_RNA)
where:
Base-Base interactions energy: -591.407
where: short stacking energy: -246.215
Base-Backbone interact. energy: -1.230
local terms energy: -262.740335
where:
bonds (distance) C4'-P energy: -52.059
bonds (distance) P-C4' energy: -44.592
flat angles C4'-P-C4' energy: -55.369
flat angles P-C4'-P energy: -41.648
tors. eta vs tors. theta energy: -69.073
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: 5, replica: 7
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -876.273761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.273761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.822184 (E_RNA)
where:
Base-Base interactions energy: -601.955
where: short stacking energy: -255.444
Base-Backbone interact. energy: -1.420
local terms energy: -274.447401
where:
bonds (distance) C4'-P energy: -54.661
bonds (distance) P-C4' energy: -49.375
flat angles C4'-P-C4' energy: -56.618
flat angles P-C4'-P energy: -37.889
tors. eta vs tors. theta energy: -75.905
Dist. restrs. and SS energy: 1.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -804.297780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.297780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.595330 (E_RNA)
where:
Base-Base interactions energy: -569.383
where: short stacking energy: -224.381
Base-Backbone interact. energy: -0.420
local terms energy: -235.792195
where:
bonds (distance) C4'-P energy: -42.612
bonds (distance) P-C4' energy: -50.430
flat angles C4'-P-C4' energy: -45.104
flat angles P-C4'-P energy: -28.859
tors. eta vs tors. theta energy: -68.788
Dist. restrs. and SS energy: 1.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -752.041352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.041352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.141615 (E_RNA)
where:
Base-Base interactions energy: -521.900
where: short stacking energy: -215.664
Base-Backbone interact. energy: -0.819
local terms energy: -230.423328
where:
bonds (distance) C4'-P energy: -42.005
bonds (distance) P-C4' energy: -35.116
flat angles C4'-P-C4' energy: -58.057
flat angles P-C4'-P energy: -36.698
tors. eta vs tors. theta energy: -58.547
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -741.932812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.932812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.402061 (E_RNA)
where:
Base-Base interactions energy: -523.266
where: short stacking energy: -210.090
Base-Backbone interact. energy: -0.662
local terms energy: -218.474073
where:
bonds (distance) C4'-P energy: -42.582
bonds (distance) P-C4' energy: -42.516
flat angles C4'-P-C4' energy: -44.688
flat angles P-C4'-P energy: -30.306
tors. eta vs tors. theta energy: -58.382
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: 9, replica: 2
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -747.625544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.625544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.746382 (E_RNA)
where:
Base-Base interactions energy: -512.424
where: short stacking energy: -198.515
Base-Backbone interact. energy: -0.875
local terms energy: -235.447577
where:
bonds (distance) C4'-P energy: -47.388
bonds (distance) P-C4' energy: -45.746
flat angles C4'-P-C4' energy: -51.105
flat angles P-C4'-P energy: -35.712
tors. eta vs tors. theta energy: -55.497
Dist. restrs. and SS energy: 1.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -685.886276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.886276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.274467 (E_RNA)
where:
Base-Base interactions energy: -488.496
where: short stacking energy: -187.440
Base-Backbone interact. energy: 1.740
local terms energy: -200.518004
where:
bonds (distance) C4'-P energy: -23.410
bonds (distance) P-C4' energy: -44.838
flat angles C4'-P-C4' energy: -49.851
flat angles P-C4'-P energy: -35.777
tors. eta vs tors. theta energy: -46.642
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: 1, replica: 1
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -940.577287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.577287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.302136 (E_RNA)
where:
Base-Base interactions energy: -660.025
where: short stacking energy: -272.664
Base-Backbone interact. energy: -0.950
local terms energy: -280.326887
where:
bonds (distance) C4'-P energy: -44.901
bonds (distance) P-C4' energy: -58.328
flat angles C4'-P-C4' energy: -58.396
flat angles P-C4'-P energy: -43.771
tors. eta vs tors. theta energy: -74.931
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: 2, replica: 8
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -910.941987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.941987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.511118 (E_RNA)
where:
Base-Base interactions energy: -634.914
where: short stacking energy: -273.011
Base-Backbone interact. energy: -0.550
local terms energy: -276.046620
where:
bonds (distance) C4'-P energy: -46.147
bonds (distance) P-C4' energy: -55.455
flat angles C4'-P-C4' energy: -59.361
flat angles P-C4'-P energy: -37.491
tors. eta vs tors. theta energy: -77.592
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -887.031090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.031090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.368374 (E_RNA)
where:
Base-Base interactions energy: -618.813
where: short stacking energy: -265.207
Base-Backbone interact. energy: -0.470
local terms energy: -268.085309
where:
bonds (distance) C4'-P energy: -42.227
bonds (distance) P-C4' energy: -57.764
flat angles C4'-P-C4' energy: -54.400
flat angles P-C4'-P energy: -38.603
tors. eta vs tors. theta energy: -75.092
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -870.625146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.625146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.093208 (E_RNA)
where:
Base-Base interactions energy: -624.577
where: short stacking energy: -252.459
Base-Backbone interact. energy: -0.107
local terms energy: -246.408967
where:
bonds (distance) C4'-P energy: -41.656
bonds (distance) P-C4' energy: -38.363
flat angles C4'-P-C4' energy: -52.367
flat angles P-C4'-P energy: -39.374
tors. eta vs tors. theta energy: -74.648
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -858.240126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.240126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.227184 (E_RNA)
where:
Base-Base interactions energy: -599.699
where: short stacking energy: -235.194
Base-Backbone interact. energy: -3.218
local terms energy: -256.310029
where:
bonds (distance) C4'-P energy: -47.547
bonds (distance) P-C4' energy: -46.181
flat angles C4'-P-C4' energy: -54.634
flat angles P-C4'-P energy: -36.918
tors. eta vs tors. theta energy: -71.030
Dist. restrs. and SS energy: 0.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -771.597433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.597433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.065654 (E_RNA)
where:
Base-Base interactions energy: -538.307
where: short stacking energy: -228.166
Base-Backbone interact. energy: -0.563
local terms energy: -233.195971
where:
bonds (distance) C4'-P energy: -44.087
bonds (distance) P-C4' energy: -48.956
flat angles C4'-P-C4' energy: -44.898
flat angles P-C4'-P energy: -35.580
tors. eta vs tors. theta energy: -59.676
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: 7, replica: 3
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -786.572350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.572350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.301857 (E_RNA)
where:
Base-Base interactions energy: -569.711
where: short stacking energy: -247.290
Base-Backbone interact. energy: -0.685
local terms energy: -216.905250
where:
bonds (distance) C4'-P energy: -48.055
bonds (distance) P-C4' energy: -31.438
flat angles C4'-P-C4' energy: -36.361
flat angles P-C4'-P energy: -37.204
tors. eta vs tors. theta energy: -63.848
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -767.015908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.015908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.978377 (E_RNA)
where:
Base-Base interactions energy: -541.702
where: short stacking energy: -219.301
Base-Backbone interact. energy: -2.218
local terms energy: -225.059123
where:
bonds (distance) C4'-P energy: -35.290
bonds (distance) P-C4' energy: -40.502
flat angles C4'-P-C4' energy: -47.597
flat angles P-C4'-P energy: -37.086
tors. eta vs tors. theta energy: -64.584
Dist. restrs. and SS energy: 1.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -746.166157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.166157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.901000 (E_RNA)
where:
Base-Base interactions energy: -519.057
where: short stacking energy: -208.626
Base-Backbone interact. energy: -0.681
local terms energy: -227.163647
where:
bonds (distance) C4'-P energy: -45.965
bonds (distance) P-C4' energy: -40.411
flat angles C4'-P-C4' energy: -48.353
flat angles P-C4'-P energy: -33.151
tors. eta vs tors. theta energy: -59.283
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: 10, replica: 10
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -660.766158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.766158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.465894 (E_RNA)
where:
Base-Base interactions energy: -485.245
where: short stacking energy: -186.334
Base-Backbone interact. energy: -0.508
local terms energy: -175.712853
where:
bonds (distance) C4'-P energy: -37.780
bonds (distance) P-C4' energy: -30.008
flat angles C4'-P-C4' energy: -41.029
flat angles P-C4'-P energy: -16.986
tors. eta vs tors. theta energy: -49.910
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: 1, replica: 8
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -934.325944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.325944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.165539 (E_RNA)
where:
Base-Base interactions energy: -641.332
where: short stacking energy: -281.305
Base-Backbone interact. energy: -0.827
local terms energy: -293.005631
where:
bonds (distance) C4'-P energy: -55.743
bonds (distance) P-C4' energy: -55.692
flat angles C4'-P-C4' energy: -65.193
flat angles P-C4'-P energy: -39.201
tors. eta vs tors. theta energy: -77.177
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: 98
Temperature: 0.950000
Total energy: -929.775179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.775179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.281042 (E_RNA)
where:
Base-Base interactions energy: -640.101
where: short stacking energy: -280.080
Base-Backbone interact. energy: 0.144
local terms energy: -290.324453
where:
bonds (distance) C4'-P energy: -52.405
bonds (distance) P-C4' energy: -57.677
flat angles C4'-P-C4' energy: -59.638
flat angles P-C4'-P energy: -45.485
tors. eta vs tors. theta energy: -75.120
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -892.536410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.536410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.274165 (E_RNA)
where:
Base-Base interactions energy: -632.653
where: short stacking energy: -268.792
Base-Backbone interact. energy: -0.797
local terms energy: -259.823795
where:
bonds (distance) C4'-P energy: -44.069
bonds (distance) P-C4' energy: -43.625
flat angles C4'-P-C4' energy: -60.073
flat angles P-C4'-P energy: -34.751
tors. eta vs tors. theta energy: -77.305
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -873.475201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.475201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.891254 (E_RNA)
where:
Base-Base interactions energy: -609.578
where: short stacking energy: -251.867
Base-Backbone interact. energy: -1.719
local terms energy: -262.594976
where:
bonds (distance) C4'-P energy: -46.080
bonds (distance) P-C4' energy: -48.850
flat angles C4'-P-C4' energy: -57.013
flat angles P-C4'-P energy: -37.590
tors. eta vs tors. theta energy: -73.062
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: 98
Temperature: 1.100000
Total energy: -841.771169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.771169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.177336 (E_RNA)
where:
Base-Base interactions energy: -589.453
where: short stacking energy: -242.598
Base-Backbone interact. energy: 1.240
local terms energy: -253.963505
where:
bonds (distance) C4'-P energy: -47.501
bonds (distance) P-C4' energy: -50.879
flat angles C4'-P-C4' energy: -48.795
flat angles P-C4'-P energy: -34.277
tors. eta vs tors. theta energy: -72.511
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -793.172546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.172546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.889660 (E_RNA)
where:
Base-Base interactions energy: -556.794
where: short stacking energy: -230.289
Base-Backbone interact. energy: -2.427
local terms energy: -235.668912
where:
bonds (distance) C4'-P energy: -43.249
bonds (distance) P-C4' energy: -53.756
flat angles C4'-P-C4' energy: -43.505
flat angles P-C4'-P energy: -27.873
tors. eta vs tors. theta energy: -67.287
Dist. restrs. and SS energy: 1.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -815.656160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.656160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.829824 (E_RNA)
where:
Base-Base interactions energy: -580.475
where: short stacking energy: -228.118
Base-Backbone interact. energy: -0.659
local terms energy: -234.695492
where:
bonds (distance) C4'-P energy: -52.012
bonds (distance) P-C4' energy: -36.689
flat angles C4'-P-C4' energy: -56.875
flat angles P-C4'-P energy: -28.134
tors. eta vs tors. theta energy: -60.986
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -743.492672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.492672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.571795 (E_RNA)
where:
Base-Base interactions energy: -519.940
where: short stacking energy: -210.645
Base-Backbone interact. energy: -0.709
local terms energy: -223.922459
where:
bonds (distance) C4'-P energy: -46.107
bonds (distance) P-C4' energy: -43.253
flat angles C4'-P-C4' energy: -47.361
flat angles P-C4'-P energy: -29.766
tors. eta vs tors. theta energy: -57.435
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: 9, replica: 5
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -724.876845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.876845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.910324 (E_RNA)
where:
Base-Base interactions energy: -509.442
where: short stacking energy: -199.598
Base-Backbone interact. energy: -0.596
local terms energy: -215.872479
where:
bonds (distance) C4'-P energy: -43.456
bonds (distance) P-C4' energy: -52.439
flat angles C4'-P-C4' energy: -48.910
flat angles P-C4'-P energy: -23.840
tors. eta vs tors. theta energy: -47.228
Dist. restrs. and SS energy: 1.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -650.531253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.531253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.249723 (E_RNA)
where:
Base-Base interactions energy: -458.582
where: short stacking energy: -180.168
Base-Backbone interact. energy: -0.920
local terms energy: -191.747132
where:
bonds (distance) C4'-P energy: -28.410
bonds (distance) P-C4' energy: -38.596
flat angles C4'-P-C4' energy: -42.477
flat angles P-C4'-P energy: -35.194
tors. eta vs tors. theta energy: -47.070
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: 1, replica: 8
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -921.839067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.839067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.733857 (E_RNA)
where:
Base-Base interactions energy: -646.545
where: short stacking energy: -281.907
Base-Backbone interact. energy: -0.916
local terms energy: -275.272915
where:
bonds (distance) C4'-P energy: -51.484
bonds (distance) P-C4' energy: -51.687
flat angles C4'-P-C4' energy: -53.608
flat angles P-C4'-P energy: -41.932
tors. eta vs tors. theta energy: -76.561
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: 2, replica: 1
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -911.653519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.653519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.515396 (E_RNA)
where:
Base-Base interactions energy: -646.910
where: short stacking energy: -265.939
Base-Backbone interact. energy: -2.081
local terms energy: -263.523980
where:
bonds (distance) C4'-P energy: -46.931
bonds (distance) P-C4' energy: -50.887
flat angles C4'-P-C4' energy: -56.778
flat angles P-C4'-P energy: -36.907
tors. eta vs tors. theta energy: -72.020
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: 3, replica: 7
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -879.692326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.692326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.625912 (E_RNA)
where:
Base-Base interactions energy: -627.478
where: short stacking energy: -260.763
Base-Backbone interact. energy: -0.456
local terms energy: -252.691647
where:
bonds (distance) C4'-P energy: -43.341
bonds (distance) P-C4' energy: -43.186
flat angles C4'-P-C4' energy: -58.358
flat angles P-C4'-P energy: -31.638
tors. eta vs tors. theta energy: -76.169
Dist. restrs. and SS energy: 0.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -880.279066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.279066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.771546 (E_RNA)
where:
Base-Base interactions energy: -629.382
where: short stacking energy: -256.721
Base-Backbone interact. energy: -0.133
local terms energy: -251.256182
where:
bonds (distance) C4'-P energy: -40.863
bonds (distance) P-C4' energy: -47.586
flat angles C4'-P-C4' energy: -51.977
flat angles P-C4'-P energy: -41.206
tors. eta vs tors. theta energy: -69.625
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: 5, replica: 6
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -843.510624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.510624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.680950 (E_RNA)
where:
Base-Base interactions energy: -603.397
where: short stacking energy: -251.100
Base-Backbone interact. energy: -0.441
local terms energy: -240.842953
where:
bonds (distance) C4'-P energy: -40.329
bonds (distance) P-C4' energy: -43.425
flat angles C4'-P-C4' energy: -52.253
flat angles P-C4'-P energy: -28.371
tors. eta vs tors. theta energy: -76.466
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: 6, replica: 2
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -811.384341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.384341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.669280 (E_RNA)
where:
Base-Base interactions energy: -572.372
where: short stacking energy: -223.221
Base-Backbone interact. energy: 0.518
local terms energy: -239.815448
where:
bonds (distance) C4'-P energy: -32.549
bonds (distance) P-C4' energy: -47.613
flat angles C4'-P-C4' energy: -52.582
flat angles P-C4'-P energy: -39.664
tors. eta vs tors. theta energy: -67.408
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: 7, replica: 4
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -775.236896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.236896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.714297 (E_RNA)
where:
Base-Base interactions energy: -557.741
where: short stacking energy: -213.700
Base-Backbone interact. energy: -1.360
local terms energy: -216.612614
where:
bonds (distance) C4'-P energy: -46.058
bonds (distance) P-C4' energy: -34.728
flat angles C4'-P-C4' energy: -48.365
flat angles P-C4'-P energy: -23.639
tors. eta vs tors. theta energy: -63.822
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: 8, replica: 5
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -729.698045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.698045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.186573 (E_RNA)
where:
Base-Base interactions energy: -522.214
where: short stacking energy: -203.685
Base-Backbone interact. energy: -0.846
local terms energy: -207.126330
where:
bonds (distance) C4'-P energy: -43.565
bonds (distance) P-C4' energy: -39.249
flat angles C4'-P-C4' energy: -47.724
flat angles P-C4'-P energy: -27.320
tors. eta vs tors. theta energy: -49.268
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -716.742451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.742451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.098132 (E_RNA)
where:
Base-Base interactions energy: -493.376
where: short stacking energy: -195.534
Base-Backbone interact. energy: 0.275
local terms energy: -224.997515
where:
bonds (distance) C4'-P energy: -43.309
bonds (distance) P-C4' energy: -50.378
flat angles C4'-P-C4' energy: -57.682
flat angles P-C4'-P energy: -29.481
tors. eta vs tors. theta energy: -44.147
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: 10, replica: 10
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -654.930925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.930925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.812191 (E_RNA)
where:
Base-Base interactions energy: -476.428
where: short stacking energy: -194.235
Base-Backbone interact. energy: 0.892
local terms energy: -180.276409
where:
bonds (distance) C4'-P energy: -43.123
bonds (distance) P-C4' energy: -33.328
flat angles C4'-P-C4' energy: -39.064
flat angles P-C4'-P energy: -22.309
tors. eta vs tors. theta energy: -42.452
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: 1, replica: 8
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -916.611391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.611391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.343517 (E_RNA)
where:
Base-Base interactions energy: -644.909
where: short stacking energy: -264.269
Base-Backbone interact. energy: -1.079
local terms energy: -271.355685
where:
bonds (distance) C4'-P energy: -54.962
bonds (distance) P-C4' energy: -45.762
flat angles C4'-P-C4' energy: -55.587
flat angles P-C4'-P energy: -41.862
tors. eta vs tors. theta energy: -73.183
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: 2, replica: 1
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -910.833913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.833913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.138506 (E_RNA)
where:
Base-Base interactions energy: -638.869
where: short stacking energy: -261.092
Base-Backbone interact. energy: -0.781
local terms energy: -271.489247
where:
bonds (distance) C4'-P energy: -52.762
bonds (distance) P-C4' energy: -49.477
flat angles C4'-P-C4' energy: -55.330
flat angles P-C4'-P energy: -37.800
tors. eta vs tors. theta energy: -76.121
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -881.238497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.238497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.891426 (E_RNA)
where:
Base-Base interactions energy: -613.628
where: short stacking energy: -253.863
Base-Backbone interact. energy: 0.416
local terms energy: -268.678823
where:
bonds (distance) C4'-P energy: -50.056
bonds (distance) P-C4' energy: -53.864
flat angles C4'-P-C4' energy: -45.395
flat angles P-C4'-P energy: -41.861
tors. eta vs tors. theta energy: -77.502
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: 4, replica: 7
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -850.407306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.407306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.770475 (E_RNA)
where:
Base-Base interactions energy: -599.756
where: short stacking energy: -248.403
Base-Backbone interact. energy: -1.854
local terms energy: -254.160971
where:
bonds (distance) C4'-P energy: -38.787
bonds (distance) P-C4' energy: -51.836
flat angles C4'-P-C4' energy: -49.604
flat angles P-C4'-P energy: -39.072
tors. eta vs tors. theta energy: -74.862
Dist. restrs. and SS energy: 5.363 (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: 2
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -844.802275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.802275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.358056 (E_RNA)
where:
Base-Base interactions energy: -580.677
where: short stacking energy: -250.301
Base-Backbone interact. energy: -1.073
local terms energy: -263.608246
where:
bonds (distance) C4'-P energy: -50.429
bonds (distance) P-C4' energy: -58.261
flat angles C4'-P-C4' energy: -47.213
flat angles P-C4'-P energy: -36.651
tors. eta vs tors. theta energy: -71.055
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: 6, replica: 6
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -843.132611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.132611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.426543 (E_RNA)
where:
Base-Base interactions energy: -589.329
where: short stacking energy: -237.640
Base-Backbone interact. energy: 0.413
local terms energy: -256.510125
where:
bonds (distance) C4'-P energy: -49.387
bonds (distance) P-C4' energy: -46.254
flat angles C4'-P-C4' energy: -55.112
flat angles P-C4'-P energy: -38.173
tors. eta vs tors. theta energy: -67.585
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: 7, replica: 5
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -776.643705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.643705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.481696 (E_RNA)
where:
Base-Base interactions energy: -547.752
where: short stacking energy: -230.152
Base-Backbone interact. energy: -0.661
local terms energy: -234.069405
where:
bonds (distance) C4'-P energy: -33.607
bonds (distance) P-C4' energy: -48.946
flat angles C4'-P-C4' energy: -45.240
flat angles P-C4'-P energy: -39.086
tors. eta vs tors. theta energy: -67.189
Dist. restrs. and SS energy: 5.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -724.274074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.274074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.921595 (E_RNA)
where:
Base-Base interactions energy: -501.327
where: short stacking energy: -203.733
Base-Backbone interact. energy: -1.571
local terms energy: -224.024552
where:
bonds (distance) C4'-P energy: -45.901
bonds (distance) P-C4' energy: -45.954
flat angles C4'-P-C4' energy: -38.304
flat angles P-C4'-P energy: -37.708
tors. eta vs tors. theta energy: -56.158
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: 3
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -691.650462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.650462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.919256 (E_RNA)
where:
Base-Base interactions energy: -485.937
where: short stacking energy: -183.546
Base-Backbone interact. energy: 2.391
local terms energy: -210.373050
where:
bonds (distance) C4'-P energy: -45.718
bonds (distance) P-C4' energy: -37.450
flat angles C4'-P-C4' energy: -43.874
flat angles P-C4'-P energy: -36.060
tors. eta vs tors. theta energy: -47.270
Dist. restrs. and SS energy: 2.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -642.605040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.605040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.286862 (E_RNA)
where:
Base-Base interactions energy: -450.861
where: short stacking energy: -177.130
Base-Backbone interact. energy: 0.002
local terms energy: -197.427255
where:
bonds (distance) C4'-P energy: -43.118
bonds (distance) P-C4' energy: -46.475
flat angles C4'-P-C4' energy: -44.348
flat angles P-C4'-P energy: -22.544
tors. eta vs tors. theta energy: -40.943
Dist. restrs. and SS energy: 5.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -919.516314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.516314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.060883 (E_RNA)
where:
Base-Base interactions energy: -647.513
where: short stacking energy: -264.807
Base-Backbone interact. energy: 0.252
local terms energy: -272.799258
where:
bonds (distance) C4'-P energy: -49.852
bonds (distance) P-C4' energy: -54.513
flat angles C4'-P-C4' energy: -54.245
flat angles P-C4'-P energy: -40.718
tors. eta vs tors. theta energy: -73.472
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: 1
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -921.859378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.859378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.024022 (E_RNA)
where:
Base-Base interactions energy: -646.038
where: short stacking energy: -263.859
Base-Backbone interact. energy: -0.245
local terms energy: -275.741860
where:
bonds (distance) C4'-P energy: -53.115
bonds (distance) P-C4' energy: -54.293
flat angles C4'-P-C4' energy: -51.451
flat angles P-C4'-P energy: -41.094
tors. eta vs tors. theta energy: -75.789
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -884.057000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.057000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.493584 (E_RNA)
where:
Base-Base interactions energy: -608.058
where: short stacking energy: -256.225
Base-Backbone interact. energy: 0.389
local terms energy: -276.824985
where:
bonds (distance) C4'-P energy: -53.775
bonds (distance) P-C4' energy: -54.970
flat angles C4'-P-C4' energy: -54.948
flat angles P-C4'-P energy: -37.366
tors. eta vs tors. theta energy: -75.766
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -869.458557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.458557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.049961 (E_RNA)
where:
Base-Base interactions energy: -613.230
where: short stacking energy: -251.052
Base-Backbone interact. energy: -0.656
local terms energy: -256.164146
where:
bonds (distance) C4'-P energy: -49.884
bonds (distance) P-C4' energy: -43.302
flat angles C4'-P-C4' energy: -52.528
flat angles P-C4'-P energy: -36.656
tors. eta vs tors. theta energy: -73.794
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: 5, replica: 7
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -868.662231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.662231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.996035 (E_RNA)
where:
Base-Base interactions energy: -604.061
where: short stacking energy: -229.455
Base-Backbone interact. energy: -1.170
local terms energy: -263.765021
where:
bonds (distance) C4'-P energy: -44.067
bonds (distance) P-C4' energy: -56.900
flat angles C4'-P-C4' energy: -57.545
flat angles P-C4'-P energy: -39.784
tors. eta vs tors. theta energy: -65.469
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -794.410712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.410712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.550010 (E_RNA)
where:
Base-Base interactions energy: -559.097
where: short stacking energy: -234.443
Base-Backbone interact. energy: -0.705
local terms energy: -235.748004
where:
bonds (distance) C4'-P energy: -38.133
bonds (distance) P-C4' energy: -45.680
flat angles C4'-P-C4' energy: -48.689
flat angles P-C4'-P energy: -35.221
tors. eta vs tors. theta energy: -68.025
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: 7, replica: 6
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -786.580923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.580923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.729482 (E_RNA)
where:
Base-Base interactions energy: -557.905
where: short stacking energy: -209.575
Base-Backbone interact. energy: 1.370
local terms energy: -231.194749
where:
bonds (distance) C4'-P energy: -45.859
bonds (distance) P-C4' energy: -40.396
flat angles C4'-P-C4' energy: -50.423
flat angles P-C4'-P energy: -38.161
tors. eta vs tors. theta energy: -56.355
Dist. restrs. and SS energy: 1.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -723.437564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.437564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.814556 (E_RNA)
where:
Base-Base interactions energy: -511.303
where: short stacking energy: -203.519
Base-Backbone interact. energy: -0.592
local terms energy: -214.918775
where:
bonds (distance) C4'-P energy: -44.990
bonds (distance) P-C4' energy: -50.175
flat angles C4'-P-C4' energy: -51.595
flat angles P-C4'-P energy: -21.542
tors. eta vs tors. theta energy: -46.617
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: 4
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -705.375683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.375683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.745776 (E_RNA)
where:
Base-Base interactions energy: -508.496
where: short stacking energy: -208.236
Base-Backbone interact. energy: -1.157
local terms energy: -198.092647
where:
bonds (distance) C4'-P energy: -35.940
bonds (distance) P-C4' energy: -39.013
flat angles C4'-P-C4' energy: -43.112
flat angles P-C4'-P energy: -28.167
tors. eta vs tors. theta energy: -51.860
Dist. restrs. and SS energy: 2.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -673.056453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.056453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.798616 (E_RNA)
where:
Base-Base interactions energy: -473.741
where: short stacking energy: -177.961
Base-Backbone interact. energy: -1.245
local terms energy: -198.812720
where:
bonds (distance) C4'-P energy: -49.000
bonds (distance) P-C4' energy: -39.937
flat angles C4'-P-C4' energy: -41.507
flat angles P-C4'-P energy: -24.178
tors. eta vs tors. theta energy: -44.190
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: 1, replica: 1
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -930.239451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.239451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.694629 (E_RNA)
where:
Base-Base interactions energy: -644.276
where: short stacking energy: -278.332
Base-Backbone interact. energy: -0.035
local terms energy: -286.383869
where:
bonds (distance) C4'-P energy: -55.571
bonds (distance) P-C4' energy: -50.705
flat angles C4'-P-C4' energy: -60.769
flat angles P-C4'-P energy: -40.671
tors. eta vs tors. theta energy: -78.667
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -911.076627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.076627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.566438 (E_RNA)
where:
Base-Base interactions energy: -644.957
where: short stacking energy: -275.520
Base-Backbone interact. energy: -0.649
local terms energy: -265.959945
where:
bonds (distance) C4'-P energy: -43.520
bonds (distance) P-C4' energy: -56.556
flat angles C4'-P-C4' energy: -49.367
flat angles P-C4'-P energy: -34.811
tors. eta vs tors. theta energy: -81.706
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: 3, replica: 2
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -878.830668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.830668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.248388 (E_RNA)
where:
Base-Base interactions energy: -625.773
where: short stacking energy: -256.284
Base-Backbone interact. energy: -0.326
local terms energy: -253.148980
where:
bonds (distance) C4'-P energy: -43.862
bonds (distance) P-C4' energy: -51.723
flat angles C4'-P-C4' energy: -50.688
flat angles P-C4'-P energy: -29.143
tors. eta vs tors. theta energy: -77.732
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -857.689622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.689622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.171470 (E_RNA)
where:
Base-Base interactions energy: -594.268
where: short stacking energy: -251.746
Base-Backbone interact. energy: -1.445
local terms energy: -262.458427
where:
bonds (distance) C4'-P energy: -45.902
bonds (distance) P-C4' energy: -53.225
flat angles C4'-P-C4' energy: -57.652
flat angles P-C4'-P energy: -38.307
tors. eta vs tors. theta energy: -67.373
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -873.515233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.515233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.968483 (E_RNA)
where:
Base-Base interactions energy: -606.027
where: short stacking energy: -265.104
Base-Backbone interact. energy: 0.962
local terms energy: -268.904367
where:
bonds (distance) C4'-P energy: -47.218
bonds (distance) P-C4' energy: -45.573
flat angles C4'-P-C4' energy: -60.440
flat angles P-C4'-P energy: -40.166
tors. eta vs tors. theta energy: -75.508
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -815.575299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.575299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.975805 (E_RNA)
where:
Base-Base interactions energy: -588.346
where: short stacking energy: -242.159
Base-Backbone interact. energy: -0.502
local terms energy: -227.127481
where:
bonds (distance) C4'-P energy: -44.350
bonds (distance) P-C4' energy: -44.959
flat angles C4'-P-C4' energy: -52.094
flat angles P-C4'-P energy: -24.608
tors. eta vs tors. theta energy: -61.115
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -805.604204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.604204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.311271 (E_RNA)
where:
Base-Base interactions energy: -571.502
where: short stacking energy: -237.085
Base-Backbone interact. energy: -0.302
local terms energy: -234.506818
where:
bonds (distance) C4'-P energy: -42.982
bonds (distance) P-C4' energy: -45.198
flat angles C4'-P-C4' energy: -50.671
flat angles P-C4'-P energy: -26.975
tors. eta vs tors. theta energy: -68.681
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -754.685609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.685609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.711308 (E_RNA)
where:
Base-Base interactions energy: -519.952
where: short stacking energy: -223.945
Base-Backbone interact. energy: 1.073
local terms energy: -236.832117
where:
bonds (distance) C4'-P energy: -51.136
bonds (distance) P-C4' energy: -38.003
flat angles C4'-P-C4' energy: -47.348
flat angles P-C4'-P energy: -29.114
tors. eta vs tors. theta energy: -71.230
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: 10
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -694.419589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.419589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.275664 (E_RNA)
where:
Base-Base interactions energy: -494.858
where: short stacking energy: -200.107
Base-Backbone interact. energy: -0.961
local terms energy: -200.457325
where:
bonds (distance) C4'-P energy: -43.509
bonds (distance) P-C4' energy: -37.726
flat angles C4'-P-C4' energy: -46.675
flat angles P-C4'-P energy: -22.649
tors. eta vs tors. theta energy: -49.898
Dist. restrs. and SS energy: 1.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -673.563918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.563918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.223246 (E_RNA)
where:
Base-Base interactions energy: -486.648
where: short stacking energy: -192.278
Base-Backbone interact. energy: -1.092
local terms energy: -190.483737
where:
bonds (distance) C4'-P energy: -41.543
bonds (distance) P-C4' energy: -32.688
flat angles C4'-P-C4' energy: -35.736
flat angles P-C4'-P energy: -31.333
tors. eta vs tors. theta energy: -49.183
Dist. restrs. and SS energy: 4.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -930.826206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.826206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.186322 (E_RNA)
where:
Base-Base interactions energy: -660.190
where: short stacking energy: -267.435
Base-Backbone interact. energy: -2.077
local terms energy: -268.920001
where:
bonds (distance) C4'-P energy: -48.581
bonds (distance) P-C4' energy: -49.492
flat angles C4'-P-C4' energy: -53.622
flat angles P-C4'-P energy: -39.364
tors. eta vs tors. theta energy: -77.861
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -914.868710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.868710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.275598 (E_RNA)
where:
Base-Base interactions energy: -638.093
where: short stacking energy: -271.951
Base-Backbone interact. energy: -2.135
local terms energy: -275.047760
where:
bonds (distance) C4'-P energy: -53.370
bonds (distance) P-C4' energy: -48.806
flat angles C4'-P-C4' energy: -53.460
flat angles P-C4'-P energy: -42.200
tors. eta vs tors. theta energy: -77.212
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: 3, replica: 2
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -891.577668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.577668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.031144 (E_RNA)
where:
Base-Base interactions energy: -615.778
where: short stacking energy: -258.015
Base-Backbone interact. energy: 1.099
local terms energy: -277.352019
where:
bonds (distance) C4'-P energy: -50.029
bonds (distance) P-C4' energy: -53.210
flat angles C4'-P-C4' energy: -52.805
flat angles P-C4'-P energy: -40.980
tors. eta vs tors. theta energy: -80.328
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: 4, replica: 7
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -866.129028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.129028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.507620 (E_RNA)
where:
Base-Base interactions energy: -613.473
where: short stacking energy: -252.907
Base-Backbone interact. energy: -0.300
local terms energy: -252.734448
where:
bonds (distance) C4'-P energy: -48.243
bonds (distance) P-C4' energy: -42.229
flat angles C4'-P-C4' energy: -55.100
flat angles P-C4'-P energy: -34.385
tors. eta vs tors. theta energy: -72.779
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: 5, replica: 9
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -850.604601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.604601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.095683 (E_RNA)
where:
Base-Base interactions energy: -600.916
where: short stacking energy: -249.752
Base-Backbone interact. energy: -0.474
local terms energy: -249.706328
where:
bonds (distance) C4'-P energy: -45.896
bonds (distance) P-C4' energy: -43.754
flat angles C4'-P-C4' energy: -54.221
flat angles P-C4'-P energy: -33.286
tors. eta vs tors. theta energy: -72.548
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -813.997698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.997698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.068722 (E_RNA)
where:
Base-Base interactions energy: -577.963
where: short stacking energy: -238.135
Base-Backbone interact. energy: -1.179
local terms energy: -235.926764
where:
bonds (distance) C4'-P energy: -45.503
bonds (distance) P-C4' energy: -45.499
flat angles C4'-P-C4' energy: -51.066
flat angles P-C4'-P energy: -29.544
tors. eta vs tors. theta energy: -64.316
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: 7, replica: 6
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -790.498270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.498270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.721073 (E_RNA)
where:
Base-Base interactions energy: -565.883
where: short stacking energy: -226.954
Base-Backbone interact. energy: 1.753
local terms energy: -227.591007
where:
bonds (distance) C4'-P energy: -36.862
bonds (distance) P-C4' energy: -46.730
flat angles C4'-P-C4' energy: -52.887
flat angles P-C4'-P energy: -34.535
tors. eta vs tors. theta energy: -56.577
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: 8, replica: 3
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -763.713046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.713046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.392691 (E_RNA)
where:
Base-Base interactions energy: -543.448
where: short stacking energy: -219.812
Base-Backbone interact. energy: 2.571
local terms energy: -223.515324
where:
bonds (distance) C4'-P energy: -42.900
bonds (distance) P-C4' energy: -46.209
flat angles C4'-P-C4' energy: -44.882
flat angles P-C4'-P energy: -22.634
tors. eta vs tors. theta energy: -66.890
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: 9, replica: 10
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -709.097433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.097433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.298942 (E_RNA)
where:
Base-Base interactions energy: -498.138
where: short stacking energy: -194.916
Base-Backbone interact. energy: -2.169
local terms energy: -210.992453
where:
bonds (distance) C4'-P energy: -41.354
bonds (distance) P-C4' energy: -49.284
flat angles C4'-P-C4' energy: -48.163
flat angles P-C4'-P energy: -18.667
tors. eta vs tors. theta energy: -53.524
Dist. restrs. and SS energy: 2.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -656.856785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.856785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.638842 (E_RNA)
where:
Base-Base interactions energy: -485.541
where: short stacking energy: -196.238
Base-Backbone interact. energy: 0.130
local terms energy: -174.227609
where:
bonds (distance) C4'-P energy: -37.704
bonds (distance) P-C4' energy: -36.032
flat angles C4'-P-C4' energy: -33.251
flat angles P-C4'-P energy: -26.971
tors. eta vs tors. theta energy: -40.270
Dist. restrs. and SS energy: 2.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -922.974263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.974263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.430342 (E_RNA)
where:
Base-Base interactions energy: -647.693
where: short stacking energy: -286.844
Base-Backbone interact. energy: -0.113
local terms energy: -275.624186
where:
bonds (distance) C4'-P energy: -47.175
bonds (distance) P-C4' energy: -49.538
flat angles C4'-P-C4' energy: -61.866
flat angles P-C4'-P energy: -39.513
tors. eta vs tors. theta energy: -77.533
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -925.387564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.387564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.008221 (E_RNA)
where:
Base-Base interactions energy: -637.668
where: short stacking energy: -276.970
Base-Backbone interact. energy: 1.470
local terms energy: -289.810243
where:
bonds (distance) C4'-P energy: -53.086
bonds (distance) P-C4' energy: -53.932
flat angles C4'-P-C4' energy: -63.211
flat angles P-C4'-P energy: -42.557
tors. eta vs tors. theta energy: -77.025
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: 2
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -896.948079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.948079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.179862 (E_RNA)
where:
Base-Base interactions energy: -634.224
where: short stacking energy: -258.917
Base-Backbone interact. energy: 0.713
local terms energy: -264.668853
where:
bonds (distance) C4'-P energy: -47.409
bonds (distance) P-C4' energy: -46.502
flat angles C4'-P-C4' energy: -58.241
flat angles P-C4'-P energy: -37.940
tors. eta vs tors. theta energy: -74.578
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: 4, replica: 7
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -857.623214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.623214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.964845 (E_RNA)
where:
Base-Base interactions energy: -597.666
where: short stacking energy: -247.424
Base-Backbone interact. energy: -0.386
local terms energy: -260.912833
where:
bonds (distance) C4'-P energy: -46.532
bonds (distance) P-C4' energy: -44.799
flat angles C4'-P-C4' energy: -57.511
flat angles P-C4'-P energy: -32.798
tors. eta vs tors. theta energy: -79.273
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: 5, replica: 9
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -845.668007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.668007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.955612 (E_RNA)
where:
Base-Base interactions energy: -603.452
where: short stacking energy: -251.642
Base-Backbone interact. energy: -0.685
local terms energy: -241.818187
where:
bonds (distance) C4'-P energy: -43.971
bonds (distance) P-C4' energy: -47.046
flat angles C4'-P-C4' energy: -53.725
flat angles P-C4'-P energy: -22.497
tors. eta vs tors. theta energy: -74.579
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: 6, replica: 5
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -799.933389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.933389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.446603 (E_RNA)
where:
Base-Base interactions energy: -563.020
where: short stacking energy: -239.545
Base-Backbone interact. energy: -1.391
local terms energy: -236.035560
where:
bonds (distance) C4'-P energy: -39.301
bonds (distance) P-C4' energy: -54.158
flat angles C4'-P-C4' energy: -49.556
flat angles P-C4'-P energy: -34.522
tors. eta vs tors. theta energy: -58.499
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -774.354036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.354036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.133397 (E_RNA)
where:
Base-Base interactions energy: -525.586
where: short stacking energy: -213.273
Base-Backbone interact. energy: -0.652
local terms energy: -248.895232
where:
bonds (distance) C4'-P energy: -42.027
bonds (distance) P-C4' energy: -52.233
flat angles C4'-P-C4' energy: -61.335
flat angles P-C4'-P energy: -35.183
tors. eta vs tors. theta energy: -58.117
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: 8, replica: 3
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -761.001984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.001984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.496810 (E_RNA)
where:
Base-Base interactions energy: -531.898
where: short stacking energy: -214.565
Base-Backbone interact. energy: -1.618
local terms energy: -230.981259
where:
bonds (distance) C4'-P energy: -44.241
bonds (distance) P-C4' energy: -49.875
flat angles C4'-P-C4' energy: -44.927
flat angles P-C4'-P energy: -30.670
tors. eta vs tors. theta energy: -61.268
Dist. restrs. and SS energy: 3.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -728.660668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.660668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.467772 (E_RNA)
where:
Base-Base interactions energy: -522.787
where: short stacking energy: -209.228
Base-Backbone interact. energy: -1.029
local terms energy: -206.652484
where:
bonds (distance) C4'-P energy: -45.927
bonds (distance) P-C4' energy: -39.153
flat angles C4'-P-C4' energy: -51.147
flat angles P-C4'-P energy: -20.422
tors. eta vs tors. theta energy: -50.003
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: 10, replica: 4
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -628.677336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.677336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.204083 (E_RNA)
where:
Base-Base interactions energy: -438.672
where: short stacking energy: -181.343
Base-Backbone interact. energy: -0.415
local terms energy: -196.117417
where:
bonds (distance) C4'-P energy: -27.466
bonds (distance) P-C4' energy: -49.436
flat angles C4'-P-C4' energy: -42.901
flat angles P-C4'-P energy: -33.409
tors. eta vs tors. theta energy: -42.906
Dist. restrs. and SS energy: 6.527 (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: 105
Temperature: 0.900000
Total energy: -920.797464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.797464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.651074 (E_RNA)
where:
Base-Base interactions energy: -643.896
where: short stacking energy: -270.301
Base-Backbone interact. energy: -0.023
local terms energy: -277.732514
where:
bonds (distance) C4'-P energy: -50.476
bonds (distance) P-C4' energy: -54.437
flat angles C4'-P-C4' energy: -63.429
flat angles P-C4'-P energy: -33.414
tors. eta vs tors. theta energy: -75.976
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: 2, replica: 1
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -919.130389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.130389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.913681 (E_RNA)
where:
Base-Base interactions energy: -642.694
where: short stacking energy: -269.776
Base-Backbone interact. energy: -0.636
local terms energy: -276.583366
where:
bonds (distance) C4'-P energy: -53.417
bonds (distance) P-C4' energy: -51.010
flat angles C4'-P-C4' energy: -57.625
flat angles P-C4'-P energy: -40.201
tors. eta vs tors. theta energy: -74.330
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: 105
Temperature: 1.000000
Total energy: -882.344458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.344458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.515376 (E_RNA)
where:
Base-Base interactions energy: -612.582
where: short stacking energy: -256.265
Base-Backbone interact. energy: -1.539
local terms energy: -268.394206
where:
bonds (distance) C4'-P energy: -45.499
bonds (distance) P-C4' energy: -53.090
flat angles C4'-P-C4' energy: -52.813
flat angles P-C4'-P energy: -41.290
tors. eta vs tors. theta energy: -75.701
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -865.934908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.934908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.750775 (E_RNA)
where:
Base-Base interactions energy: -589.489
where: short stacking energy: -255.472
Base-Backbone interact. energy: -0.551
local terms energy: -276.710999
where:
bonds (distance) C4'-P energy: -47.146
bonds (distance) P-C4' energy: -50.853
flat angles C4'-P-C4' energy: -64.837
flat angles P-C4'-P energy: -37.893
tors. eta vs tors. theta energy: -75.982
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: 5, replica: 7
=====================================
Write number: 105
Temperature: 1.100000
Total energy: -849.836718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.836718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.810943 (E_RNA)
where:
Base-Base interactions energy: -591.332
where: short stacking energy: -251.947
Base-Backbone interact. energy: -1.115
local terms energy: -258.364057
where:
bonds (distance) C4'-P energy: -41.723
bonds (distance) P-C4' energy: -48.803
flat angles C4'-P-C4' energy: -61.765
flat angles P-C4'-P energy: -33.826
tors. eta vs tors. theta energy: -72.246
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: 6, replica: 5
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -797.233138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.233138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.684866 (E_RNA)
where:
Base-Base interactions energy: -562.239
where: short stacking energy: -209.017
Base-Backbone interact. energy: -1.595
local terms energy: -233.851398
where:
bonds (distance) C4'-P energy: -39.266
bonds (distance) P-C4' energy: -54.237
flat angles C4'-P-C4' energy: -44.021
flat angles P-C4'-P energy: -41.066
tors. eta vs tors. theta energy: -55.262
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: 7, replica: 6
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -760.320773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.320773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.507164 (E_RNA)
where:
Base-Base interactions energy: -531.294
where: short stacking energy: -214.748
Base-Backbone interact. energy: -2.534
local terms energy: -227.678591
where:
bonds (distance) C4'-P energy: -41.734
bonds (distance) P-C4' energy: -50.906
flat angles C4'-P-C4' energy: -45.586
flat angles P-C4'-P energy: -35.309
tors. eta vs tors. theta energy: -54.143
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -745.244412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.244412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.030286 (E_RNA)
where:
Base-Base interactions energy: -525.320
where: short stacking energy: -194.750
Base-Backbone interact. energy: -1.076
local terms energy: -220.633510
where:
bonds (distance) C4'-P energy: -40.340
bonds (distance) P-C4' energy: -50.063
flat angles C4'-P-C4' energy: -50.543
flat angles P-C4'-P energy: -28.689
tors. eta vs tors. theta energy: -50.998
Dist. restrs. and SS energy: 1.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -720.448590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.448590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.107338 (E_RNA)
where:
Base-Base interactions energy: -507.071
where: short stacking energy: -208.336
Base-Backbone interact. energy: 3.933
local terms energy: -218.969372
where:
bonds (distance) C4'-P energy: -29.673
bonds (distance) P-C4' energy: -40.708
flat angles C4'-P-C4' energy: -53.026
flat angles P-C4'-P energy: -35.510
tors. eta vs tors. theta energy: -60.052
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: 4
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -640.014399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.014399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.951535 (E_RNA)
where:
Base-Base interactions energy: -442.856
where: short stacking energy: -178.167
Base-Backbone interact. energy: 1.149
local terms energy: -201.244982
where:
bonds (distance) C4'-P energy: -35.715
bonds (distance) P-C4' energy: -41.406
flat angles C4'-P-C4' energy: -50.867
flat angles P-C4'-P energy: -31.364
tors. eta vs tors. theta energy: -41.893
Dist. restrs. and SS energy: 2.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -916.093263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.093263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.030723 (E_RNA)
where:
Base-Base interactions energy: -640.943
where: short stacking energy: -263.844
Base-Backbone interact. energy: -1.750
local terms energy: -274.337232
where:
bonds (distance) C4'-P energy: -46.222
bonds (distance) P-C4' energy: -50.395
flat angles C4'-P-C4' energy: -56.837
flat angles P-C4'-P energy: -40.332
tors. eta vs tors. theta energy: -80.552
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: 2, replica: 8
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -917.216788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.216788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.462209 (E_RNA)
where:
Base-Base interactions energy: -642.437
where: short stacking energy: -268.058
Base-Backbone interact. energy: -1.294
local terms energy: -274.730959
where:
bonds (distance) C4'-P energy: -46.553
bonds (distance) P-C4' energy: -54.690
flat angles C4'-P-C4' energy: -57.335
flat angles P-C4'-P energy: -38.913
tors. eta vs tors. theta energy: -77.241
Dist. restrs. and SS energy: 1.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -906.665256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.665256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.516698 (E_RNA)
where:
Base-Base interactions energy: -630.056
where: short stacking energy: -274.547
Base-Backbone interact. energy: -0.677
local terms energy: -276.783162
where:
bonds (distance) C4'-P energy: -45.206
bonds (distance) P-C4' energy: -46.908
flat angles C4'-P-C4' energy: -60.151
flat angles P-C4'-P energy: -44.576
tors. eta vs tors. theta energy: -79.943
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: 9
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -850.771281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.771281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.170037 (E_RNA)
where:
Base-Base interactions energy: -591.824
where: short stacking energy: -251.361
Base-Backbone interact. energy: -0.766
local terms energy: -261.580865
where:
bonds (distance) C4'-P energy: -47.638
bonds (distance) P-C4' energy: -45.991
flat angles C4'-P-C4' energy: -51.487
flat angles P-C4'-P energy: -40.478
tors. eta vs tors. theta energy: -75.988
Dist. restrs. and SS energy: 3.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -861.389254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.389254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.794758 (E_RNA)
where:
Base-Base interactions energy: -604.766
where: short stacking energy: -239.621
Base-Backbone interact. energy: -1.514
local terms energy: -256.515431
where:
bonds (distance) C4'-P energy: -41.984
bonds (distance) P-C4' energy: -46.603
flat angles C4'-P-C4' energy: -58.031
flat angles P-C4'-P energy: -38.962
tors. eta vs tors. theta energy: -70.935
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: 5
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -811.749566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.749566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.987855 (E_RNA)
where:
Base-Base interactions energy: -563.057
where: short stacking energy: -229.800
Base-Backbone interact. energy: -0.629
local terms energy: -249.301986
where:
bonds (distance) C4'-P energy: -46.034
bonds (distance) P-C4' energy: -51.095
flat angles C4'-P-C4' energy: -56.166
flat angles P-C4'-P energy: -41.501
tors. eta vs tors. theta energy: -54.507
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: 7, replica: 3
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -764.408823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.408823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.005483 (E_RNA)
where:
Base-Base interactions energy: -534.339
where: short stacking energy: -221.703
Base-Backbone interact. energy: -0.688
local terms energy: -229.978936
where:
bonds (distance) C4'-P energy: -43.866
bonds (distance) P-C4' energy: -45.561
flat angles C4'-P-C4' energy: -49.620
flat angles P-C4'-P energy: -33.277
tors. eta vs tors. theta energy: -57.654
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -763.395133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.395133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.099175 (E_RNA)
where:
Base-Base interactions energy: -541.558
where: short stacking energy: -211.520
Base-Backbone interact. energy: -1.965
local terms energy: -222.575850
where:
bonds (distance) C4'-P energy: -40.388
bonds (distance) P-C4' energy: -44.215
flat angles C4'-P-C4' energy: -50.043
flat angles P-C4'-P energy: -31.126
tors. eta vs tors. theta energy: -56.803
Dist. restrs. and SS energy: 2.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -756.702981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.702981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.192406 (E_RNA)
where:
Base-Base interactions energy: -529.682
where: short stacking energy: -211.446
Base-Backbone interact. energy: 0.096
local terms energy: -228.606971
where:
bonds (distance) C4'-P energy: -45.085
bonds (distance) P-C4' energy: -40.285
flat angles C4'-P-C4' energy: -50.710
flat angles P-C4'-P energy: -29.565
tors. eta vs tors. theta energy: -62.961
Dist. restrs. and SS energy: 1.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -650.203890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.203890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.970770 (E_RNA)
where:
Base-Base interactions energy: -474.313
where: short stacking energy: -169.253
Base-Backbone interact. energy: -2.069
local terms energy: -175.589276
where:
bonds (distance) C4'-P energy: -32.047
bonds (distance) P-C4' energy: -27.744
flat angles C4'-P-C4' energy: -43.075
flat angles P-C4'-P energy: -29.313
tors. eta vs tors. theta energy: -43.410
Dist. restrs. and SS energy: 1.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -911.743341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.743341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.430201 (E_RNA)
where:
Base-Base interactions energy: -618.521
where: short stacking energy: -264.976
Base-Backbone interact. energy: -0.406
local terms energy: -293.502780
where:
bonds (distance) C4'-P energy: -54.245
bonds (distance) P-C4' energy: -58.932
flat angles C4'-P-C4' energy: -59.715
flat angles P-C4'-P energy: -40.335
tors. eta vs tors. theta energy: -80.276
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: 8
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -920.216081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.216081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.369887 (E_RNA)
where:
Base-Base interactions energy: -646.869
where: short stacking energy: -265.215
Base-Backbone interact. energy: -0.131
local terms energy: -273.369843
where:
bonds (distance) C4'-P energy: -48.782
bonds (distance) P-C4' energy: -51.773
flat angles C4'-P-C4' energy: -48.493
flat angles P-C4'-P energy: -43.291
tors. eta vs tors. theta energy: -81.030
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -903.138392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.138392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.006963 (E_RNA)
where:
Base-Base interactions energy: -637.437
where: short stacking energy: -276.477
Base-Backbone interact. energy: -0.147
local terms energy: -267.422700
where:
bonds (distance) C4'-P energy: -51.135
bonds (distance) P-C4' energy: -44.412
flat angles C4'-P-C4' energy: -61.838
flat angles P-C4'-P energy: -28.971
tors. eta vs tors. theta energy: -81.066
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: 7
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -857.317921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.317921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.597219 (E_RNA)
where:
Base-Base interactions energy: -598.539
where: short stacking energy: -257.526
Base-Backbone interact. energy: -0.943
local terms energy: -261.115198
where:
bonds (distance) C4'-P energy: -52.926
bonds (distance) P-C4' energy: -45.893
flat angles C4'-P-C4' energy: -55.056
flat angles P-C4'-P energy: -29.449
tors. eta vs tors. theta energy: -77.790
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: 5, replica: 9
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -832.046822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.046822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.122093 (E_RNA)
where:
Base-Base interactions energy: -583.409
where: short stacking energy: -243.174
Base-Backbone interact. energy: 0.208
local terms energy: -250.920284
where:
bonds (distance) C4'-P energy: -51.033
bonds (distance) P-C4' energy: -39.539
flat angles C4'-P-C4' energy: -49.510
flat angles P-C4'-P energy: -36.598
tors. eta vs tors. theta energy: -74.241
Dist. restrs. and SS energy: 2.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -803.114926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.114926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.718537 (E_RNA)
where:
Base-Base interactions energy: -569.820
where: short stacking energy: -229.760
Base-Backbone interact. energy: 0.950
local terms energy: -235.848218
where:
bonds (distance) C4'-P energy: -43.803
bonds (distance) P-C4' energy: -43.020
flat angles C4'-P-C4' energy: -49.139
flat angles P-C4'-P energy: -36.671
tors. eta vs tors. theta energy: -63.214
Dist. restrs. and SS energy: 1.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -757.460694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.460694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.958923 (E_RNA)
where:
Base-Base interactions energy: -539.917
where: short stacking energy: -223.044
Base-Backbone interact. energy: -1.235
local terms energy: -217.806970
where:
bonds (distance) C4'-P energy: -40.058
bonds (distance) P-C4' energy: -34.935
flat angles C4'-P-C4' energy: -53.009
flat angles P-C4'-P energy: -33.104
tors. eta vs tors. theta energy: -56.700
Dist. restrs. and SS energy: 1.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -776.212843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.212843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.017960 (E_RNA)
where:
Base-Base interactions energy: -551.027
where: short stacking energy: -219.480
Base-Backbone interact. energy: 0.426
local terms energy: -226.416362
where:
bonds (distance) C4'-P energy: -33.444
bonds (distance) P-C4' energy: -54.694
flat angles C4'-P-C4' energy: -54.928
flat angles P-C4'-P energy: -19.503
tors. eta vs tors. theta energy: -63.847
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: 10
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -737.146106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.146106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.772453 (E_RNA)
where:
Base-Base interactions energy: -525.348
where: short stacking energy: -209.032
Base-Backbone interact. energy: 5.598
local terms energy: -218.021541
where:
bonds (distance) C4'-P energy: -30.284
bonds (distance) P-C4' energy: -41.752
flat angles C4'-P-C4' energy: -48.859
flat angles P-C4'-P energy: -33.178
tors. eta vs tors. theta energy: -63.949
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: 10, replica: 4
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -674.624183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.624183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.559466 (E_RNA)
where:
Base-Base interactions energy: -484.086
where: short stacking energy: -192.657
Base-Backbone interact. energy: -0.711
local terms energy: -191.761888
where:
bonds (distance) C4'-P energy: -34.338
bonds (distance) P-C4' energy: -45.500
flat angles C4'-P-C4' energy: -37.092
flat angles P-C4'-P energy: -33.978
tors. eta vs tors. theta energy: -40.854
Dist. restrs. and SS energy: 1.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -931.256209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.256209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.721605 (E_RNA)
where:
Base-Base interactions energy: -653.885
where: short stacking energy: -268.669
Base-Backbone interact. energy: -0.481
local terms energy: -277.355972
where:
bonds (distance) C4'-P energy: -55.160
bonds (distance) P-C4' energy: -42.961
flat angles C4'-P-C4' energy: -56.547
flat angles P-C4'-P energy: -41.665
tors. eta vs tors. theta energy: -81.023
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -920.922652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.922652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.291791 (E_RNA)
where:
Base-Base interactions energy: -634.572
where: short stacking energy: -268.773
Base-Backbone interact. energy: -0.900
local terms energy: -285.819085
where:
bonds (distance) C4'-P energy: -47.066
bonds (distance) P-C4' energy: -55.535
flat angles C4'-P-C4' energy: -59.217
flat angles P-C4'-P energy: -39.896
tors. eta vs tors. theta energy: -84.104
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -878.852320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.852320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.875304 (E_RNA)
where:
Base-Base interactions energy: -613.211
where: short stacking energy: -248.813
Base-Backbone interact. energy: -0.373
local terms energy: -266.292090
where:
bonds (distance) C4'-P energy: -46.921
bonds (distance) P-C4' energy: -50.977
flat angles C4'-P-C4' energy: -51.065
flat angles P-C4'-P energy: -38.287
tors. eta vs tors. theta energy: -79.042
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: 2
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -885.938151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.938151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.753136 (E_RNA)
where:
Base-Base interactions energy: -618.506
where: short stacking energy: -275.485
Base-Backbone interact. energy: -0.150
local terms energy: -268.097268
where:
bonds (distance) C4'-P energy: -32.109
bonds (distance) P-C4' energy: -49.747
flat angles C4'-P-C4' energy: -60.461
flat angles P-C4'-P energy: -47.132
tors. eta vs tors. theta energy: -78.648
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: 5
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -848.254700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.254700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.579094 (E_RNA)
where:
Base-Base interactions energy: -580.418
where: short stacking energy: -231.341
Base-Backbone interact. energy: 0.298
local terms energy: -269.459648
where:
bonds (distance) C4'-P energy: -50.418
bonds (distance) P-C4' energy: -54.328
flat angles C4'-P-C4' energy: -56.851
flat angles P-C4'-P energy: -37.333
tors. eta vs tors. theta energy: -70.530
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: 9
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -818.397887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.397887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.874347 (E_RNA)
where:
Base-Base interactions energy: -571.781
where: short stacking energy: -227.801
Base-Backbone interact. energy: -1.286
local terms energy: -245.806920
where:
bonds (distance) C4'-P energy: -43.928
bonds (distance) P-C4' energy: -54.245
flat angles C4'-P-C4' energy: -50.256
flat angles P-C4'-P energy: -33.730
tors. eta vs tors. theta energy: -63.647
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: 7, replica: 6
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -787.497731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.497731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.026860 (E_RNA)
where:
Base-Base interactions energy: -547.883
where: short stacking energy: -227.204
Base-Backbone interact. energy: -0.855
local terms energy: -242.288318
where:
bonds (distance) C4'-P energy: -43.671
bonds (distance) P-C4' energy: -54.314
flat angles C4'-P-C4' energy: -49.197
flat angles P-C4'-P energy: -30.785
tors. eta vs tors. theta energy: -64.321
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: 8, replica: 3
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -758.309219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.309219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.642861 (E_RNA)
where:
Base-Base interactions energy: -532.286
where: short stacking energy: -216.591
Base-Backbone interact. energy: -1.525
local terms energy: -226.832167
where:
bonds (distance) C4'-P energy: -34.224
bonds (distance) P-C4' energy: -43.201
flat angles C4'-P-C4' energy: -54.430
flat angles P-C4'-P energy: -36.678
tors. eta vs tors. theta energy: -58.299
Dist. restrs. and SS energy: 2.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 108
Temperature: 1.300000
Total energy: -684.259137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.259137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.135020 (E_RNA)
where:
Base-Base interactions energy: -509.171
where: short stacking energy: -194.637
Base-Backbone interact. energy: 2.051
local terms energy: -178.014952
where:
bonds (distance) C4'-P energy: -28.308
bonds (distance) P-C4' energy: -33.590
flat angles C4'-P-C4' energy: -44.949
flat angles P-C4'-P energy: -16.980
tors. eta vs tors. theta energy: -54.188
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -718.094303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.094303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.496816 (E_RNA)
where:
Base-Base interactions energy: -500.210
where: short stacking energy: -196.694
Base-Backbone interact. energy: -1.881
local terms energy: -218.406489
where:
bonds (distance) C4'-P energy: -34.733
bonds (distance) P-C4' energy: -47.167
flat angles C4'-P-C4' energy: -39.211
flat angles P-C4'-P energy: -37.851
tors. eta vs tors. theta energy: -59.445
Dist. restrs. and SS energy: 2.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -929.750424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.750424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.223979 (E_RNA)
where:
Base-Base interactions energy: -640.290
where: short stacking energy: -263.852
Base-Backbone interact. energy: 0.170
local terms energy: -291.103743
where:
bonds (distance) C4'-P energy: -56.624
bonds (distance) P-C4' energy: -58.395
flat angles C4'-P-C4' energy: -54.576
flat angles P-C4'-P energy: -41.053
tors. eta vs tors. theta energy: -80.457
Dist. restrs. and SS energy: 1.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -898.392540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.392540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.653273 (E_RNA)
where:
Base-Base interactions energy: -621.225
where: short stacking energy: -256.484
Base-Backbone interact. energy: -0.194
local terms energy: -279.234450
where:
bonds (distance) C4'-P energy: -50.668
bonds (distance) P-C4' energy: -57.759
flat angles C4'-P-C4' energy: -52.723
flat angles P-C4'-P energy: -44.020
tors. eta vs tors. theta energy: -74.064
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: 3, replica: 1
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -896.840243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.840243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.257714 (E_RNA)
where:
Base-Base interactions energy: -626.997
where: short stacking energy: -264.922
Base-Backbone interact. energy: -0.324
local terms energy: -269.936019
where:
bonds (distance) C4'-P energy: -48.079
bonds (distance) P-C4' energy: -44.972
flat angles C4'-P-C4' energy: -59.839
flat angles P-C4'-P energy: -39.598
tors. eta vs tors. theta energy: -77.448
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -869.046196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.046196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.524755 (E_RNA)
where:
Base-Base interactions energy: -609.877
where: short stacking energy: -257.421
Base-Backbone interact. energy: -1.426
local terms energy: -261.222102
where:
bonds (distance) C4'-P energy: -44.956
bonds (distance) P-C4' energy: -49.315
flat angles C4'-P-C4' energy: -47.867
flat angles P-C4'-P energy: -45.960
tors. eta vs tors. theta energy: -73.125
Dist. restrs. and SS energy: 3.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -841.547770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.547770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.869468 (E_RNA)
where:
Base-Base interactions energy: -598.561
where: short stacking energy: -250.026
Base-Backbone interact. energy: 2.258
local terms energy: -245.566569
where:
bonds (distance) C4'-P energy: -38.948
bonds (distance) P-C4' energy: -48.467
flat angles C4'-P-C4' energy: -49.503
flat angles P-C4'-P energy: -39.547
tors. eta vs tors. theta energy: -69.101
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -778.178757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.178757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.843236 (E_RNA)
where:
Base-Base interactions energy: -536.595
where: short stacking energy: -213.481
Base-Backbone interact. energy: -3.014
local terms energy: -241.234036
where:
bonds (distance) C4'-P energy: -50.181
bonds (distance) P-C4' energy: -45.492
flat angles C4'-P-C4' energy: -51.913
flat angles P-C4'-P energy: -37.158
tors. eta vs tors. theta energy: -56.490
Dist. restrs. and SS energy: 2.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -784.540123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.540123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.059451 (E_RNA)
where:
Base-Base interactions energy: -547.209
where: short stacking energy: -214.255
Base-Backbone interact. energy: -1.377
local terms energy: -237.473100
where:
bonds (distance) C4'-P energy: -50.872
bonds (distance) P-C4' energy: -47.670
flat angles C4'-P-C4' energy: -46.971
flat angles P-C4'-P energy: -32.971
tors. eta vs tors. theta energy: -58.990
Dist. restrs. and SS energy: 1.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 109
Temperature: 1.250000
Total energy: -738.075408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.075408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.346396 (E_RNA)
where:
Base-Base interactions energy: -531.325
where: short stacking energy: -219.495
Base-Backbone interact. energy: -0.878
local terms energy: -207.144159
where:
bonds (distance) C4'-P energy: -35.775
bonds (distance) P-C4' energy: -43.296
flat angles C4'-P-C4' energy: -47.486
flat angles P-C4'-P energy: -24.854
tors. eta vs tors. theta energy: -55.734
Dist. restrs. and SS energy: 1.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -720.689747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.689747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.222911 (E_RNA)
where:
Base-Base interactions energy: -512.797
where: short stacking energy: -213.537
Base-Backbone interact. energy: -1.308
local terms energy: -209.118027
where:
bonds (distance) C4'-P energy: -37.549
bonds (distance) P-C4' energy: -35.247
flat angles C4'-P-C4' energy: -43.165
flat angles P-C4'-P energy: -26.978
tors. eta vs tors. theta energy: -66.180
Dist. restrs. and SS energy: 2.533 (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: 109
Temperature: 1.350000
Total energy: -704.105953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.105953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.845132 (E_RNA)
where:
Base-Base interactions energy: -496.010
where: short stacking energy: -196.568
Base-Backbone interact. energy: -1.347
local terms energy: -208.487600
where:
bonds (distance) C4'-P energy: -40.278
bonds (distance) P-C4' energy: -40.650
flat angles C4'-P-C4' energy: -49.307
flat angles P-C4'-P energy: -23.234
tors. eta vs tors. theta energy: -55.019
Dist. restrs. and SS energy: 1.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -927.104610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.104610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.678814 (E_RNA)
where:
Base-Base interactions energy: -653.811
where: short stacking energy: -268.455
Base-Backbone interact. energy: -1.273
local terms energy: -272.595231
where:
bonds (distance) C4'-P energy: -46.120
bonds (distance) P-C4' energy: -56.869
flat angles C4'-P-C4' energy: -56.043
flat angles P-C4'-P energy: -41.139
tors. eta vs tors. theta energy: -72.424
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: 7
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -911.143224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.143224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.559853 (E_RNA)
where:
Base-Base interactions energy: -641.455
where: short stacking energy: -255.858
Base-Backbone interact. energy: -1.510
local terms energy: -269.594897
where:
bonds (distance) C4'-P energy: -41.919
bonds (distance) P-C4' energy: -54.208
flat angles C4'-P-C4' energy: -56.696
flat angles P-C4'-P energy: -37.853
tors. eta vs tors. theta energy: -78.918
Dist. restrs. and SS energy: 1.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -897.275254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.275254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.813012 (E_RNA)
where:
Base-Base interactions energy: -631.675
where: short stacking energy: -258.520
Base-Backbone interact. energy: -0.529
local terms energy: -265.608534
where:
bonds (distance) C4'-P energy: -46.958
bonds (distance) P-C4' energy: -43.054
flat angles C4'-P-C4' energy: -58.803
flat angles P-C4'-P energy: -41.407
tors. eta vs tors. theta energy: -75.386
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -892.039163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.039163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.946786 (E_RNA)
where:
Base-Base interactions energy: -606.190
where: short stacking energy: -262.306
Base-Backbone interact. energy: -0.297
local terms energy: -286.460129
where:
bonds (distance) C4'-P energy: -47.804
bonds (distance) P-C4' energy: -54.531
flat angles C4'-P-C4' energy: -58.168
flat angles P-C4'-P energy: -42.099
tors. eta vs tors. theta energy: -83.859
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: 6
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -842.012271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.012271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.800405 (E_RNA)
where:
Base-Base interactions energy: -592.766
where: short stacking energy: -227.460
Base-Backbone interact. energy: -0.584
local terms energy: -251.450478
where:
bonds (distance) C4'-P energy: -45.646
bonds (distance) P-C4' energy: -59.462
flat angles C4'-P-C4' energy: -51.608
flat angles P-C4'-P energy: -30.783
tors. eta vs tors. theta energy: -63.951
Dist. restrs. and SS energy: 2.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -837.320876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.320876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.370682 (E_RNA)
where:
Base-Base interactions energy: -583.159
where: short stacking energy: -251.366
Base-Backbone interact. energy: -1.505
local terms energy: -253.706724
where:
bonds (distance) C4'-P energy: -44.345
bonds (distance) P-C4' energy: -52.317
flat angles C4'-P-C4' energy: -48.455
flat angles P-C4'-P energy: -40.583
tors. eta vs tors. theta energy: -68.007
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: 7, replica: 9
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -773.723995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.723995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.902976 (E_RNA)
where:
Base-Base interactions energy: -533.788
where: short stacking energy: -217.872
Base-Backbone interact. energy: 0.776
local terms energy: -245.890988
where:
bonds (distance) C4'-P energy: -46.473
bonds (distance) P-C4' energy: -47.131
flat angles C4'-P-C4' energy: -54.865
flat angles P-C4'-P energy: -38.320
tors. eta vs tors. theta energy: -59.102
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: 8, replica: 3
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -757.359823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.359823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.333105 (E_RNA)
where:
Base-Base interactions energy: -526.214
where: short stacking energy: -207.049
Base-Backbone interact. energy: -1.711
local terms energy: -230.408428
where:
bonds (distance) C4'-P energy: -40.923
bonds (distance) P-C4' energy: -51.078
flat angles C4'-P-C4' energy: -47.341
flat angles P-C4'-P energy: -35.232
tors. eta vs tors. theta energy: -55.835
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: 9, replica: 10
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -745.310550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.310550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.676834 (E_RNA)
where:
Base-Base interactions energy: -511.944
where: short stacking energy: -197.547
Base-Backbone interact. energy: -2.009
local terms energy: -232.723809
where:
bonds (distance) C4'-P energy: -41.329
bonds (distance) P-C4' energy: -43.729
flat angles C4'-P-C4' energy: -50.438
flat angles P-C4'-P energy: -34.967
tors. eta vs tors. theta energy: -62.261
Dist. restrs. and SS energy: 1.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -648.206789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.206789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.437379 (E_RNA)
where:
Base-Base interactions energy: -434.296
where: short stacking energy: -159.314
Base-Backbone interact. energy: -1.553
local terms energy: -215.588110
where:
bonds (distance) C4'-P energy: -41.603
bonds (distance) P-C4' energy: -49.301
flat angles C4'-P-C4' energy: -46.651
flat angles P-C4'-P energy: -36.522
tors. eta vs tors. theta energy: -41.510
Dist. restrs. and SS energy: 3.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -913.133741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.133741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.619357 (E_RNA)
where:
Base-Base interactions energy: -634.933
where: short stacking energy: -271.986
Base-Backbone interact. energy: 0.778
local terms energy: -279.464414
where:
bonds (distance) C4'-P energy: -53.351
bonds (distance) P-C4' energy: -47.506
flat angles C4'-P-C4' energy: -56.884
flat angles P-C4'-P energy: -43.047
tors. eta vs tors. theta energy: -78.676
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -907.969317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.969317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.608839 (E_RNA)
where:
Base-Base interactions energy: -634.858
where: short stacking energy: -262.836
Base-Backbone interact. energy: -0.093
local terms energy: -274.658268
where:
bonds (distance) C4'-P energy: -44.681
bonds (distance) P-C4' energy: -51.853
flat angles C4'-P-C4' energy: -59.131
flat angles P-C4'-P energy: -45.429
tors. eta vs tors. theta energy: -73.564
Dist. restrs. and SS energy: 1.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -884.412008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.412008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.195542 (E_RNA)
where:
Base-Base interactions energy: -620.433
where: short stacking energy: -252.111
Base-Backbone interact. energy: -0.577
local terms energy: -264.185652
where:
bonds (distance) C4'-P energy: -52.403
bonds (distance) P-C4' energy: -43.995
flat angles C4'-P-C4' energy: -51.995
flat angles P-C4'-P energy: -46.923
tors. eta vs tors. theta energy: -68.870
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: 4, replica: 6
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -859.715319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.715319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.076428 (E_RNA)
where:
Base-Base interactions energy: -594.987
where: short stacking energy: -229.943
Base-Backbone interact. energy: -3.489
local terms energy: -262.600704
where:
bonds (distance) C4'-P energy: -49.588
bonds (distance) P-C4' energy: -52.215
flat angles C4'-P-C4' energy: -57.024
flat angles P-C4'-P energy: -35.741
tors. eta vs tors. theta energy: -68.033
Dist. restrs. and SS energy: 1.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -853.115868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.115868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.563922 (E_RNA)
where:
Base-Base interactions energy: -622.267
where: short stacking energy: -252.086
Base-Backbone interact. energy: -0.587
local terms energy: -231.709755
where:
bonds (distance) C4'-P energy: -40.621
bonds (distance) P-C4' energy: -43.774
flat angles C4'-P-C4' energy: -48.502
flat angles P-C4'-P energy: -27.673
tors. eta vs tors. theta energy: -71.140
Dist. restrs. and SS energy: 1.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -808.923395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.923395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.802965 (E_RNA)
where:
Base-Base interactions energy: -554.015
where: short stacking energy: -228.534
Base-Backbone interact. energy: -1.891
local terms energy: -255.896643
where:
bonds (distance) C4'-P energy: -47.116
bonds (distance) P-C4' energy: -49.288
flat angles C4'-P-C4' energy: -57.817
flat angles P-C4'-P energy: -39.264
tors. eta vs tors. theta energy: -62.412
Dist. restrs. and SS energy: 2.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -790.468191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.468191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.421363 (E_RNA)
where:
Base-Base interactions energy: -571.660
where: short stacking energy: -228.081
Base-Backbone interact. energy: 1.074
local terms energy: -220.834992
where:
bonds (distance) C4'-P energy: -33.721
bonds (distance) P-C4' energy: -37.962
flat angles C4'-P-C4' energy: -48.580
flat angles P-C4'-P energy: -36.154
tors. eta vs tors. theta energy: -64.418
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -774.897613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.897613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.213833 (E_RNA)
where:
Base-Base interactions energy: -545.354
where: short stacking energy: -231.548
Base-Backbone interact. energy: -0.052
local terms energy: -230.808058
where:
bonds (distance) C4'-P energy: -44.665
bonds (distance) P-C4' energy: -39.513
flat angles C4'-P-C4' energy: -55.926
flat angles P-C4'-P energy: -32.152
tors. eta vs tors. theta energy: -58.552
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: 9, replica: 3
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -726.322159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.322159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.359446 (E_RNA)
where:
Base-Base interactions energy: -531.120
where: short stacking energy: -213.738
Base-Backbone interact. energy: -0.852
local terms energy: -195.387003
where:
bonds (distance) C4'-P energy: -26.576
bonds (distance) P-C4' energy: -35.182
flat angles C4'-P-C4' energy: -46.312
flat angles P-C4'-P energy: -25.896
tors. eta vs tors. theta energy: -61.421
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: 10, replica: 4
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -679.986582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.986582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.269833 (E_RNA)
where:
Base-Base interactions energy: -480.717
where: short stacking energy: -175.993
Base-Backbone interact. energy: -1.627
local terms energy: -199.925350
where:
bonds (distance) C4'-P energy: -48.524
bonds (distance) P-C4' energy: -42.949
flat angles C4'-P-C4' energy: -42.527
flat angles P-C4'-P energy: -24.573
tors. eta vs tors. theta energy: -41.353
Dist. restrs. and SS energy: 2.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -926.762294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.762294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.160948 (E_RNA)
where:
Base-Base interactions energy: -647.042
where: short stacking energy: -261.445
Base-Backbone interact. energy: -0.168
local terms energy: -279.951064
where:
bonds (distance) C4'-P energy: -48.686
bonds (distance) P-C4' energy: -57.021
flat angles C4'-P-C4' energy: -57.609
flat angles P-C4'-P energy: -42.489
tors. eta vs tors. theta energy: -74.145
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: 2, replica: 2
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -918.859329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.859329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.734703 (E_RNA)
where:
Base-Base interactions energy: -640.527
where: short stacking energy: -263.624
Base-Backbone interact. energy: -0.150
local terms energy: -279.058565
where:
bonds (distance) C4'-P energy: -55.777
bonds (distance) P-C4' energy: -56.488
flat angles C4'-P-C4' energy: -54.162
flat angles P-C4'-P energy: -37.141
tors. eta vs tors. theta energy: -75.492
Dist. restrs. and SS energy: 0.875 (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: 6
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -857.914468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.914468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.810926 (E_RNA)
where:
Base-Base interactions energy: -602.328
where: short stacking energy: -239.441
Base-Backbone interact. energy: -0.632
local terms energy: -255.850170
where:
bonds (distance) C4'-P energy: -50.124
bonds (distance) P-C4' energy: -52.243
flat angles C4'-P-C4' energy: -49.252
flat angles P-C4'-P energy: -39.859
tors. eta vs tors. theta energy: -64.373
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: 4, replica: 7
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -873.229760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.229760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.476026 (E_RNA)
where:
Base-Base interactions energy: -620.740
where: short stacking energy: -256.872
Base-Backbone interact. energy: 0.700
local terms energy: -253.435984
where:
bonds (distance) C4'-P energy: -45.259
bonds (distance) P-C4' energy: -43.551
flat angles C4'-P-C4' energy: -52.527
flat angles P-C4'-P energy: -43.802
tors. eta vs tors. theta energy: -68.298
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -838.414706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.414706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.865092 (E_RNA)
where:
Base-Base interactions energy: -588.466
where: short stacking energy: -253.591
Base-Backbone interact. energy: -1.440
local terms energy: -248.959056
where:
bonds (distance) C4'-P energy: -45.565
bonds (distance) P-C4' energy: -48.014
flat angles C4'-P-C4' energy: -49.543
flat angles P-C4'-P energy: -34.529
tors. eta vs tors. theta energy: -71.309
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: 6, replica: 5
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -828.015557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.015557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.733898 (E_RNA)
where:
Base-Base interactions energy: -582.674
where: short stacking energy: -242.229
Base-Backbone interact. energy: -0.384
local terms energy: -246.675604
where:
bonds (distance) C4'-P energy: -52.716
bonds (distance) P-C4' energy: -44.437
flat angles C4'-P-C4' energy: -49.951
flat angles P-C4'-P energy: -32.391
tors. eta vs tors. theta energy: -67.180
Dist. restrs. and SS energy: 1.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -786.767876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.767876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.967360 (E_RNA)
where:
Base-Base interactions energy: -552.776
where: short stacking energy: -237.888
Base-Backbone interact. energy: -0.502
local terms energy: -240.689801
where:
bonds (distance) C4'-P energy: -42.057
bonds (distance) P-C4' energy: -45.124
flat angles C4'-P-C4' energy: -56.161
flat angles P-C4'-P energy: -32.587
tors. eta vs tors. theta energy: -64.760
Dist. restrs. and SS energy: 7.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -748.822530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.822530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.772943 (E_RNA)
where:
Base-Base interactions energy: -525.712
where: short stacking energy: -206.068
Base-Backbone interact. energy: -1.869
local terms energy: -223.192055
where:
bonds (distance) C4'-P energy: -36.764
bonds (distance) P-C4' energy: -42.285
flat angles C4'-P-C4' energy: -52.256
flat angles P-C4'-P energy: -38.651
tors. eta vs tors. theta energy: -53.236
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: 9, replica: 3
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -706.553771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.553771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.056885 (E_RNA)
where:
Base-Base interactions energy: -477.954
where: short stacking energy: -204.479
Base-Backbone interact. energy: -0.609
local terms energy: -229.493968
where:
bonds (distance) C4'-P energy: -36.128
bonds (distance) P-C4' energy: -51.463
flat angles C4'-P-C4' energy: -50.535
flat angles P-C4'-P energy: -35.845
tors. eta vs tors. theta energy: -55.524
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: 10, replica: 4
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -682.825621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.825621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.105678 (E_RNA)
where:
Base-Base interactions energy: -477.365
where: short stacking energy: -177.615
Base-Backbone interact. energy: 0.829
local terms energy: -212.569773
where:
bonds (distance) C4'-P energy: -48.718
bonds (distance) P-C4' energy: -47.294
flat angles C4'-P-C4' energy: -44.322
flat angles P-C4'-P energy: -23.015
tors. eta vs tors. theta energy: -49.221
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: 1, replica: 8
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -925.986100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.986100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.266357 (E_RNA)
where:
Base-Base interactions energy: -649.956
where: short stacking energy: -278.199
Base-Backbone interact. energy: -1.064
local terms energy: -275.247210
where:
bonds (distance) C4'-P energy: -50.364
bonds (distance) P-C4' energy: -54.204
flat angles C4'-P-C4' energy: -48.693
flat angles P-C4'-P energy: -44.959
tors. eta vs tors. theta energy: -77.027
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -911.179973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.179973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.492594 (E_RNA)
where:
Base-Base interactions energy: -643.216
where: short stacking energy: -260.966
Base-Backbone interact. energy: -0.950
local terms energy: -267.327037
where:
bonds (distance) C4'-P energy: -43.613
bonds (distance) P-C4' energy: -46.703
flat angles C4'-P-C4' energy: -63.877
flat angles P-C4'-P energy: -36.497
tors. eta vs tors. theta energy: -76.638
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -870.826585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.826585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.295017 (E_RNA)
where:
Base-Base interactions energy: -601.561
where: short stacking energy: -248.601
Base-Backbone interact. energy: -1.183
local terms energy: -269.550679
where:
bonds (distance) C4'-P energy: -57.964
bonds (distance) P-C4' energy: -50.106
flat angles C4'-P-C4' energy: -55.069
flat angles P-C4'-P energy: -37.226
tors. eta vs tors. theta energy: -69.186
Dist. restrs. and SS energy: 1.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -861.403572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.403572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.951471 (E_RNA)
where:
Base-Base interactions energy: -607.598
where: short stacking energy: -235.958
Base-Backbone interact. energy: -0.575
local terms energy: -253.778699
where:
bonds (distance) C4'-P energy: -46.007
bonds (distance) P-C4' energy: -52.545
flat angles C4'-P-C4' energy: -54.447
flat angles P-C4'-P energy: -34.190
tors. eta vs tors. theta energy: -66.589
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: 5, replica: 1
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -853.874755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.874755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.910571 (E_RNA)
where:
Base-Base interactions energy: -611.309
where: short stacking energy: -250.812
Base-Backbone interact. energy: -0.412
local terms energy: -243.189731
where:
bonds (distance) C4'-P energy: -45.064
bonds (distance) P-C4' energy: -40.920
flat angles C4'-P-C4' energy: -46.832
flat angles P-C4'-P energy: -40.477
tors. eta vs tors. theta energy: -69.898
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: 5
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -827.604491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.604491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.516573 (E_RNA)
where:
Base-Base interactions energy: -575.212
where: short stacking energy: -246.964
Base-Backbone interact. energy: -0.177
local terms energy: -253.127255
where:
bonds (distance) C4'-P energy: -42.571
bonds (distance) P-C4' energy: -52.360
flat angles C4'-P-C4' energy: -59.336
flat angles P-C4'-P energy: -26.131
tors. eta vs tors. theta energy: -72.730
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: 9
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -787.818345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.818345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.918660 (E_RNA)
where:
Base-Base interactions energy: -546.351
where: short stacking energy: -235.463
Base-Backbone interact. energy: -1.037
local terms energy: -241.530389
where:
bonds (distance) C4'-P energy: -42.922
bonds (distance) P-C4' energy: -53.243
flat angles C4'-P-C4' energy: -49.784
flat angles P-C4'-P energy: -25.789
tors. eta vs tors. theta energy: -69.793
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -712.556947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.556947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.668054 (E_RNA)
where:
Base-Base interactions energy: -518.896
where: short stacking energy: -198.907
Base-Backbone interact. energy: -0.763
local terms energy: -195.008537
where:
bonds (distance) C4'-P energy: -34.990
bonds (distance) P-C4' energy: -39.722
flat angles C4'-P-C4' energy: -45.484
flat angles P-C4'-P energy: -21.308
tors. eta vs tors. theta energy: -53.504
Dist. restrs. and SS energy: 2.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -744.601889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.601889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.754572 (E_RNA)
where:
Base-Base interactions energy: -533.444
where: short stacking energy: -216.183
Base-Backbone interact. energy: -1.128
local terms energy: -212.182709
where:
bonds (distance) C4'-P energy: -23.175
bonds (distance) P-C4' energy: -37.544
flat angles C4'-P-C4' energy: -52.359
flat angles P-C4'-P energy: -38.746
tors. eta vs tors. theta energy: -60.358
Dist. restrs. and SS energy: 2.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -727.306787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.306787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.287333 (E_RNA)
where:
Base-Base interactions energy: -529.047
where: short stacking energy: -213.654
Base-Backbone interact. energy: 3.329
local terms energy: -202.569233
where:
bonds (distance) C4'-P energy: -35.731
bonds (distance) P-C4' energy: -30.259
flat angles C4'-P-C4' energy: -46.315
flat angles P-C4'-P energy: -33.887
tors. eta vs tors. theta energy: -56.376
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: 1, replica: 8
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -918.249895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.249895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.763322 (E_RNA)
where:
Base-Base interactions energy: -637.270
where: short stacking energy: -272.204
Base-Backbone interact. energy: -0.317
local terms energy: -281.176449
where:
bonds (distance) C4'-P energy: -45.274
bonds (distance) P-C4' energy: -50.487
flat angles C4'-P-C4' energy: -62.932
flat angles P-C4'-P energy: -41.884
tors. eta vs tors. theta energy: -80.600
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: 2
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -905.178854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.178854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.703056 (E_RNA)
where:
Base-Base interactions energy: -624.540
where: short stacking energy: -253.636
Base-Backbone interact. energy: -0.181
local terms energy: -280.981260
where:
bonds (distance) C4'-P energy: -51.636
bonds (distance) P-C4' energy: -56.283
flat angles C4'-P-C4' energy: -55.158
flat angles P-C4'-P energy: -36.474
tors. eta vs tors. theta energy: -81.430
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -887.364384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.364384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.850994 (E_RNA)
where:
Base-Base interactions energy: -629.556
where: short stacking energy: -259.972
Base-Backbone interact. energy: -0.075
local terms energy: -258.219863
where:
bonds (distance) C4'-P energy: -46.474
bonds (distance) P-C4' energy: -50.447
flat angles C4'-P-C4' energy: -52.498
flat angles P-C4'-P energy: -33.524
tors. eta vs tors. theta energy: -75.278
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: 6
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -863.782231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.782231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.659046 (E_RNA)
where:
Base-Base interactions energy: -608.431
where: short stacking energy: -261.292
Base-Backbone interact. energy: -1.126
local terms energy: -255.102788
where:
bonds (distance) C4'-P energy: -49.890
bonds (distance) P-C4' energy: -42.074
flat angles C4'-P-C4' energy: -52.871
flat angles P-C4'-P energy: -38.175
tors. eta vs tors. theta energy: -72.094
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: 5, replica: 5
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -843.470351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.470351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.436831 (E_RNA)
where:
Base-Base interactions energy: -597.524
where: short stacking energy: -242.944
Base-Backbone interact. energy: -0.653
local terms energy: -247.260102
where:
bonds (distance) C4'-P energy: -52.754
bonds (distance) P-C4' energy: -40.956
flat angles C4'-P-C4' energy: -47.605
flat angles P-C4'-P energy: -42.377
tors. eta vs tors. theta energy: -63.567
Dist. restrs. and SS energy: 1.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -835.254055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.254055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.778293 (E_RNA)
where:
Base-Base interactions energy: -580.398
where: short stacking energy: -248.768
Base-Backbone interact. energy: -0.112
local terms energy: -255.267467
where:
bonds (distance) C4'-P energy: -47.763
bonds (distance) P-C4' energy: -51.590
flat angles C4'-P-C4' energy: -48.732
flat angles P-C4'-P energy: -36.616
tors. eta vs tors. theta energy: -70.567
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -790.494105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.494105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.851681 (E_RNA)
where:
Base-Base interactions energy: -561.058
where: short stacking energy: -227.767
Base-Backbone interact. energy: -1.499
local terms energy: -231.294227
where:
bonds (distance) C4'-P energy: -34.265
bonds (distance) P-C4' energy: -41.184
flat angles C4'-P-C4' energy: -50.188
flat angles P-C4'-P energy: -26.756
tors. eta vs tors. theta energy: -78.901
Dist. restrs. and SS energy: 3.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -734.037884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.037884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.861840 (E_RNA)
where:
Base-Base interactions energy: -521.893
where: short stacking energy: -210.520
Base-Backbone interact. energy: 0.132
local terms energy: -213.100682
where:
bonds (distance) C4'-P energy: -45.006
bonds (distance) P-C4' energy: -45.151
flat angles C4'-P-C4' energy: -45.026
flat angles P-C4'-P energy: -31.123
tors. eta vs tors. theta energy: -46.795
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: 9, replica: 10
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -762.839983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.839983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.191981 (E_RNA)
where:
Base-Base interactions energy: -542.265
where: short stacking energy: -208.851
Base-Backbone interact. energy: -1.172
local terms energy: -223.755325
where:
bonds (distance) C4'-P energy: -37.866
bonds (distance) P-C4' energy: -45.613
flat angles C4'-P-C4' energy: -53.040
flat angles P-C4'-P energy: -34.930
tors. eta vs tors. theta energy: -52.306
Dist. restrs. and SS energy: 4.352 (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: 4
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -710.660767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.660767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.481287 (E_RNA)
where:
Base-Base interactions energy: -512.659
where: short stacking energy: -206.447
Base-Backbone interact. energy: -1.274
local terms energy: -202.547946
where:
bonds (distance) C4'-P energy: -44.844
bonds (distance) P-C4' energy: -41.363
flat angles C4'-P-C4' energy: -39.189
flat angles P-C4'-P energy: -21.578
tors. eta vs tors. theta energy: -55.573
Dist. restrs. and SS energy: 5.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -925.855520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.855520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.015577 (E_RNA)
where:
Base-Base interactions energy: -653.777
where: short stacking energy: -280.930
Base-Backbone interact. energy: -0.145
local terms energy: -273.093695
where:
bonds (distance) C4'-P energy: -51.030
bonds (distance) P-C4' energy: -47.217
flat angles C4'-P-C4' energy: -61.354
flat angles P-C4'-P energy: -35.124
tors. eta vs tors. theta energy: -78.370
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: 2, replica: 2
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -908.505808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.505808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.838574 (E_RNA)
where:
Base-Base interactions energy: -626.004
where: short stacking energy: -269.485
Base-Backbone interact. energy: -0.075
local terms energy: -282.760197
where:
bonds (distance) C4'-P energy: -57.608
bonds (distance) P-C4' energy: -54.766
flat angles C4'-P-C4' energy: -58.835
flat angles P-C4'-P energy: -37.947
tors. eta vs tors. theta energy: -73.604
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: 7
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -886.712510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.712510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.943771 (E_RNA)
where:
Base-Base interactions energy: -619.664
where: short stacking energy: -255.822
Base-Backbone interact. energy: -0.579
local terms energy: -266.700396
where:
bonds (distance) C4'-P energy: -50.460
bonds (distance) P-C4' energy: -51.314
flat angles C4'-P-C4' energy: -57.880
flat angles P-C4'-P energy: -35.757
tors. eta vs tors. theta energy: -71.290
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -876.363998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.363998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.706147 (E_RNA)
where:
Base-Base interactions energy: -609.209
where: short stacking energy: -264.193
Base-Backbone interact. energy: -0.422
local terms energy: -267.075657
where:
bonds (distance) C4'-P energy: -49.405
bonds (distance) P-C4' energy: -50.542
flat angles C4'-P-C4' energy: -52.798
flat angles P-C4'-P energy: -38.686
tors. eta vs tors. theta energy: -75.645
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: 5, replica: 5
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -862.669028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.669028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.026164 (E_RNA)
where:
Base-Base interactions energy: -610.857
where: short stacking energy: -258.433
Base-Backbone interact. energy: -0.268
local terms energy: -251.901351
where:
bonds (distance) C4'-P energy: -43.007
bonds (distance) P-C4' energy: -50.397
flat angles C4'-P-C4' energy: -52.067
flat angles P-C4'-P energy: -35.720
tors. eta vs tors. theta energy: -70.711
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: 6, replica: 1
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -819.882670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.882670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.866245 (E_RNA)
where:
Base-Base interactions energy: -575.890
where: short stacking energy: -241.911
Base-Backbone interact. energy: 1.038
local terms energy: -246.014104
where:
bonds (distance) C4'-P energy: -44.393
bonds (distance) P-C4' energy: -45.698
flat angles C4'-P-C4' energy: -55.286
flat angles P-C4'-P energy: -31.665
tors. eta vs tors. theta energy: -68.973
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: 7, replica: 9
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -793.474508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.474508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.125559 (E_RNA)
where:
Base-Base interactions energy: -575.836
where: short stacking energy: -238.755
Base-Backbone interact. energy: -0.339
local terms energy: -218.951236
where:
bonds (distance) C4'-P energy: -24.004
bonds (distance) P-C4' energy: -41.631
flat angles C4'-P-C4' energy: -52.640
flat angles P-C4'-P energy: -29.386
tors. eta vs tors. theta energy: -71.291
Dist. restrs. and SS energy: 1.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -754.692322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.692322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.507565 (E_RNA)
where:
Base-Base interactions energy: -533.619
where: short stacking energy: -219.645
Base-Backbone interact. energy: -0.690
local terms energy: -222.198665
where:
bonds (distance) C4'-P energy: -46.169
bonds (distance) P-C4' energy: -44.498
flat angles C4'-P-C4' energy: -47.553
flat angles P-C4'-P energy: -26.511
tors. eta vs tors. theta energy: -57.467
Dist. restrs. and SS energy: 1.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -725.696502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.696502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.146131 (E_RNA)
where:
Base-Base interactions energy: -490.421
where: short stacking energy: -199.053
Base-Backbone interact. energy: -1.189
local terms energy: -235.536282
where:
bonds (distance) C4'-P energy: -46.084
bonds (distance) P-C4' energy: -49.957
flat angles C4'-P-C4' energy: -50.962
flat angles P-C4'-P energy: -33.174
tors. eta vs tors. theta energy: -55.360
Dist. restrs. and SS energy: 1.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -654.209962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.209962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.186814 (E_RNA)
where:
Base-Base interactions energy: -467.654
where: short stacking energy: -171.937
Base-Backbone interact. energy: -0.261
local terms energy: -188.271210
where:
bonds (distance) C4'-P energy: -33.032
bonds (distance) P-C4' energy: -41.810
flat angles C4'-P-C4' energy: -41.073
flat angles P-C4'-P energy: -30.557
tors. eta vs tors. theta energy: -41.799
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: 1, replica: 8
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -909.332438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.332438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.590087 (E_RNA)
where:
Base-Base interactions energy: -643.124
where: short stacking energy: -266.190
Base-Backbone interact. energy: -1.223
local terms energy: -265.243400
where:
bonds (distance) C4'-P energy: -46.174
bonds (distance) P-C4' energy: -48.820
flat angles C4'-P-C4' energy: -54.922
flat angles P-C4'-P energy: -36.412
tors. eta vs tors. theta energy: -78.914
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -900.703214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.703214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.047084 (E_RNA)
where:
Base-Base interactions energy: -639.464
where: short stacking energy: -270.113
Base-Backbone interact. energy: 0.434
local terms energy: -262.017260
where:
bonds (distance) C4'-P energy: -42.080
bonds (distance) P-C4' energy: -55.523
flat angles C4'-P-C4' energy: -52.732
flat angles P-C4'-P energy: -34.571
tors. eta vs tors. theta energy: -77.111
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -873.799581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.799581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.302413 (E_RNA)
where:
Base-Base interactions energy: -625.448
where: short stacking energy: -256.715
Base-Backbone interact. energy: -0.182
local terms energy: -248.672607
where:
bonds (distance) C4'-P energy: -39.421
bonds (distance) P-C4' energy: -48.692
flat angles C4'-P-C4' energy: -52.520
flat angles P-C4'-P energy: -35.463
tors. eta vs tors. theta energy: -72.577
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -868.770029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.770029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.514707 (E_RNA)
where:
Base-Base interactions energy: -604.610
where: short stacking energy: -249.364
Base-Backbone interact. energy: 0.255
local terms energy: -265.159897
where:
bonds (distance) C4'-P energy: -49.633
bonds (distance) P-C4' energy: -49.985
flat angles C4'-P-C4' energy: -56.869
flat angles P-C4'-P energy: -33.190
tors. eta vs tors. theta energy: -75.483
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: 5, replica: 5
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -827.303794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.303794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.731860 (E_RNA)
where:
Base-Base interactions energy: -588.448
where: short stacking energy: -239.424
Base-Backbone interact. energy: -0.885
local terms energy: -239.399220
where:
bonds (distance) C4'-P energy: -33.739
bonds (distance) P-C4' energy: -46.324
flat angles C4'-P-C4' energy: -50.576
flat angles P-C4'-P energy: -36.559
tors. eta vs tors. theta energy: -72.202
Dist. restrs. and SS energy: 1.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -822.376281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.376281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.185590 (E_RNA)
where:
Base-Base interactions energy: -572.972
where: short stacking energy: -242.158
Base-Backbone interact. energy: 1.715
local terms energy: -251.928685
where:
bonds (distance) C4'-P energy: -45.157
bonds (distance) P-C4' energy: -44.766
flat angles C4'-P-C4' energy: -59.801
flat angles P-C4'-P energy: -32.101
tors. eta vs tors. theta energy: -70.103
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -819.459865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.459865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.132440 (E_RNA)
where:
Base-Base interactions energy: -569.235
where: short stacking energy: -243.850
Base-Backbone interact. energy: 0.790
local terms energy: -254.688283
where:
bonds (distance) C4'-P energy: -40.370
bonds (distance) P-C4' energy: -45.164
flat angles C4'-P-C4' energy: -54.358
flat angles P-C4'-P energy: -38.613
tors. eta vs tors. theta energy: -76.183
Dist. restrs. and SS energy: 3.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -743.034919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.034919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.025340 (E_RNA)
where:
Base-Base interactions energy: -530.750
where: short stacking energy: -223.475
Base-Backbone interact. energy: 6.272
local terms energy: -220.547268
where:
bonds (distance) C4'-P energy: -41.063
bonds (distance) P-C4' energy: -37.420
flat angles C4'-P-C4' energy: -51.434
flat angles P-C4'-P energy: -34.293
tors. eta vs tors. theta energy: -56.337
Dist. restrs. and SS energy: 1.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -704.740593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.740593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.456974 (E_RNA)
where:
Base-Base interactions energy: -507.404
where: short stacking energy: -190.998
Base-Backbone interact. energy: -1.034
local terms energy: -200.019138
where:
bonds (distance) C4'-P energy: -37.071
bonds (distance) P-C4' energy: -38.428
flat angles C4'-P-C4' energy: -42.537
flat angles P-C4'-P energy: -31.123
tors. eta vs tors. theta energy: -50.859
Dist. restrs. and SS energy: 3.716 (S_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: 116
Temperature: 1.350000
Total energy: -659.418880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.418880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.032080 (E_RNA)
where:
Base-Base interactions energy: -480.311
where: short stacking energy: -185.220
Base-Backbone interact. energy: 0.446
local terms energy: -182.167082
where:
bonds (distance) C4'-P energy: -35.465
bonds (distance) P-C4' energy: -32.112
flat angles C4'-P-C4' energy: -47.291
flat angles P-C4'-P energy: -20.248
tors. eta vs tors. theta energy: -47.051
Dist. restrs. and SS energy: 2.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -923.573184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.573184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.167610 (E_RNA)
where:
Base-Base interactions energy: -658.634
where: short stacking energy: -277.359
Base-Backbone interact. energy: -0.320
local terms energy: -265.214599
where:
bonds (distance) C4'-P energy: -46.409
bonds (distance) P-C4' energy: -44.829
flat angles C4'-P-C4' energy: -59.830
flat angles P-C4'-P energy: -41.469
tors. eta vs tors. theta energy: -72.677
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: 6
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -888.501747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.501747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.008058 (E_RNA)
where:
Base-Base interactions energy: -632.822
where: short stacking energy: -251.170
Base-Backbone interact. energy: -0.881
local terms energy: -255.305152
where:
bonds (distance) C4'-P energy: -49.245
bonds (distance) P-C4' energy: -44.079
flat angles C4'-P-C4' energy: -55.691
flat angles P-C4'-P energy: -38.424
tors. eta vs tors. theta energy: -67.866
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -901.222112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.222112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.579675 (E_RNA)
where:
Base-Base interactions energy: -627.460
where: short stacking energy: -251.512
Base-Backbone interact. energy: -1.294
local terms energy: -272.825452
where:
bonds (distance) C4'-P energy: -51.786
bonds (distance) P-C4' energy: -56.475
flat angles C4'-P-C4' energy: -53.784
flat angles P-C4'-P energy: -37.369
tors. eta vs tors. theta energy: -73.413
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -879.885131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.885131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.306759 (E_RNA)
where:
Base-Base interactions energy: -629.286
where: short stacking energy: -254.491
Base-Backbone interact. energy: -1.829
local terms energy: -249.191880
where:
bonds (distance) C4'-P energy: -42.667
bonds (distance) P-C4' energy: -49.529
flat angles C4'-P-C4' energy: -48.386
flat angles P-C4'-P energy: -39.557
tors. eta vs tors. theta energy: -69.053
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -824.963093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.963093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.533694 (E_RNA)
where:
Base-Base interactions energy: -581.493
where: short stacking energy: -220.939
Base-Backbone interact. energy: 2.788
local terms energy: -246.829336
where:
bonds (distance) C4'-P energy: -41.161
bonds (distance) P-C4' energy: -49.736
flat angles C4'-P-C4' energy: -54.695
flat angles P-C4'-P energy: -33.527
tors. eta vs tors. theta energy: -67.711
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -805.755831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.755831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.450129 (E_RNA)
where:
Base-Base interactions energy: -568.828
where: short stacking energy: -230.611
Base-Backbone interact. energy: 0.215
local terms energy: -237.837242
where:
bonds (distance) C4'-P energy: -45.275
bonds (distance) P-C4' energy: -49.232
flat angles C4'-P-C4' energy: -51.280
flat angles P-C4'-P energy: -32.554
tors. eta vs tors. theta energy: -59.497
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: 7, replica: 1
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -792.889846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.889846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.179618 (E_RNA)
where:
Base-Base interactions energy: -553.074
where: short stacking energy: -218.562
Base-Backbone interact. energy: 1.352
local terms energy: -242.456773
where:
bonds (distance) C4'-P energy: -42.091
bonds (distance) P-C4' energy: -38.334
flat angles C4'-P-C4' energy: -50.140
flat angles P-C4'-P energy: -36.529
tors. eta vs tors. theta energy: -75.363
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: 8, replica: 10
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -761.385776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.385776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.029171 (E_RNA)
where:
Base-Base interactions energy: -547.224
where: short stacking energy: -219.985
Base-Backbone interact. energy: -0.803
local terms energy: -214.002893
where:
bonds (distance) C4'-P energy: -49.284
bonds (distance) P-C4' energy: -34.766
flat angles C4'-P-C4' energy: -43.661
flat angles P-C4'-P energy: -29.019
tors. eta vs tors. theta energy: -57.273
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: 9, replica: 3
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -715.001497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.001497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.575565 (E_RNA)
where:
Base-Base interactions energy: -485.018
where: short stacking energy: -198.588
Base-Backbone interact. energy: -0.761
local terms energy: -230.797013
where:
bonds (distance) C4'-P energy: -46.919
bonds (distance) P-C4' energy: -45.169
flat angles C4'-P-C4' energy: -49.808
flat angles P-C4'-P energy: -31.601
tors. eta vs tors. theta energy: -57.299
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: 10, replica: 4
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -671.101139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.101139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.538124 (E_RNA)
where:
Base-Base interactions energy: -479.771
where: short stacking energy: -173.233
Base-Backbone interact. energy: 0.915
local terms energy: -193.682658
where:
bonds (distance) C4'-P energy: -36.992
bonds (distance) P-C4' energy: -37.985
flat angles C4'-P-C4' energy: -48.748
flat angles P-C4'-P energy: -32.549
tors. eta vs tors. theta energy: -37.409
Dist. restrs. and SS energy: 1.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -913.307266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.307266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.917436 (E_RNA)
where:
Base-Base interactions energy: -637.831
where: short stacking energy: -268.157
Base-Backbone interact. energy: -0.538
local terms energy: -275.548957
where:
bonds (distance) C4'-P energy: -50.788
bonds (distance) P-C4' energy: -54.188
flat angles C4'-P-C4' energy: -56.069
flat angles P-C4'-P energy: -36.590
tors. eta vs tors. theta energy: -77.914
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: 2, replica: 6
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -915.518221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.518221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.080132 (E_RNA)
where:
Base-Base interactions energy: -642.416
where: short stacking energy: -259.214
Base-Backbone interact. energy: -1.364
local terms energy: -272.299965
where:
bonds (distance) C4'-P energy: -45.867
bonds (distance) P-C4' energy: -52.789
flat angles C4'-P-C4' energy: -58.902
flat angles P-C4'-P energy: -43.660
tors. eta vs tors. theta energy: -71.081
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: 118
Temperature: 1.000000
Total energy: -892.899023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.899023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.875100 (E_RNA)
where:
Base-Base interactions energy: -635.104
where: short stacking energy: -263.517
Base-Backbone interact. energy: 1.070
local terms energy: -259.841894
where:
bonds (distance) C4'-P energy: -48.025
bonds (distance) P-C4' energy: -41.787
flat angles C4'-P-C4' energy: -49.650
flat angles P-C4'-P energy: -48.084
tors. eta vs tors. theta energy: -72.296
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: 4, replica: 5
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -881.422953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.422953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.261660 (E_RNA)
where:
Base-Base interactions energy: -609.450
where: short stacking energy: -254.481
Base-Backbone interact. energy: -0.350
local terms energy: -272.461499
where:
bonds (distance) C4'-P energy: -52.411
bonds (distance) P-C4' energy: -48.724
flat angles C4'-P-C4' energy: -61.997
flat angles P-C4'-P energy: -40.181
tors. eta vs tors. theta energy: -69.148
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: 5, replica: 9
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -831.720994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.720994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.658103 (E_RNA)
where:
Base-Base interactions energy: -589.497
where: short stacking energy: -243.090
Base-Backbone interact. energy: 1.006
local terms energy: -244.167036
where:
bonds (distance) C4'-P energy: -44.951
bonds (distance) P-C4' energy: -53.995
flat angles C4'-P-C4' energy: -49.213
flat angles P-C4'-P energy: -34.975
tors. eta vs tors. theta energy: -61.034
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: 6, replica: 7
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -791.858991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.858991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.089174 (E_RNA)
where:
Base-Base interactions energy: -562.898
where: short stacking energy: -232.263
Base-Backbone interact. energy: -1.105
local terms energy: -228.086786
where:
bonds (distance) C4'-P energy: -43.888
bonds (distance) P-C4' energy: -40.439
flat angles C4'-P-C4' energy: -42.814
flat angles P-C4'-P energy: -41.853
tors. eta vs tors. theta energy: -59.092
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 118
Temperature: 1.200000
Total energy: -829.146867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.146867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.528860 (E_RNA)
where:
Base-Base interactions energy: -570.048
where: short stacking energy: -227.305
Base-Backbone interact. energy: 0.857
local terms energy: -260.338247
where:
bonds (distance) C4'-P energy: -50.698
bonds (distance) P-C4' energy: -50.958
flat angles C4'-P-C4' energy: -50.767
flat angles P-C4'-P energy: -31.959
tors. eta vs tors. theta energy: -75.956
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -719.465264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.465264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.471772 (E_RNA)
where:
Base-Base interactions energy: -518.090
where: short stacking energy: -211.345
Base-Backbone interact. energy: -0.821
local terms energy: -202.560562
where:
bonds (distance) C4'-P energy: -37.179
bonds (distance) P-C4' energy: -34.799
flat angles C4'-P-C4' energy: -51.069
flat angles P-C4'-P energy: -19.660
tors. eta vs tors. theta energy: -59.853
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: 9, replica: 3
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -701.734000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.734000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.684732 (E_RNA)
where:
Base-Base interactions energy: -498.848
where: short stacking energy: -190.960
Base-Backbone interact. energy: -0.869
local terms energy: -203.968214
where:
bonds (distance) C4'-P energy: -28.032
bonds (distance) P-C4' energy: -36.725
flat angles C4'-P-C4' energy: -50.996
flat angles P-C4'-P energy: -37.069
tors. eta vs tors. theta energy: -51.147
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: 10, replica: 4
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -706.142500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.142500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.022034 (E_RNA)
where:
Base-Base interactions energy: -503.596
where: short stacking energy: -197.230
Base-Backbone interact. energy: 0.049
local terms energy: -203.474550
where:
bonds (distance) C4'-P energy: -47.352
bonds (distance) P-C4' energy: -39.647
flat angles C4'-P-C4' energy: -50.038
flat angles P-C4'-P energy: -18.031
tors. eta vs tors. theta energy: -48.407
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: 1, replica: 8
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -932.643353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.643353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.101955 (E_RNA)
where:
Base-Base interactions energy: -648.589
where: short stacking energy: -284.928
Base-Backbone interact. energy: -0.370
local terms energy: -285.142238
where:
bonds (distance) C4'-P energy: -55.522
bonds (distance) P-C4' energy: -52.455
flat angles C4'-P-C4' energy: -52.678
flat angles P-C4'-P energy: -43.393
tors. eta vs tors. theta energy: -81.094
Dist. restrs. and SS energy: 1.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -896.173842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.173842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.605470 (E_RNA)
where:
Base-Base interactions energy: -641.490
where: short stacking energy: -256.378
Base-Backbone interact. energy: 0.093
local terms energy: -255.208373
where:
bonds (distance) C4'-P energy: -50.177
bonds (distance) P-C4' energy: -45.604
flat angles C4'-P-C4' energy: -52.586
flat angles P-C4'-P energy: -37.640
tors. eta vs tors. theta energy: -69.201
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -881.670544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.670544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.160080 (E_RNA)
where:
Base-Base interactions energy: -622.378
where: short stacking energy: -261.797
Base-Backbone interact. energy: -0.420
local terms energy: -259.361206
where:
bonds (distance) C4'-P energy: -49.886
bonds (distance) P-C4' energy: -49.531
flat angles C4'-P-C4' energy: -51.518
flat angles P-C4'-P energy: -34.378
tors. eta vs tors. theta energy: -74.049
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: 5
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -866.569850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.569850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.207207 (E_RNA)
where:
Base-Base interactions energy: -591.175
where: short stacking energy: -234.817
Base-Backbone interact. energy: -0.366
local terms energy: -275.666629
where:
bonds (distance) C4'-P energy: -55.543
bonds (distance) P-C4' energy: -55.919
flat angles C4'-P-C4' energy: -50.252
flat angles P-C4'-P energy: -46.113
tors. eta vs tors. theta energy: -67.840
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -824.765527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.765527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.797559 (E_RNA)
where:
Base-Base interactions energy: -598.001
where: short stacking energy: -245.608
Base-Backbone interact. energy: -0.632
local terms energy: -230.165003
where:
bonds (distance) C4'-P energy: -41.084
bonds (distance) P-C4' energy: -36.947
flat angles C4'-P-C4' energy: -55.253
flat angles P-C4'-P energy: -32.217
tors. eta vs tors. theta energy: -64.663
Dist. restrs. and SS energy: 4.032 (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: 1
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -800.112308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.112308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.347749 (E_RNA)
where:
Base-Base interactions energy: -565.240
where: short stacking energy: -250.850
Base-Backbone interact. energy: -0.720
local terms energy: -235.387554
where:
bonds (distance) C4'-P energy: -36.387
bonds (distance) P-C4' energy: -50.146
flat angles C4'-P-C4' energy: -49.858
flat angles P-C4'-P energy: -32.586
tors. eta vs tors. theta energy: -66.411
Dist. restrs. and SS energy: 1.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -792.556512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.556512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.219925 (E_RNA)
where:
Base-Base interactions energy: -559.499
where: short stacking energy: -236.339
Base-Backbone interact. energy: -0.479
local terms energy: -234.241922
where:
bonds (distance) C4'-P energy: -32.031
bonds (distance) P-C4' energy: -48.955
flat angles C4'-P-C4' energy: -52.224
flat angles P-C4'-P energy: -30.993
tors. eta vs tors. theta energy: -70.040
Dist. restrs. and SS energy: 1.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -714.204154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.204154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.913927 (E_RNA)
where:
Base-Base interactions energy: -516.968
where: short stacking energy: -206.059
Base-Backbone interact. energy: 0.014
local terms energy: -198.960537
where:
bonds (distance) C4'-P energy: -31.454
bonds (distance) P-C4' energy: -40.429
flat angles C4'-P-C4' energy: -42.809
flat angles P-C4'-P energy: -31.221
tors. eta vs tors. theta energy: -53.047
Dist. restrs. and SS energy: 1.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -710.841479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.841479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.883994 (E_RNA)
where:
Base-Base interactions energy: -512.304
where: short stacking energy: -211.775
Base-Backbone interact. energy: -0.184
local terms energy: -199.395945
where:
bonds (distance) C4'-P energy: -38.977
bonds (distance) P-C4' energy: -30.984
flat angles C4'-P-C4' energy: -45.172
flat angles P-C4'-P energy: -23.032
tors. eta vs tors. theta energy: -61.231
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: 4
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -680.144947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.144947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.137965 (E_RNA)
where:
Base-Base interactions energy: -502.114
where: short stacking energy: -186.240
Base-Backbone interact. energy: -2.936
local terms energy: -177.087396
where:
bonds (distance) C4'-P energy: -26.488
bonds (distance) P-C4' energy: -42.892
flat angles C4'-P-C4' energy: -40.906
flat angles P-C4'-P energy: -25.519
tors. eta vs tors. theta energy: -41.283
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: 1, replica: 8
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -943.399727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.399727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.537873 (E_RNA)
where:
Base-Base interactions energy: -663.633
where: short stacking energy: -277.476
Base-Backbone interact. energy: -1.566
local terms energy: -279.339353
where:
bonds (distance) C4'-P energy: -48.090
bonds (distance) P-C4' energy: -51.178
flat angles C4'-P-C4' energy: -61.998
flat angles P-C4'-P energy: -37.925
tors. eta vs tors. theta energy: -80.148
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: 2, replica: 2
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -915.070499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.070499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.900202 (E_RNA)
where:
Base-Base interactions energy: -643.456
where: short stacking energy: -268.763
Base-Backbone interact. energy: -1.104
local terms energy: -271.340112
where:
bonds (distance) C4'-P energy: -54.479
bonds (distance) P-C4' energy: -49.369
flat angles C4'-P-C4' energy: -59.212
flat angles P-C4'-P energy: -39.571
tors. eta vs tors. theta energy: -68.709
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: 6
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -858.444432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.444432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.092568 (E_RNA)
where:
Base-Base interactions energy: -596.979
where: short stacking energy: -249.836
Base-Backbone interact. energy: -0.905
local terms energy: -261.207768
where:
bonds (distance) C4'-P energy: -51.422
bonds (distance) P-C4' energy: -56.836
flat angles C4'-P-C4' energy: -50.816
flat angles P-C4'-P energy: -32.527
tors. eta vs tors. theta energy: -69.606
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: 4, replica: 5
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -867.779656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.779656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.523180 (E_RNA)
where:
Base-Base interactions energy: -599.909
where: short stacking energy: -242.136
Base-Backbone interact. energy: -1.116
local terms energy: -267.497452
where:
bonds (distance) C4'-P energy: -39.929
bonds (distance) P-C4' energy: -49.398
flat angles C4'-P-C4' energy: -57.752
flat angles P-C4'-P energy: -43.558
tors. eta vs tors. theta energy: -76.860
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: 120
Temperature: 1.100000
Total energy: -838.424982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.424982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.240059 (E_RNA)
where:
Base-Base interactions energy: -584.358
where: short stacking energy: -230.256
Base-Backbone interact. energy: -1.061
local terms energy: -253.821594
where:
bonds (distance) C4'-P energy: -42.365
bonds (distance) P-C4' energy: -54.742
flat angles C4'-P-C4' energy: -49.221
flat angles P-C4'-P energy: -40.393
tors. eta vs tors. theta energy: -67.101
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: 1
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -837.847111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.847111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.332864 (E_RNA)
where:
Base-Base interactions energy: -586.540
where: short stacking energy: -247.610
Base-Backbone interact. energy: -0.721
local terms energy: -251.072052
where:
bonds (distance) C4'-P energy: -44.600
bonds (distance) P-C4' energy: -44.100
flat angles C4'-P-C4' energy: -57.741
flat angles P-C4'-P energy: -31.259
tors. eta vs tors. theta energy: -73.372
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -783.333037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.333037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.455264 (E_RNA)
where:
Base-Base interactions energy: -555.165
where: short stacking energy: -211.513
Base-Backbone interact. energy: -0.935
local terms energy: -231.354835
where:
bonds (distance) C4'-P energy: -46.476
bonds (distance) P-C4' energy: -46.186
flat angles C4'-P-C4' energy: -45.917
flat angles P-C4'-P energy: -32.093
tors. eta vs tors. theta energy: -60.684
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: 8, replica: 10
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -742.620023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.620023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.906074 (E_RNA)
where:
Base-Base interactions energy: -516.130
where: short stacking energy: -203.964
Base-Backbone interact. energy: -2.387
local terms energy: -226.389146
where:
bonds (distance) C4'-P energy: -46.829
bonds (distance) P-C4' energy: -41.800
flat angles C4'-P-C4' energy: -47.817
flat angles P-C4'-P energy: -42.636
tors. eta vs tors. theta energy: -47.308
Dist. restrs. and SS energy: 2.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -755.289972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.289972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.984041 (E_RNA)
where:
Base-Base interactions energy: -526.791
where: short stacking energy: -209.937
Base-Backbone interact. energy: -0.531
local terms energy: -228.662843
where:
bonds (distance) C4'-P energy: -45.270
bonds (distance) P-C4' energy: -43.976
flat angles C4'-P-C4' energy: -50.796
flat angles P-C4'-P energy: -30.745
tors. eta vs tors. theta energy: -57.876
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: 10, replica: 4
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -707.976239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.976239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.163086 (E_RNA)
where:
Base-Base interactions energy: -490.943
where: short stacking energy: -187.038
Base-Backbone interact. energy: -1.161
local terms energy: -217.058751
where:
bonds (distance) C4'-P energy: -38.612
bonds (distance) P-C4' energy: -45.775
flat angles C4'-P-C4' energy: -49.036
flat angles P-C4'-P energy: -28.416
tors. eta vs tors. theta energy: -55.220
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: 1, replica: 8
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -919.349835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.349835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.972271 (E_RNA)
where:
Base-Base interactions energy: -634.242
where: short stacking energy: -270.853
Base-Backbone interact. energy: -0.138
local terms energy: -285.592321
where:
bonds (distance) C4'-P energy: -50.965
bonds (distance) P-C4' energy: -48.301
flat angles C4'-P-C4' energy: -61.612
flat angles P-C4'-P energy: -40.249
tors. eta vs tors. theta energy: -84.465
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: 2, replica: 2
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -895.672052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.672052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.171202 (E_RNA)
where:
Base-Base interactions energy: -631.398
where: short stacking energy: -256.198
Base-Backbone interact. energy: -0.904
local terms energy: -263.869614
where:
bonds (distance) C4'-P energy: -42.638
bonds (distance) P-C4' energy: -49.590
flat angles C4'-P-C4' energy: -59.226
flat angles P-C4'-P energy: -39.432
tors. eta vs tors. theta energy: -72.984
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: 6
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -897.119204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.119204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.092163 (E_RNA)
where:
Base-Base interactions energy: -623.220
where: short stacking energy: -264.852
Base-Backbone interact. energy: -1.000
local terms energy: -273.871669
where:
bonds (distance) C4'-P energy: -51.333
bonds (distance) P-C4' energy: -49.745
flat angles C4'-P-C4' energy: -51.206
flat angles P-C4'-P energy: -40.168
tors. eta vs tors. theta energy: -81.420
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: 4, replica: 5
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -881.133774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.133774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.868832 (E_RNA)
where:
Base-Base interactions energy: -621.363
where: short stacking energy: -273.884
Base-Backbone interact. energy: 0.454
local terms energy: -261.960364
where:
bonds (distance) C4'-P energy: -36.962
bonds (distance) P-C4' energy: -48.669
flat angles C4'-P-C4' energy: -60.516
flat angles P-C4'-P energy: -39.167
tors. eta vs tors. theta energy: -76.647
Dist. restrs. and SS energy: 1.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -846.889318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.889318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.488673 (E_RNA)
where:
Base-Base interactions energy: -585.930
where: short stacking energy: -248.694
Base-Backbone interact. energy: -0.086
local terms energy: -261.472462
where:
bonds (distance) C4'-P energy: -46.790
bonds (distance) P-C4' energy: -51.420
flat angles C4'-P-C4' energy: -58.450
flat angles P-C4'-P energy: -29.217
tors. eta vs tors. theta energy: -75.595
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: 6, replica: 7
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -808.370909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.370909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.665552 (E_RNA)
where:
Base-Base interactions energy: -561.777
where: short stacking energy: -223.502
Base-Backbone interact. energy: 0.338
local terms energy: -247.226227
where:
bonds (distance) C4'-P energy: -43.867
bonds (distance) P-C4' energy: -48.045
flat angles C4'-P-C4' energy: -48.641
flat angles P-C4'-P energy: -37.178
tors. eta vs tors. theta energy: -69.495
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -779.058714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.058714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.703724 (E_RNA)
where:
Base-Base interactions energy: -549.515
where: short stacking energy: -222.499
Base-Backbone interact. energy: -0.493
local terms energy: -229.696001
where:
bonds (distance) C4'-P energy: -49.514
bonds (distance) P-C4' energy: -36.679
flat angles C4'-P-C4' energy: -49.756
flat angles P-C4'-P energy: -36.116
tors. eta vs tors. theta energy: -57.631
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: 8, replica: 10
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -808.904262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.904262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.033976 (E_RNA)
where:
Base-Base interactions energy: -565.694
where: short stacking energy: -240.302
Base-Backbone interact. energy: -0.080
local terms energy: -244.260066
where:
bonds (distance) C4'-P energy: -42.441
bonds (distance) P-C4' energy: -45.750
flat angles C4'-P-C4' energy: -53.165
flat angles P-C4'-P energy: -34.709
tors. eta vs tors. theta energy: -68.195
Dist. restrs. and SS energy: 1.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -689.745224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.745224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.756456 (E_RNA)
where:
Base-Base interactions energy: -475.027
where: short stacking energy: -188.346
Base-Backbone interact. energy: 5.494
local terms energy: -223.223476
where:
bonds (distance) C4'-P energy: -41.753
bonds (distance) P-C4' energy: -54.326
flat angles C4'-P-C4' energy: -47.514
flat angles P-C4'-P energy: -31.955
tors. eta vs tors. theta energy: -47.677
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: 10, replica: 4
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -728.140286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.140286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.866129 (E_RNA)
where:
Base-Base interactions energy: -505.925
where: short stacking energy: -200.517
Base-Backbone interact. energy: -0.852
local terms energy: -222.088938
where:
bonds (distance) C4'-P energy: -43.878
bonds (distance) P-C4' energy: -42.579
flat angles C4'-P-C4' energy: -50.339
flat angles P-C4'-P energy: -33.515
tors. eta vs tors. theta energy: -51.778
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: 1, replica: 8
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -913.750477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.750477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.575517 (E_RNA)
where:
Base-Base interactions energy: -652.129
where: short stacking energy: -277.749
Base-Backbone interact. energy: -0.424
local terms energy: -262.022684
where:
bonds (distance) C4'-P energy: -48.960
bonds (distance) P-C4' energy: -51.272
flat angles C4'-P-C4' energy: -52.392
flat angles P-C4'-P energy: -32.512
tors. eta vs tors. theta energy: -76.887
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: 2
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -906.391512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.391512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.536826 (E_RNA)
where:
Base-Base interactions energy: -640.664
where: short stacking energy: -274.161
Base-Backbone interact. energy: -0.089
local terms energy: -265.783530
where:
bonds (distance) C4'-P energy: -48.336
bonds (distance) P-C4' energy: -49.722
flat angles C4'-P-C4' energy: -55.678
flat angles P-C4'-P energy: -34.662
tors. eta vs tors. theta energy: -77.386
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -897.223466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.223466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.197497 (E_RNA)
where:
Base-Base interactions energy: -621.942
where: short stacking energy: -262.634
Base-Backbone interact. energy: -0.678
local terms energy: -275.577299
where:
bonds (distance) C4'-P energy: -43.444
bonds (distance) P-C4' energy: -48.451
flat angles C4'-P-C4' energy: -64.318
flat angles P-C4'-P energy: -38.533
tors. eta vs tors. theta energy: -80.832
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: 122
Temperature: 1.050000
Total energy: -867.171855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.171855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.270037 (E_RNA)
where:
Base-Base interactions energy: -625.164
where: short stacking energy: -259.355
Base-Backbone interact. energy: -1.026
local terms energy: -241.080028
where:
bonds (distance) C4'-P energy: -43.314
bonds (distance) P-C4' energy: -45.202
flat angles C4'-P-C4' energy: -49.855
flat angles P-C4'-P energy: -32.366
tors. eta vs tors. theta energy: -70.342
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -838.316188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.316188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.783578 (E_RNA)
where:
Base-Base interactions energy: -580.059
where: short stacking energy: -255.086
Base-Backbone interact. energy: 0.225
local terms energy: -259.949286
where:
bonds (distance) C4'-P energy: -52.467
bonds (distance) P-C4' energy: -49.925
flat angles C4'-P-C4' energy: -48.071
flat angles P-C4'-P energy: -36.887
tors. eta vs tors. theta energy: -72.600
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: 122
Temperature: 1.150000
Total energy: -804.805740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.805740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.988231 (E_RNA)
where:
Base-Base interactions energy: -568.470
where: short stacking energy: -224.717
Base-Backbone interact. energy: -0.736
local terms energy: -236.782359
where:
bonds (distance) C4'-P energy: -45.015
bonds (distance) P-C4' energy: -54.025
flat angles C4'-P-C4' energy: -55.762
flat angles P-C4'-P energy: -19.534
tors. eta vs tors. theta energy: -62.445
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: 7, replica: 10
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -775.091707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.091707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.895894 (E_RNA)
where:
Base-Base interactions energy: -544.311
where: short stacking energy: -218.080
Base-Backbone interact. energy: 0.518
local terms energy: -232.102406
where:
bonds (distance) C4'-P energy: -39.055
bonds (distance) P-C4' energy: -52.292
flat angles C4'-P-C4' energy: -49.117
flat angles P-C4'-P energy: -36.479
tors. eta vs tors. theta energy: -55.159
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: 8, replica: 1
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -790.445830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.445830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.484460 (E_RNA)
where:
Base-Base interactions energy: -558.774
where: short stacking energy: -234.607
Base-Backbone interact. energy: 1.745
local terms energy: -234.455561
where:
bonds (distance) C4'-P energy: -30.681
bonds (distance) P-C4' energy: -48.982
flat angles C4'-P-C4' energy: -53.553
flat angles P-C4'-P energy: -26.805
tors. eta vs tors. theta energy: -74.434
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: 9, replica: 3
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -692.335595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.335595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.427229 (E_RNA)
where:
Base-Base interactions energy: -474.407
where: short stacking energy: -200.462
Base-Backbone interact. energy: 6.475
local terms energy: -226.495443
where:
bonds (distance) C4'-P energy: -45.829
bonds (distance) P-C4' energy: -47.628
flat angles C4'-P-C4' energy: -47.063
flat angles P-C4'-P energy: -35.175
tors. eta vs tors. theta energy: -50.800
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: 10, replica: 4
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -724.887471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.887471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.879513 (E_RNA)
where:
Base-Base interactions energy: -517.684
where: short stacking energy: -205.954
Base-Backbone interact. energy: -1.001
local terms energy: -208.194270
where:
bonds (distance) C4'-P energy: -42.081
bonds (distance) P-C4' energy: -45.361
flat angles C4'-P-C4' energy: -34.233
flat angles P-C4'-P energy: -23.728
tors. eta vs tors. theta energy: -62.792
Dist. restrs. and SS energy: 1.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -911.055233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.055233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.187424 (E_RNA)
where:
Base-Base interactions energy: -642.340
where: short stacking energy: -270.921
Base-Backbone interact. energy: -0.307
local terms energy: -268.540319
where:
bonds (distance) C4'-P energy: -59.312
bonds (distance) P-C4' energy: -45.634
flat angles C4'-P-C4' energy: -56.684
flat angles P-C4'-P energy: -33.889
tors. eta vs tors. theta energy: -73.021
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -913.352927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.352927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.006253 (E_RNA)
where:
Base-Base interactions energy: -649.950
where: short stacking energy: -277.906
Base-Backbone interact. energy: -0.133
local terms energy: -263.922977
where:
bonds (distance) C4'-P energy: -44.311
bonds (distance) P-C4' energy: -50.162
flat angles C4'-P-C4' energy: -56.243
flat angles P-C4'-P energy: -41.107
tors. eta vs tors. theta energy: -72.101
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: 3, replica: 2
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -890.741990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.741990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.283976 (E_RNA)
where:
Base-Base interactions energy: -619.974
where: short stacking energy: -264.099
Base-Backbone interact. energy: -0.290
local terms energy: -271.019807
where:
bonds (distance) C4'-P energy: -47.994
bonds (distance) P-C4' energy: -54.269
flat angles C4'-P-C4' energy: -56.201
flat angles P-C4'-P energy: -38.813
tors. eta vs tors. theta energy: -73.743
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: 123
Temperature: 1.050000
Total energy: -871.037048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.037048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.704203 (E_RNA)
where:
Base-Base interactions energy: -605.007
where: short stacking energy: -260.387
Base-Backbone interact. energy: -2.212
local terms energy: -264.485748
where:
bonds (distance) C4'-P energy: -52.478
bonds (distance) P-C4' energy: -52.260
flat angles C4'-P-C4' energy: -55.950
flat angles P-C4'-P energy: -35.706
tors. eta vs tors. theta energy: -68.092
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: 5, replica: 9
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -844.896694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.896694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.002099 (E_RNA)
where:
Base-Base interactions energy: -596.544
where: short stacking energy: -241.473
Base-Backbone interact. energy: -0.933
local terms energy: -248.525450
where:
bonds (distance) C4'-P energy: -47.720
bonds (distance) P-C4' energy: -40.842
flat angles C4'-P-C4' energy: -51.933
flat angles P-C4'-P energy: -42.089
tors. eta vs tors. theta energy: -65.942
Dist. restrs. and SS energy: 1.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -814.290590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.290590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.941306 (E_RNA)
where:
Base-Base interactions energy: -582.964
where: short stacking energy: -230.226
Base-Backbone interact. energy: 3.772
local terms energy: -237.749663
where:
bonds (distance) C4'-P energy: -46.755
bonds (distance) P-C4' energy: -45.967
flat angles C4'-P-C4' energy: -46.964
flat angles P-C4'-P energy: -31.826
tors. eta vs tors. theta energy: -66.238
Dist. restrs. and SS energy: 2.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -812.371364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.371364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.908076 (E_RNA)
where:
Base-Base interactions energy: -567.337
where: short stacking energy: -228.573
Base-Backbone interact. energy: -0.061
local terms energy: -245.509586
where:
bonds (distance) C4'-P energy: -37.493
bonds (distance) P-C4' energy: -51.122
flat angles C4'-P-C4' energy: -56.046
flat angles P-C4'-P energy: -27.247
tors. eta vs tors. theta energy: -73.602
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -771.930642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.930642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.638887 (E_RNA)
where:
Base-Base interactions energy: -529.727
where: short stacking energy: -219.694
Base-Backbone interact. energy: 0.085
local terms energy: -242.996975
where:
bonds (distance) C4'-P energy: -47.162
bonds (distance) P-C4' energy: -43.059
flat angles C4'-P-C4' energy: -49.824
flat angles P-C4'-P energy: -34.146
tors. eta vs tors. theta energy: -68.806
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -695.338572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.338572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.986562 (E_RNA)
where:
Base-Base interactions energy: -506.972
where: short stacking energy: -194.733
Base-Backbone interact. energy: -1.471
local terms energy: -187.544151
where:
bonds (distance) C4'-P energy: -29.876
bonds (distance) P-C4' energy: -41.139
flat angles C4'-P-C4' energy: -39.822
flat angles P-C4'-P energy: -24.334
tors. eta vs tors. theta energy: -52.373
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: 10, replica: 4
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -694.847029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.847029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.959170 (E_RNA)
where:
Base-Base interactions energy: -484.741
where: short stacking energy: -186.036
Base-Backbone interact. energy: -1.148
local terms energy: -212.069709
where:
bonds (distance) C4'-P energy: -33.988
bonds (distance) P-C4' energy: -50.583
flat angles C4'-P-C4' energy: -50.226
flat angles P-C4'-P energy: -25.705
tors. eta vs tors. theta energy: -51.568
Dist. restrs. and SS energy: 3.112 (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: 124
Temperature: 0.900000
Total energy: -935.312760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.312760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.545458 (E_RNA)
where:
Base-Base interactions energy: -651.853
where: short stacking energy: -266.942
Base-Backbone interact. energy: -0.561
local terms energy: -283.131522
where:
bonds (distance) C4'-P energy: -51.738
bonds (distance) P-C4' energy: -57.856
flat angles C4'-P-C4' energy: -54.901
flat angles P-C4'-P energy: -45.254
tors. eta vs tors. theta energy: -73.383
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -907.346546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.346546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.787918 (E_RNA)
where:
Base-Base interactions energy: -653.917
where: short stacking energy: -270.013
Base-Backbone interact. energy: -0.713
local terms energy: -253.157381
where:
bonds (distance) C4'-P energy: -37.770
bonds (distance) P-C4' energy: -51.434
flat angles C4'-P-C4' energy: -59.320
flat angles P-C4'-P energy: -28.788
tors. eta vs tors. theta energy: -75.844
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -875.786987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.786987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.126968 (E_RNA)
where:
Base-Base interactions energy: -612.142
where: short stacking energy: -256.653
Base-Backbone interact. energy: -0.148
local terms energy: -263.836882
where:
bonds (distance) C4'-P energy: -41.932
bonds (distance) P-C4' energy: -46.739
flat angles C4'-P-C4' energy: -61.071
flat angles P-C4'-P energy: -39.192
tors. eta vs tors. theta energy: -74.902
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -886.649192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.649192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.680029 (E_RNA)
where:
Base-Base interactions energy: -617.677
where: short stacking energy: -256.516
Base-Backbone interact. energy: -1.585
local terms energy: -268.418298
where:
bonds (distance) C4'-P energy: -43.880
bonds (distance) P-C4' energy: -56.194
flat angles C4'-P-C4' energy: -51.980
flat angles P-C4'-P energy: -44.976
tors. eta vs tors. theta energy: -71.388
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: 5, replica: 10
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -830.904678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.904678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.506301 (E_RNA)
where:
Base-Base interactions energy: -578.589
where: short stacking energy: -240.154
Base-Backbone interact. energy: -1.548
local terms energy: -251.369573
where:
bonds (distance) C4'-P energy: -46.322
bonds (distance) P-C4' energy: -47.680
flat angles C4'-P-C4' energy: -52.656
flat angles P-C4'-P energy: -41.488
tors. eta vs tors. theta energy: -63.224
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -795.944502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.944502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.061996 (E_RNA)
where:
Base-Base interactions energy: -554.902
where: short stacking energy: -231.830
Base-Backbone interact. energy: -0.016
local terms energy: -242.143916
where:
bonds (distance) C4'-P energy: -50.858
bonds (distance) P-C4' energy: -46.594
flat angles C4'-P-C4' energy: -51.167
flat angles P-C4'-P energy: -24.631
tors. eta vs tors. theta energy: -68.893
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: 7, replica: 7
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -793.329265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.329265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.830653 (E_RNA)
where:
Base-Base interactions energy: -569.082
where: short stacking energy: -235.700
Base-Backbone interact. energy: -0.265
local terms energy: -225.483213
where:
bonds (distance) C4'-P energy: -40.845
bonds (distance) P-C4' energy: -43.760
flat angles C4'-P-C4' energy: -43.137
flat angles P-C4'-P energy: -32.627
tors. eta vs tors. theta energy: -65.114
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: 8, replica: 1
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -750.697184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.697184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.688739 (E_RNA)
where:
Base-Base interactions energy: -539.791
where: short stacking energy: -221.682
Base-Backbone interact. energy: -0.455
local terms energy: -211.443375
where:
bonds (distance) C4'-P energy: -42.093
bonds (distance) P-C4' energy: -40.352
flat angles C4'-P-C4' energy: -40.577
flat angles P-C4'-P energy: -29.102
tors. eta vs tors. theta energy: -59.319
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: 9, replica: 3
=====================================
Write number: 124
Temperature: 1.300000
Total energy: -685.223772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.223772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.785473 (E_RNA)
where:
Base-Base interactions energy: -493.755
where: short stacking energy: -193.309
Base-Backbone interact. energy: -0.655
local terms energy: -195.375605
where:
bonds (distance) C4'-P energy: -33.149
bonds (distance) P-C4' energy: -38.525
flat angles C4'-P-C4' energy: -48.118
flat angles P-C4'-P energy: -28.795
tors. eta vs tors. theta energy: -46.788
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: 10, replica: 4
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -683.887438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.887438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.643828 (E_RNA)
where:
Base-Base interactions energy: -476.180
where: short stacking energy: -195.818
Base-Backbone interact. energy: 0.994
local terms energy: -209.457865
where:
bonds (distance) C4'-P energy: -39.801
bonds (distance) P-C4' energy: -51.616
flat angles C4'-P-C4' energy: -41.052
flat angles P-C4'-P energy: -30.256
tors. eta vs tors. theta energy: -46.733
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: 1, replica: 8
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -923.786542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.786542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.472397 (E_RNA)
where:
Base-Base interactions energy: -656.419
where: short stacking energy: -275.293
Base-Backbone interact. energy: -1.040
local terms energy: -267.013654
where:
bonds (distance) C4'-P energy: -49.684
bonds (distance) P-C4' energy: -45.727
flat angles C4'-P-C4' energy: -55.214
flat angles P-C4'-P energy: -38.997
tors. eta vs tors. theta energy: -77.392
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: 125
Temperature: 0.950000
Total energy: -928.423786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.423786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.948285 (E_RNA)
where:
Base-Base interactions energy: -648.651
where: short stacking energy: -266.813
Base-Backbone interact. energy: -0.852
local terms energy: -279.445335
where:
bonds (distance) C4'-P energy: -54.384
bonds (distance) P-C4' energy: -47.404
flat angles C4'-P-C4' energy: -62.150
flat angles P-C4'-P energy: -41.776
tors. eta vs tors. theta energy: -73.731
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -891.912489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.912489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.795099 (E_RNA)
where:
Base-Base interactions energy: -623.031
where: short stacking energy: -260.672
Base-Backbone interact. energy: -0.911
local terms energy: -268.852559
where:
bonds (distance) C4'-P energy: -43.840
bonds (distance) P-C4' energy: -56.241
flat angles C4'-P-C4' energy: -58.533
flat angles P-C4'-P energy: -35.819
tors. eta vs tors. theta energy: -74.421
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: 4, replica: 2
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -868.341632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.341632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.457498 (E_RNA)
where:
Base-Base interactions energy: -609.053
where: short stacking energy: -263.338
Base-Backbone interact. energy: -0.204
local terms energy: -260.200378
where:
bonds (distance) C4'-P energy: -49.066
bonds (distance) P-C4' energy: -38.518
flat angles C4'-P-C4' energy: -57.036
flat angles P-C4'-P energy: -42.690
tors. eta vs tors. theta energy: -72.890
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: 5, replica: 10
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -841.163242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.163242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.197942 (E_RNA)
where:
Base-Base interactions energy: -606.677
where: short stacking energy: -243.137
Base-Backbone interact. energy: -0.485
local terms energy: -235.035766
where:
bonds (distance) C4'-P energy: -42.898
bonds (distance) P-C4' energy: -49.147
flat angles C4'-P-C4' energy: -48.527
flat angles P-C4'-P energy: -29.489
tors. eta vs tors. theta energy: -64.975
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: 6, replica: 7
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -814.889342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.889342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.201757 (E_RNA)
where:
Base-Base interactions energy: -592.695
where: short stacking energy: -238.240
Base-Backbone interact. energy: 3.437
local terms energy: -226.944122
where:
bonds (distance) C4'-P energy: -38.168
bonds (distance) P-C4' energy: -43.195
flat angles C4'-P-C4' energy: -48.706
flat angles P-C4'-P energy: -31.545
tors. eta vs tors. theta energy: -65.330
Dist. restrs. and SS energy: 1.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -782.444982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.444982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.510950 (E_RNA)
where:
Base-Base interactions energy: -558.370
where: short stacking energy: -232.043
Base-Backbone interact. energy: -0.929
local terms energy: -224.211971
where:
bonds (distance) C4'-P energy: -30.976
bonds (distance) P-C4' energy: -39.981
flat angles C4'-P-C4' energy: -53.530
flat angles P-C4'-P energy: -31.900
tors. eta vs tors. theta energy: -67.826
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -740.232546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.232546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.091816 (E_RNA)
where:
Base-Base interactions energy: -530.798
where: short stacking energy: -194.613
Base-Backbone interact. energy: -1.196
local terms energy: -214.097841
where:
bonds (distance) C4'-P energy: -46.380
bonds (distance) P-C4' energy: -41.603
flat angles C4'-P-C4' energy: -46.569
flat angles P-C4'-P energy: -21.599
tors. eta vs tors. theta energy: -57.946
Dist. restrs. and SS energy: 5.859 (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: 3
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -733.388226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.388226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.025666 (E_RNA)
where:
Base-Base interactions energy: -530.997
where: short stacking energy: -207.220
Base-Backbone interact. energy: 0.282
local terms energy: -204.310534
where:
bonds (distance) C4'-P energy: -37.772
bonds (distance) P-C4' energy: -34.979
flat angles C4'-P-C4' energy: -42.752
flat angles P-C4'-P energy: -33.755
tors. eta vs tors. theta energy: -55.053
Dist. restrs. and SS energy: 1.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -722.055608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.055608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.479754 (E_RNA)
where:
Base-Base interactions energy: -497.214
where: short stacking energy: -197.630
Base-Backbone interact. energy: -1.035
local terms energy: -225.231045
where:
bonds (distance) C4'-P energy: -28.505
bonds (distance) P-C4' energy: -54.785
flat angles C4'-P-C4' energy: -47.731
flat angles P-C4'-P energy: -34.500
tors. eta vs tors. theta energy: -59.710
Dist. restrs. and SS energy: 1.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -935.427534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.427534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.184758 (E_RNA)
where:
Base-Base interactions energy: -652.221
where: short stacking energy: -252.691
Base-Backbone interact. energy: -1.500
local terms energy: -282.463000
where:
bonds (distance) C4'-P energy: -56.817
bonds (distance) P-C4' energy: -56.146
flat angles C4'-P-C4' energy: -53.289
flat angles P-C4'-P energy: -40.599
tors. eta vs tors. theta energy: -75.612
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: 2, replica: 6
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -905.013546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.013546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.594951 (E_RNA)
where:
Base-Base interactions energy: -627.548
where: short stacking energy: -269.119
Base-Backbone interact. energy: -1.445
local terms energy: -276.601865
where:
bonds (distance) C4'-P energy: -54.597
bonds (distance) P-C4' energy: -46.813
flat angles C4'-P-C4' energy: -61.986
flat angles P-C4'-P energy: -38.412
tors. eta vs tors. theta energy: -74.793
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -880.617033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.617033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.176461 (E_RNA)
where:
Base-Base interactions energy: -623.424
where: short stacking energy: -258.249
Base-Backbone interact. energy: -0.225
local terms energy: -257.527543
where:
bonds (distance) C4'-P energy: -44.281
bonds (distance) P-C4' energy: -46.086
flat angles C4'-P-C4' energy: -56.313
flat angles P-C4'-P energy: -38.764
tors. eta vs tors. theta energy: -72.083
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: 4, replica: 2
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -881.641333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.641333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.140446 (E_RNA)
where:
Base-Base interactions energy: -618.214
where: short stacking energy: -246.931
Base-Backbone interact. energy: -0.829
local terms energy: -263.097926
where:
bonds (distance) C4'-P energy: -52.107
bonds (distance) P-C4' energy: -43.845
flat angles C4'-P-C4' energy: -55.733
flat angles P-C4'-P energy: -37.861
tors. eta vs tors. theta energy: -73.553
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: 5, replica: 10
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -848.557133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.557133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.176969 (E_RNA)
where:
Base-Base interactions energy: -590.892
where: short stacking energy: -246.340
Base-Backbone interact. energy: -0.861
local terms energy: -257.424065
where:
bonds (distance) C4'-P energy: -43.479
bonds (distance) P-C4' energy: -52.535
flat angles C4'-P-C4' energy: -55.150
flat angles P-C4'-P energy: -44.952
tors. eta vs tors. theta energy: -61.308
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: 7
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -796.151013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.151013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.998891 (E_RNA)
where:
Base-Base interactions energy: -576.484
where: short stacking energy: -227.860
Base-Backbone interact. energy: -1.166
local terms energy: -219.349492
where:
bonds (distance) C4'-P energy: -44.467
bonds (distance) P-C4' energy: -39.482
flat angles C4'-P-C4' energy: -43.882
flat angles P-C4'-P energy: -32.067
tors. eta vs tors. theta energy: -59.452
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: 7, replica: 9
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -756.760762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.760762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.647463 (E_RNA)
where:
Base-Base interactions energy: -537.417
where: short stacking energy: -220.094
Base-Backbone interact. energy: -1.024
local terms energy: -219.206734
where:
bonds (distance) C4'-P energy: -34.468
bonds (distance) P-C4' energy: -55.530
flat angles C4'-P-C4' energy: -51.950
flat angles P-C4'-P energy: -21.905
tors. eta vs tors. theta energy: -55.353
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: 1
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -711.919419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.919419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.180866 (E_RNA)
where:
Base-Base interactions energy: -508.279
where: short stacking energy: -189.383
Base-Backbone interact. energy: 0.380
local terms energy: -206.281944
where:
bonds (distance) C4'-P energy: -46.127
bonds (distance) P-C4' energy: -49.365
flat angles C4'-P-C4' energy: -38.648
flat angles P-C4'-P energy: -23.496
tors. eta vs tors. theta energy: -48.646
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: 9, replica: 4
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -743.417645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.417645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.070314 (E_RNA)
where:
Base-Base interactions energy: -535.152
where: short stacking energy: -214.240
Base-Backbone interact. energy: -0.105
local terms energy: -208.812906
where:
bonds (distance) C4'-P energy: -45.163
bonds (distance) P-C4' energy: -27.453
flat angles C4'-P-C4' energy: -53.001
flat angles P-C4'-P energy: -22.250
tors. eta vs tors. theta energy: -60.945
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: 10, replica: 3
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -640.875801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.875801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.972984 (E_RNA)
where:
Base-Base interactions energy: -442.746
where: short stacking energy: -176.728
Base-Backbone interact. energy: -0.036
local terms energy: -206.190746
where:
bonds (distance) C4'-P energy: -35.516
bonds (distance) P-C4' energy: -38.170
flat angles C4'-P-C4' energy: -55.624
flat angles P-C4'-P energy: -26.348
tors. eta vs tors. theta energy: -50.534
Dist. restrs. and SS energy: 8.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -924.940678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.940678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.518472 (E_RNA)
where:
Base-Base interactions energy: -661.921
where: short stacking energy: -259.726
Base-Backbone interact. energy: -0.910
local terms energy: -262.687174
where:
bonds (distance) C4'-P energy: -46.253
bonds (distance) P-C4' energy: -46.069
flat angles C4'-P-C4' energy: -61.057
flat angles P-C4'-P energy: -38.795
tors. eta vs tors. theta energy: -70.513
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: 6
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -912.244934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.244934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.865451 (E_RNA)
where:
Base-Base interactions energy: -636.835
where: short stacking energy: -260.124
Base-Backbone interact. energy: -0.226
local terms energy: -275.804914
where:
bonds (distance) C4'-P energy: -53.184
bonds (distance) P-C4' energy: -49.806
flat angles C4'-P-C4' energy: -56.949
flat angles P-C4'-P energy: -37.354
tors. eta vs tors. theta energy: -78.512
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: 5
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -869.841874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.841874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.998612 (E_RNA)
where:
Base-Base interactions energy: -606.163
where: short stacking energy: -244.809
Base-Backbone interact. energy: 0.298
local terms energy: -267.134033
where:
bonds (distance) C4'-P energy: -54.787
bonds (distance) P-C4' energy: -55.724
flat angles C4'-P-C4' energy: -51.019
flat angles P-C4'-P energy: -30.989
tors. eta vs tors. theta energy: -74.615
Dist. restrs. and SS energy: 3.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -885.073089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.073089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.666032 (E_RNA)
where:
Base-Base interactions energy: -620.796
where: short stacking energy: -271.778
Base-Backbone interact. energy: 1.592
local terms energy: -266.462026
where:
bonds (distance) C4'-P energy: -47.354
bonds (distance) P-C4' energy: -54.021
flat angles C4'-P-C4' energy: -53.573
flat angles P-C4'-P energy: -37.341
tors. eta vs tors. theta energy: -74.173
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: 10
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -865.539830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.539830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.337539 (E_RNA)
where:
Base-Base interactions energy: -610.010
where: short stacking energy: -233.462
Base-Backbone interact. energy: -1.268
local terms energy: -255.059969
where:
bonds (distance) C4'-P energy: -44.689
bonds (distance) P-C4' energy: -41.372
flat angles C4'-P-C4' energy: -53.231
flat angles P-C4'-P energy: -41.334
tors. eta vs tors. theta energy: -74.434
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: 6, replica: 7
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -798.120179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.120179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.990827 (E_RNA)
where:
Base-Base interactions energy: -560.614
where: short stacking energy: -223.844
Base-Backbone interact. energy: -0.585
local terms energy: -237.792105
where:
bonds (distance) C4'-P energy: -50.922
bonds (distance) P-C4' energy: -42.802
flat angles C4'-P-C4' energy: -40.785
flat angles P-C4'-P energy: -38.800
tors. eta vs tors. theta energy: -64.484
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -752.893498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.893498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.800922 (E_RNA)
where:
Base-Base interactions energy: -514.786
where: short stacking energy: -202.189
Base-Backbone interact. energy: -1.544
local terms energy: -238.471680
where:
bonds (distance) C4'-P energy: -47.883
bonds (distance) P-C4' energy: -51.624
flat angles C4'-P-C4' energy: -46.796
flat angles P-C4'-P energy: -32.119
tors. eta vs tors. theta energy: -60.051
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: 8, replica: 4
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -795.585637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.585637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.437448 (E_RNA)
where:
Base-Base interactions energy: -555.526
where: short stacking energy: -232.442
Base-Backbone interact. energy: 1.865
local terms energy: -244.776005
where:
bonds (distance) C4'-P energy: -45.638
bonds (distance) P-C4' energy: -46.258
flat angles C4'-P-C4' energy: -44.312
flat angles P-C4'-P energy: -33.492
tors. eta vs tors. theta energy: -75.076
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: 9, replica: 1
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -748.988057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.988057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.655957 (E_RNA)
where:
Base-Base interactions energy: -526.416
where: short stacking energy: -185.839
Base-Backbone interact. energy: -0.982
local terms energy: -222.257904
where:
bonds (distance) C4'-P energy: -37.926
bonds (distance) P-C4' energy: -52.004
flat angles C4'-P-C4' energy: -48.755
flat angles P-C4'-P energy: -28.489
tors. eta vs tors. theta energy: -55.084
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: 10, replica: 3
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -641.732900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.732900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.756069 (E_RNA)
where:
Base-Base interactions energy: -457.091
where: short stacking energy: -173.112
Base-Backbone interact. energy: -0.255
local terms energy: -185.409747
where:
bonds (distance) C4'-P energy: -42.117
bonds (distance) P-C4' energy: -39.083
flat angles C4'-P-C4' energy: -43.308
flat angles P-C4'-P energy: -21.161
tors. eta vs tors. theta energy: -39.740
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: 1, replica: 8
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -934.421337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.421337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.483601 (E_RNA)
where:
Base-Base interactions energy: -663.546
where: short stacking energy: -261.410
Base-Backbone interact. energy: -1.093
local terms energy: -270.844504
where:
bonds (distance) C4'-P energy: -49.463
bonds (distance) P-C4' energy: -53.228
flat angles C4'-P-C4' energy: -54.174
flat angles P-C4'-P energy: -37.489
tors. eta vs tors. theta energy: -76.490
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: 2, replica: 6
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -906.929229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.929229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.763172 (E_RNA)
where:
Base-Base interactions energy: -626.364
where: short stacking energy: -267.069
Base-Backbone interact. energy: -0.738
local terms energy: -280.661249
where:
bonds (distance) C4'-P energy: -45.421
bonds (distance) P-C4' energy: -53.603
flat angles C4'-P-C4' energy: -56.670
flat angles P-C4'-P energy: -42.886
tors. eta vs tors. theta energy: -82.082
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: 2
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -903.670797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.670797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.429455 (E_RNA)
where:
Base-Base interactions energy: -631.948
where: short stacking energy: -268.676
Base-Backbone interact. energy: -1.264
local terms energy: -271.217611
where:
bonds (distance) C4'-P energy: -53.034
bonds (distance) P-C4' energy: -53.473
flat angles C4'-P-C4' energy: -56.230
flat angles P-C4'-P energy: -31.483
tors. eta vs tors. theta energy: -76.997
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: 4, replica: 5
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -870.023655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.023655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.794533 (E_RNA)
where:
Base-Base interactions energy: -606.881
where: short stacking energy: -243.872
Base-Backbone interact. energy: -0.418
local terms energy: -263.495787
where:
bonds (distance) C4'-P energy: -49.467
bonds (distance) P-C4' energy: -49.843
flat angles C4'-P-C4' energy: -53.213
flat angles P-C4'-P energy: -38.562
tors. eta vs tors. theta energy: -72.411
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: 10
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -826.365362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.365362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.930352 (E_RNA)
where:
Base-Base interactions energy: -585.355
where: short stacking energy: -245.024
Base-Backbone interact. energy: -0.201
local terms energy: -242.374303
where:
bonds (distance) C4'-P energy: -49.291
bonds (distance) P-C4' energy: -47.895
flat angles C4'-P-C4' energy: -48.782
flat angles P-C4'-P energy: -32.443
tors. eta vs tors. theta energy: -63.963
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: 7
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -802.525741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.525741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.402818 (E_RNA)
where:
Base-Base interactions energy: -570.477
where: short stacking energy: -224.232
Base-Backbone interact. energy: -0.562
local terms energy: -233.363580
where:
bonds (distance) C4'-P energy: -28.983
bonds (distance) P-C4' energy: -45.721
flat angles C4'-P-C4' energy: -53.315
flat angles P-C4'-P energy: -37.285
tors. eta vs tors. theta energy: -68.061
Dist. restrs. and SS energy: 1.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -780.662593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.662593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.022062 (E_RNA)
where:
Base-Base interactions energy: -535.599
where: short stacking energy: -215.959
Base-Backbone interact. energy: -0.020
local terms energy: -247.402519
where:
bonds (distance) C4'-P energy: -37.837
bonds (distance) P-C4' energy: -50.507
flat angles C4'-P-C4' energy: -54.083
flat angles P-C4'-P energy: -41.556
tors. eta vs tors. theta energy: -63.420
Dist. restrs. and SS energy: 2.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -764.972992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.972992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.021072 (E_RNA)
where:
Base-Base interactions energy: -537.808
where: short stacking energy: -228.273
Base-Backbone interact. energy: -0.522
local terms energy: -232.691033
where:
bonds (distance) C4'-P energy: -37.071
bonds (distance) P-C4' energy: -40.912
flat angles C4'-P-C4' energy: -53.314
flat angles P-C4'-P energy: -37.887
tors. eta vs tors. theta energy: -63.507
Dist. restrs. and SS energy: 6.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -706.820335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.820335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.482372 (E_RNA)
where:
Base-Base interactions energy: -507.563
where: short stacking energy: -208.036
Base-Backbone interact. energy: 6.003
local terms energy: -205.922356
where:
bonds (distance) C4'-P energy: -33.035
bonds (distance) P-C4' energy: -34.622
flat angles C4'-P-C4' energy: -51.692
flat angles P-C4'-P energy: -32.868
tors. eta vs tors. theta energy: -53.706
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: 10, replica: 1
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -715.070112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.070112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.289622 (E_RNA)
where:
Base-Base interactions energy: -505.914
where: short stacking energy: -193.320
Base-Backbone interact. energy: -1.079
local terms energy: -210.296794
where:
bonds (distance) C4'-P energy: -37.628
bonds (distance) P-C4' energy: -40.664
flat angles C4'-P-C4' energy: -43.422
flat angles P-C4'-P energy: -31.716
tors. eta vs tors. theta energy: -56.867
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: 1, replica: 8
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -922.924347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.924347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.639615 (E_RNA)
where:
Base-Base interactions energy: -658.755
where: short stacking energy: -275.012
Base-Backbone interact. energy: -0.525
local terms energy: -264.359884
where:
bonds (distance) C4'-P energy: -46.935
bonds (distance) P-C4' energy: -54.413
flat angles C4'-P-C4' energy: -50.191
flat angles P-C4'-P energy: -43.857
tors. eta vs tors. theta energy: -68.964
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: 6
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -908.555737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.555737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.310562 (E_RNA)
where:
Base-Base interactions energy: -627.091
where: short stacking energy: -255.165
Base-Backbone interact. energy: -0.137
local terms energy: -282.083241
where:
bonds (distance) C4'-P energy: -54.947
bonds (distance) P-C4' energy: -51.168
flat angles C4'-P-C4' energy: -58.566
flat angles P-C4'-P energy: -36.686
tors. eta vs tors. theta energy: -80.717
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: 2
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -890.824618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.824618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.051778 (E_RNA)
where:
Base-Base interactions energy: -617.942
where: short stacking energy: -268.375
Base-Backbone interact. energy: -0.925
local terms energy: -272.184742
where:
bonds (distance) C4'-P energy: -52.123
bonds (distance) P-C4' energy: -47.606
flat angles C4'-P-C4' energy: -56.529
flat angles P-C4'-P energy: -39.375
tors. eta vs tors. theta energy: -76.552
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -863.542845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.542845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.470443 (E_RNA)
where:
Base-Base interactions energy: -612.791
where: short stacking energy: -246.061
Base-Backbone interact. energy: -0.410
local terms energy: -251.269576
where:
bonds (distance) C4'-P energy: -45.840
bonds (distance) P-C4' energy: -40.987
flat angles C4'-P-C4' energy: -56.169
flat angles P-C4'-P energy: -37.936
tors. eta vs tors. theta energy: -70.338
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: 5, replica: 10
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -827.136149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.136149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.884176 (E_RNA)
where:
Base-Base interactions energy: -578.424
where: short stacking energy: -236.913
Base-Backbone interact. energy: -0.377
local terms energy: -249.083388
where:
bonds (distance) C4'-P energy: -45.788
bonds (distance) P-C4' energy: -51.606
flat angles C4'-P-C4' energy: -49.912
flat angles P-C4'-P energy: -33.230
tors. eta vs tors. theta energy: -68.548
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: 6, replica: 4
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -804.856158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.856158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.685275 (E_RNA)
where:
Base-Base interactions energy: -582.866
where: short stacking energy: -240.259
Base-Backbone interact. energy: -0.570
local terms energy: -222.249281
where:
bonds (distance) C4'-P energy: -29.583
bonds (distance) P-C4' energy: -45.584
flat angles C4'-P-C4' energy: -54.042
flat angles P-C4'-P energy: -25.626
tors. eta vs tors. theta energy: -67.414
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: 7, replica: 7
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -788.687306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.687306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.796715 (E_RNA)
where:
Base-Base interactions energy: -564.737
where: short stacking energy: -219.877
Base-Backbone interact. energy: -0.754
local terms energy: -224.305955
where:
bonds (distance) C4'-P energy: -43.067
bonds (distance) P-C4' energy: -46.371
flat angles C4'-P-C4' energy: -45.345
flat angles P-C4'-P energy: -26.458
tors. eta vs tors. theta energy: -63.065
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: 8, replica: 3
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -745.566418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.566418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.088811 (E_RNA)
where:
Base-Base interactions energy: -531.336
where: short stacking energy: -209.841
Base-Backbone interact. energy: -0.148
local terms energy: -214.605564
where:
bonds (distance) C4'-P energy: -39.038
bonds (distance) P-C4' energy: -44.641
flat angles C4'-P-C4' energy: -47.014
flat angles P-C4'-P energy: -30.796
tors. eta vs tors. theta energy: -53.118
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: 9, replica: 9
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -721.324521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.324521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.828921 (E_RNA)
where:
Base-Base interactions energy: -524.175
where: short stacking energy: -218.845
Base-Backbone interact. energy: -1.235
local terms energy: -197.419172
where:
bonds (distance) C4'-P energy: -34.796
bonds (distance) P-C4' energy: -31.315
flat angles C4'-P-C4' energy: -34.127
flat angles P-C4'-P energy: -33.700
tors. eta vs tors. theta energy: -63.480
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: 10, replica: 1
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -715.131360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.131360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.593819 (E_RNA)
where:
Base-Base interactions energy: -501.228
where: short stacking energy: -192.911
Base-Backbone interact. energy: -2.318
local terms energy: -218.047053
where:
bonds (distance) C4'-P energy: -43.952
bonds (distance) P-C4' energy: -36.068
flat angles C4'-P-C4' energy: -45.292
flat angles P-C4'-P energy: -33.471
tors. eta vs tors. theta energy: -59.265
Dist. restrs. and SS energy: 6.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -935.197731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.197731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.700812 (E_RNA)
where:
Base-Base interactions energy: -653.704
where: short stacking energy: -281.297
Base-Backbone interact. energy: -1.346
local terms energy: -280.651259
where:
bonds (distance) C4'-P energy: -50.579
bonds (distance) P-C4' energy: -44.584
flat angles C4'-P-C4' energy: -58.485
flat angles P-C4'-P energy: -42.494
tors. eta vs tors. theta energy: -84.509
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -909.347890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.347890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.626750 (E_RNA)
where:
Base-Base interactions energy: -640.816
where: short stacking energy: -275.302
Base-Backbone interact. energy: 1.387
local terms energy: -270.197334
where:
bonds (distance) C4'-P energy: -50.853
bonds (distance) P-C4' energy: -51.368
flat angles C4'-P-C4' energy: -52.804
flat angles P-C4'-P energy: -39.681
tors. eta vs tors. theta energy: -75.491
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -876.039510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.039510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.567575 (E_RNA)
where:
Base-Base interactions energy: -620.522
where: short stacking energy: -249.492
Base-Backbone interact. energy: -0.403
local terms energy: -255.643146
where:
bonds (distance) C4'-P energy: -42.064
bonds (distance) P-C4' energy: -52.862
flat angles C4'-P-C4' energy: -52.199
flat angles P-C4'-P energy: -37.393
tors. eta vs tors. theta energy: -71.125
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: 4, replica: 2
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -877.344220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.344220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.778439 (E_RNA)
where:
Base-Base interactions energy: -615.251
where: short stacking energy: -248.256
Base-Backbone interact. energy: -0.454
local terms energy: -262.073728
where:
bonds (distance) C4'-P energy: -45.013
bonds (distance) P-C4' energy: -45.943
flat angles C4'-P-C4' energy: -56.652
flat angles P-C4'-P energy: -39.448
tors. eta vs tors. theta energy: -75.017
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -833.678202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.678202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.396845 (E_RNA)
where:
Base-Base interactions energy: -570.490
where: short stacking energy: -222.620
Base-Backbone interact. energy: -1.287
local terms energy: -262.619748
where:
bonds (distance) C4'-P energy: -56.847
bonds (distance) P-C4' energy: -49.188
flat angles C4'-P-C4' energy: -54.756
flat angles P-C4'-P energy: -38.936
tors. eta vs tors. theta energy: -62.894
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: 6, replica: 10
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -821.294278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.294278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.854626 (E_RNA)
where:
Base-Base interactions energy: -567.159
where: short stacking energy: -227.796
Base-Backbone interact. energy: 1.171
local terms energy: -255.866770
where:
bonds (distance) C4'-P energy: -51.113
bonds (distance) P-C4' energy: -56.171
flat angles C4'-P-C4' energy: -48.629
flat angles P-C4'-P energy: -37.710
tors. eta vs tors. theta energy: -62.244
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -768.392492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.392492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.848069 (E_RNA)
where:
Base-Base interactions energy: -529.781
where: short stacking energy: -220.979
Base-Backbone interact. energy: -0.417
local terms energy: -239.650493
where:
bonds (distance) C4'-P energy: -48.002
bonds (distance) P-C4' energy: -51.856
flat angles C4'-P-C4' energy: -50.962
flat angles P-C4'-P energy: -29.144
tors. eta vs tors. theta energy: -59.686
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: 7
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -772.031390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.031390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.784631 (E_RNA)
where:
Base-Base interactions energy: -544.052
where: short stacking energy: -218.745
Base-Backbone interact. energy: -0.958
local terms energy: -227.774212
where:
bonds (distance) C4'-P energy: -36.861
bonds (distance) P-C4' energy: -40.643
flat angles C4'-P-C4' energy: -49.770
flat angles P-C4'-P energy: -34.456
tors. eta vs tors. theta energy: -66.044
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: 9, replica: 1
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -690.290076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.290076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.031192 (E_RNA)
where:
Base-Base interactions energy: -493.892
where: short stacking energy: -206.320
Base-Backbone interact. energy: -1.738
local terms energy: -200.400276
where:
bonds (distance) C4'-P energy: -34.499
bonds (distance) P-C4' energy: -38.337
flat angles C4'-P-C4' energy: -46.506
flat angles P-C4'-P energy: -35.926
tors. eta vs tors. theta energy: -45.132
Dist. restrs. and SS energy: 5.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -712.875957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.875957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.480462 (E_RNA)
where:
Base-Base interactions energy: -515.196
where: short stacking energy: -195.563
Base-Backbone interact. energy: 2.210
local terms energy: -200.494291
where:
bonds (distance) C4'-P energy: -48.050
bonds (distance) P-C4' energy: -31.411
flat angles C4'-P-C4' energy: -48.072
flat angles P-C4'-P energy: -27.450
tors. eta vs tors. theta energy: -45.511
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: 1, replica: 6
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -919.783041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.783041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.515022 (E_RNA)
where:
Base-Base interactions energy: -633.826
where: short stacking energy: -267.065
Base-Backbone interact. energy: -0.280
local terms energy: -286.408990
where:
bonds (distance) C4'-P energy: -52.780
bonds (distance) P-C4' energy: -52.191
flat angles C4'-P-C4' energy: -54.107
flat angles P-C4'-P energy: -44.021
tors. eta vs tors. theta energy: -83.311
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: 2, replica: 5
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -889.217162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.217162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.697101 (E_RNA)
where:
Base-Base interactions energy: -614.314
where: short stacking energy: -264.458
Base-Backbone interact. energy: -0.924
local terms energy: -274.459270
where:
bonds (distance) C4'-P energy: -55.396
bonds (distance) P-C4' energy: -51.237
flat angles C4'-P-C4' energy: -54.229
flat angles P-C4'-P energy: -36.372
tors. eta vs tors. theta energy: -77.225
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: 3, replica: 8
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -871.241290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.241290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.834217 (E_RNA)
where:
Base-Base interactions energy: -607.742
where: short stacking energy: -244.772
Base-Backbone interact. energy: -0.008
local terms energy: -264.083892
where:
bonds (distance) C4'-P energy: -52.192
bonds (distance) P-C4' energy: -57.308
flat angles C4'-P-C4' energy: -54.080
flat angles P-C4'-P energy: -29.637
tors. eta vs tors. theta energy: -70.867
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: 4, replica: 2
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -888.068743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.068743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.502291 (E_RNA)
where:
Base-Base interactions energy: -625.198
where: short stacking energy: -271.102
Base-Backbone interact. energy: -0.123
local terms energy: -263.181102
where:
bonds (distance) C4'-P energy: -56.594
bonds (distance) P-C4' energy: -40.042
flat angles C4'-P-C4' energy: -57.793
flat angles P-C4'-P energy: -31.011
tors. eta vs tors. theta energy: -77.741
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -826.259250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.259250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.670479 (E_RNA)
where:
Base-Base interactions energy: -584.859
where: short stacking energy: -234.865
Base-Backbone interact. energy: -0.489
local terms energy: -241.322983
where:
bonds (distance) C4'-P energy: -44.678
bonds (distance) P-C4' energy: -43.428
flat angles C4'-P-C4' energy: -54.907
flat angles P-C4'-P energy: -36.552
tors. eta vs tors. theta energy: -61.758
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -789.377496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.377496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.019490 (E_RNA)
where:
Base-Base interactions energy: -544.538
where: short stacking energy: -215.670
Base-Backbone interact. energy: 0.698
local terms energy: -246.179714
where:
bonds (distance) C4'-P energy: -47.100
bonds (distance) P-C4' energy: -48.388
flat angles C4'-P-C4' energy: -52.305
flat angles P-C4'-P energy: -37.439
tors. eta vs tors. theta energy: -60.948
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: 7, replica: 10
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -803.357192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.357192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.016364 (E_RNA)
where:
Base-Base interactions energy: -581.549
where: short stacking energy: -227.988
Base-Backbone interact. energy: -0.073
local terms energy: -222.394489
where:
bonds (distance) C4'-P energy: -40.328
bonds (distance) P-C4' energy: -41.542
flat angles C4'-P-C4' energy: -50.697
flat angles P-C4'-P energy: -26.272
tors. eta vs tors. theta energy: -63.556
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -748.306463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.306463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.971512 (E_RNA)
where:
Base-Base interactions energy: -532.925
where: short stacking energy: -214.554
Base-Backbone interact. energy: 2.480
local terms energy: -224.526426
where:
bonds (distance) C4'-P energy: -40.721
bonds (distance) P-C4' energy: -52.585
flat angles C4'-P-C4' energy: -56.864
flat angles P-C4'-P energy: -26.318
tors. eta vs tors. theta energy: -48.039
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: 9, replica: 1
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -740.412017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.412017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.180486 (E_RNA)
where:
Base-Base interactions energy: -528.744
where: short stacking energy: -220.933
Base-Backbone interact. energy: -0.655
local terms energy: -214.782383
where:
bonds (distance) C4'-P energy: -41.674
bonds (distance) P-C4' energy: -50.824
flat angles C4'-P-C4' energy: -41.675
flat angles P-C4'-P energy: -31.569
tors. eta vs tors. theta energy: -49.041
Dist. restrs. and SS energy: 3.768 (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: 9
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -740.978124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.978124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.574230 (E_RNA)
where:
Base-Base interactions energy: -515.994
where: short stacking energy: -210.381
Base-Backbone interact. energy: -1.067
local terms energy: -225.513485
where:
bonds (distance) C4'-P energy: -44.052
bonds (distance) P-C4' energy: -43.552
flat angles C4'-P-C4' energy: -50.765
flat angles P-C4'-P energy: -30.512
tors. eta vs tors. theta energy: -56.633
Dist. restrs. and SS energy: 1.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -913.982024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.982024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.352902 (E_RNA)
where:
Base-Base interactions energy: -648.662
where: short stacking energy: -281.667
Base-Backbone interact. energy: -0.223
local terms energy: -265.467690
where:
bonds (distance) C4'-P energy: -49.683
bonds (distance) P-C4' energy: -44.868
flat angles C4'-P-C4' energy: -56.487
flat angles P-C4'-P energy: -42.105
tors. eta vs tors. theta energy: -72.325
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -914.945944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.945944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.605281 (E_RNA)
where:
Base-Base interactions energy: -652.589
where: short stacking energy: -262.675
Base-Backbone interact. energy: 1.023
local terms energy: -264.039299
where:
bonds (distance) C4'-P energy: -36.798
bonds (distance) P-C4' energy: -47.523
flat angles C4'-P-C4' energy: -58.714
flat angles P-C4'-P energy: -42.031
tors. eta vs tors. theta energy: -78.973
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: 8
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -875.969065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.969065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.156653 (E_RNA)
where:
Base-Base interactions energy: -618.554
where: short stacking energy: -247.509
Base-Backbone interact. energy: -0.313
local terms energy: -257.289737
where:
bonds (distance) C4'-P energy: -53.392
bonds (distance) P-C4' energy: -48.730
flat angles C4'-P-C4' energy: -50.173
flat angles P-C4'-P energy: -30.866
tors. eta vs tors. theta energy: -74.129
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: 4, replica: 2
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -866.340722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.340722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.948102 (E_RNA)
where:
Base-Base interactions energy: -619.282
where: short stacking energy: -252.335
Base-Backbone interact. energy: 0.534
local terms energy: -248.200821
where:
bonds (distance) C4'-P energy: -41.948
bonds (distance) P-C4' energy: -49.753
flat angles C4'-P-C4' energy: -49.643
flat angles P-C4'-P energy: -35.465
tors. eta vs tors. theta energy: -71.391
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -818.579376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.579376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.308557 (E_RNA)
where:
Base-Base interactions energy: -570.481
where: short stacking energy: -244.515
Base-Backbone interact. energy: -1.367
local terms energy: -248.459764
where:
bonds (distance) C4'-P energy: -45.933
bonds (distance) P-C4' energy: -48.207
flat angles C4'-P-C4' energy: -56.080
flat angles P-C4'-P energy: -32.013
tors. eta vs tors. theta energy: -66.226
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: 6, replica: 3
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -782.397713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.397713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.047110 (E_RNA)
where:
Base-Base interactions energy: -545.204
where: short stacking energy: -217.236
Base-Backbone interact. energy: -0.506
local terms energy: -237.337118
where:
bonds (distance) C4'-P energy: -49.341
bonds (distance) P-C4' energy: -44.980
flat angles C4'-P-C4' energy: -46.372
flat angles P-C4'-P energy: -35.872
tors. eta vs tors. theta energy: -60.773
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -766.430418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.430418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.324965 (E_RNA)
where:
Base-Base interactions energy: -545.904
where: short stacking energy: -212.067
Base-Backbone interact. energy: -0.892
local terms energy: -220.529596
where:
bonds (distance) C4'-P energy: -47.230
bonds (distance) P-C4' energy: -41.077
flat angles C4'-P-C4' energy: -44.939
flat angles P-C4'-P energy: -32.185
tors. eta vs tors. theta energy: -55.098
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: 8, replica: 10
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -782.118429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.118429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.243314 (E_RNA)
where:
Base-Base interactions energy: -545.703
where: short stacking energy: -227.874
Base-Backbone interact. energy: -0.019
local terms energy: -239.521927
where:
bonds (distance) C4'-P energy: -46.289
bonds (distance) P-C4' energy: -42.489
flat angles C4'-P-C4' energy: -47.669
flat angles P-C4'-P energy: -34.528
tors. eta vs tors. theta energy: -68.546
Dist. restrs. and SS energy: 3.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -753.565219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.565219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.925786 (E_RNA)
where:
Base-Base interactions energy: -526.039
where: short stacking energy: -207.324
Base-Backbone interact. energy: -0.691
local terms energy: -228.195752
where:
bonds (distance) C4'-P energy: -43.957
bonds (distance) P-C4' energy: -37.732
flat angles C4'-P-C4' energy: -44.656
flat angles P-C4'-P energy: -30.448
tors. eta vs tors. theta energy: -71.404
Dist. restrs. and SS energy: 1.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -741.026244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.026244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.694244 (E_RNA)
where:
Base-Base interactions energy: -519.492
where: short stacking energy: -202.183
Base-Backbone interact. energy: -0.377
local terms energy: -221.825372
where:
bonds (distance) C4'-P energy: -42.843
bonds (distance) P-C4' energy: -49.056
flat angles C4'-P-C4' energy: -47.736
flat angles P-C4'-P energy: -22.200
tors. eta vs tors. theta energy: -59.990
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -928.722174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.722174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.482829 (E_RNA)
where:
Base-Base interactions energy: -644.177
where: short stacking energy: -279.736
Base-Backbone interact. energy: -0.769
local terms energy: -284.537042
where:
bonds (distance) C4'-P energy: -54.029
bonds (distance) P-C4' energy: -53.805
flat angles C4'-P-C4' energy: -56.598
flat angles P-C4'-P energy: -36.998
tors. eta vs tors. theta energy: -83.107
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -925.403442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.403442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.158600 (E_RNA)
where:
Base-Base interactions energy: -656.898
where: short stacking energy: -275.554
Base-Backbone interact. energy: -0.670
local terms energy: -268.590573
where:
bonds (distance) C4'-P energy: -57.206
bonds (distance) P-C4' energy: -48.191
flat angles C4'-P-C4' energy: -48.735
flat angles P-C4'-P energy: -32.510
tors. eta vs tors. theta energy: -81.948
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: 8
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -883.228144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.228144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.750985 (E_RNA)
where:
Base-Base interactions energy: -617.630
where: short stacking energy: -262.288
Base-Backbone interact. energy: -1.090
local terms energy: -265.030724
where:
bonds (distance) C4'-P energy: -50.849
bonds (distance) P-C4' energy: -42.236
flat angles C4'-P-C4' energy: -56.484
flat angles P-C4'-P energy: -39.157
tors. eta vs tors. theta energy: -76.305
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: 4, replica: 2
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -881.978098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.978098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.663354 (E_RNA)
where:
Base-Base interactions energy: -620.134
where: short stacking energy: -275.032
Base-Backbone interact. energy: -0.394
local terms energy: -262.135120
where:
bonds (distance) C4'-P energy: -47.367
bonds (distance) P-C4' energy: -43.626
flat angles C4'-P-C4' energy: -58.631
flat angles P-C4'-P energy: -36.250
tors. eta vs tors. theta energy: -76.261
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: 5, replica: 4
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -827.637800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.637800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.522511 (E_RNA)
where:
Base-Base interactions energy: -576.673
where: short stacking energy: -228.936
Base-Backbone interact. energy: -0.040
local terms energy: -251.809611
where:
bonds (distance) C4'-P energy: -44.799
bonds (distance) P-C4' energy: -40.252
flat angles C4'-P-C4' energy: -57.455
flat angles P-C4'-P energy: -40.466
tors. eta vs tors. theta energy: -68.838
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: 3
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -822.234351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.234351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.198632 (E_RNA)
where:
Base-Base interactions energy: -589.947
where: short stacking energy: -222.987
Base-Backbone interact. energy: -1.294
local terms energy: -231.958004
where:
bonds (distance) C4'-P energy: -36.968
bonds (distance) P-C4' energy: -46.299
flat angles C4'-P-C4' energy: -49.296
flat angles P-C4'-P energy: -32.096
tors. eta vs tors. theta energy: -67.299
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: 7
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -789.622279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.622279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.455934 (E_RNA)
where:
Base-Base interactions energy: -550.652
where: short stacking energy: -210.576
Base-Backbone interact. energy: -1.623
local terms energy: -238.181234
where:
bonds (distance) C4'-P energy: -53.862
bonds (distance) P-C4' energy: -43.923
flat angles C4'-P-C4' energy: -49.115
flat angles P-C4'-P energy: -27.258
tors. eta vs tors. theta energy: -64.024
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: 8, replica: 10
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -793.815708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.815708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.270459 (E_RNA)
where:
Base-Base interactions energy: -571.886
where: short stacking energy: -239.472
Base-Backbone interact. energy: 1.852
local terms energy: -225.236309
where:
bonds (distance) C4'-P energy: -35.621
bonds (distance) P-C4' energy: -33.230
flat angles C4'-P-C4' energy: -49.922
flat angles P-C4'-P energy: -35.163
tors. eta vs tors. theta energy: -71.301
Dist. restrs. and SS energy: 1.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -752.071520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.071520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.776147 (E_RNA)
where:
Base-Base interactions energy: -551.912
where: short stacking energy: -198.296
Base-Backbone interact. energy: -0.383
local terms energy: -200.481021
where:
bonds (distance) C4'-P energy: -35.045
bonds (distance) P-C4' energy: -45.259
flat angles C4'-P-C4' energy: -40.398
flat angles P-C4'-P energy: -25.905
tors. eta vs tors. theta energy: -53.874
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: 10, replica: 9
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -711.398785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.398785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.470596 (E_RNA)
where:
Base-Base interactions energy: -511.194
where: short stacking energy: -194.966
Base-Backbone interact. energy: 0.897
local terms energy: -202.173918
where:
bonds (distance) C4'-P energy: -41.697
bonds (distance) P-C4' energy: -41.936
flat angles C4'-P-C4' energy: -44.888
flat angles P-C4'-P energy: -22.615
tors. eta vs tors. theta energy: -51.038
Dist. restrs. and SS energy: 1.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -926.923492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.923492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.463460 (E_RNA)
where:
Base-Base interactions energy: -647.892
where: short stacking energy: -280.854
Base-Backbone interact. energy: -0.550
local terms energy: -279.022139
where:
bonds (distance) C4'-P energy: -53.237
bonds (distance) P-C4' energy: -45.538
flat angles C4'-P-C4' energy: -56.389
flat angles P-C4'-P energy: -43.716
tors. eta vs tors. theta energy: -80.142
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: 5
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -908.905556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.905556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.613238 (E_RNA)
where:
Base-Base interactions energy: -635.498
where: short stacking energy: -258.430
Base-Backbone interact. energy: -1.237
local terms energy: -272.877461
where:
bonds (distance) C4'-P energy: -45.237
bonds (distance) P-C4' energy: -57.527
flat angles C4'-P-C4' energy: -53.843
flat angles P-C4'-P energy: -44.139
tors. eta vs tors. theta energy: -72.131
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: 2
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -905.019972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.019972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.524842 (E_RNA)
where:
Base-Base interactions energy: -637.313
where: short stacking energy: -266.589
Base-Backbone interact. energy: -0.184
local terms energy: -268.027012
where:
bonds (distance) C4'-P energy: -51.406
bonds (distance) P-C4' energy: -54.085
flat angles C4'-P-C4' energy: -56.791
flat angles P-C4'-P energy: -37.476
tors. eta vs tors. theta energy: -68.269
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: 4, replica: 8
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -881.249905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.249905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.969266 (E_RNA)
where:
Base-Base interactions energy: -619.507
where: short stacking energy: -264.430
Base-Backbone interact. energy: -0.667
local terms energy: -261.795281
where:
bonds (distance) C4'-P energy: -47.239
bonds (distance) P-C4' energy: -43.490
flat angles C4'-P-C4' energy: -55.196
flat angles P-C4'-P energy: -39.970
tors. eta vs tors. theta energy: -75.900
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: 5, replica: 4
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -814.724712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.724712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.627078 (E_RNA)
where:
Base-Base interactions energy: -572.992
where: short stacking energy: -245.662
Base-Backbone interact. energy: -0.909
local terms energy: -242.725855
where:
bonds (distance) C4'-P energy: -36.316
bonds (distance) P-C4' energy: -51.056
flat angles C4'-P-C4' energy: -60.347
flat angles P-C4'-P energy: -25.974
tors. eta vs tors. theta energy: -69.032
Dist. restrs. and SS energy: 1.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -800.693746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.693746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.596808 (E_RNA)
where:
Base-Base interactions energy: -565.284
where: short stacking energy: -236.592
Base-Backbone interact. energy: -0.332
local terms energy: -235.980444
where:
bonds (distance) C4'-P energy: -44.444
bonds (distance) P-C4' energy: -46.386
flat angles C4'-P-C4' energy: -52.844
flat angles P-C4'-P energy: -31.869
tors. eta vs tors. theta energy: -60.438
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: 7, replica: 7
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -768.996365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.996365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.293109 (E_RNA)
where:
Base-Base interactions energy: -541.941
where: short stacking energy: -218.147
Base-Backbone interact. energy: -0.864
local terms energy: -227.487768
where:
bonds (distance) C4'-P energy: -44.525
bonds (distance) P-C4' energy: -44.337
flat angles C4'-P-C4' energy: -47.877
flat angles P-C4'-P energy: -27.418
tors. eta vs tors. theta energy: -63.330
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: 8, replica: 10
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -793.042760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.042760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.407249 (E_RNA)
where:
Base-Base interactions energy: -563.310
where: short stacking energy: -227.830
Base-Backbone interact. energy: 0.271
local terms energy: -230.368154
where:
bonds (distance) C4'-P energy: -36.067
bonds (distance) P-C4' energy: -44.319
flat angles C4'-P-C4' energy: -52.271
flat angles P-C4'-P energy: -29.487
tors. eta vs tors. theta energy: -68.223
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -720.649074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.649074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.603646 (E_RNA)
where:
Base-Base interactions energy: -506.249
where: short stacking energy: -191.873
Base-Backbone interact. energy: 0.946
local terms energy: -216.300888
where:
bonds (distance) C4'-P energy: -42.158
bonds (distance) P-C4' energy: -50.085
flat angles C4'-P-C4' energy: -49.546
flat angles P-C4'-P energy: -32.328
tors. eta vs tors. theta energy: -42.184
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: 10, replica: 9
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -719.997965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.997965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.078704 (E_RNA)
where:
Base-Base interactions energy: -516.552
where: short stacking energy: -217.035
Base-Backbone interact. energy: -1.117
local terms energy: -203.409799
where:
bonds (distance) C4'-P energy: -33.962
bonds (distance) P-C4' energy: -41.720
flat angles C4'-P-C4' energy: -44.943
flat angles P-C4'-P energy: -26.483
tors. eta vs tors. theta energy: -56.302
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: 1, replica: 6
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -925.692812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.692812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.898145 (E_RNA)
where:
Base-Base interactions energy: -659.616
where: short stacking energy: -268.260
Base-Backbone interact. energy: -0.793
local terms energy: -265.488353
where:
bonds (distance) C4'-P energy: -42.518
bonds (distance) P-C4' energy: -47.229
flat angles C4'-P-C4' energy: -60.643
flat angles P-C4'-P energy: -35.890
tors. eta vs tors. theta energy: -79.209
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -917.180478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.180478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.769424 (E_RNA)
where:
Base-Base interactions energy: -645.465
where: short stacking energy: -255.459
Base-Backbone interact. energy: -0.902
local terms energy: -271.402025
where:
bonds (distance) C4'-P energy: -48.851
bonds (distance) P-C4' energy: -55.410
flat angles C4'-P-C4' energy: -55.070
flat angles P-C4'-P energy: -40.938
tors. eta vs tors. theta energy: -71.133
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: 3, replica: 2
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -873.616758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.616758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.976410 (E_RNA)
where:
Base-Base interactions energy: -605.714
where: short stacking energy: -256.395
Base-Backbone interact. energy: -0.162
local terms energy: -269.100285
where:
bonds (distance) C4'-P energy: -48.989
bonds (distance) P-C4' energy: -56.144
flat angles C4'-P-C4' energy: -52.180
flat angles P-C4'-P energy: -44.487
tors. eta vs tors. theta energy: -67.301
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: 4, replica: 8
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -857.620587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.620587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.026642 (E_RNA)
where:
Base-Base interactions energy: -605.423
where: short stacking energy: -255.161
Base-Backbone interact. energy: -1.869
local terms energy: -250.734159
where:
bonds (distance) C4'-P energy: -48.335
bonds (distance) P-C4' energy: -48.856
flat angles C4'-P-C4' energy: -52.168
flat angles P-C4'-P energy: -35.682
tors. eta vs tors. theta energy: -65.693
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -815.818110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.818110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.239006 (E_RNA)
where:
Base-Base interactions energy: -576.493
where: short stacking energy: -215.580
Base-Backbone interact. energy: -0.810
local terms energy: -238.936416
where:
bonds (distance) C4'-P energy: -45.931
bonds (distance) P-C4' energy: -49.442
flat angles C4'-P-C4' energy: -50.378
flat angles P-C4'-P energy: -29.892
tors. eta vs tors. theta energy: -63.292
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: 6, replica: 3
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -823.114182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.114182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.869257 (E_RNA)
where:
Base-Base interactions energy: -576.266
where: short stacking energy: -237.258
Base-Backbone interact. energy: 1.628
local terms energy: -249.231347
where:
bonds (distance) C4'-P energy: -49.924
bonds (distance) P-C4' energy: -37.925
flat angles C4'-P-C4' energy: -55.405
flat angles P-C4'-P energy: -39.829
tors. eta vs tors. theta energy: -66.148
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: 7, replica: 7
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -819.749131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.749131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.969519 (E_RNA)
where:
Base-Base interactions energy: -585.460
where: short stacking energy: -228.791
Base-Backbone interact. energy: -1.762
local terms energy: -233.747890
where:
bonds (distance) C4'-P energy: -35.876
bonds (distance) P-C4' energy: -41.603
flat angles C4'-P-C4' energy: -54.127
flat angles P-C4'-P energy: -40.518
tors. eta vs tors. theta energy: -61.625
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: 8, replica: 10
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -772.179103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.179103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.775603 (E_RNA)
where:
Base-Base interactions energy: -546.449
where: short stacking energy: -212.051
Base-Backbone interact. energy: 0.350
local terms energy: -228.676730
where:
bonds (distance) C4'-P energy: -39.191
bonds (distance) P-C4' energy: -48.778
flat angles C4'-P-C4' energy: -51.674
flat angles P-C4'-P energy: -31.239
tors. eta vs tors. theta energy: -57.795
Dist. restrs. and SS energy: 2.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -712.801446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.801446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.971648 (E_RNA)
where:
Base-Base interactions energy: -511.043
where: short stacking energy: -207.732
Base-Backbone interact. energy: -1.037
local terms energy: -201.891730
where:
bonds (distance) C4'-P energy: -39.642
bonds (distance) P-C4' energy: -33.503
flat angles C4'-P-C4' energy: -45.878
flat angles P-C4'-P energy: -31.060
tors. eta vs tors. theta energy: -51.808
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: 10, replica: 9
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -732.695292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.695292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.236818 (E_RNA)
where:
Base-Base interactions energy: -521.460
where: short stacking energy: -193.530
Base-Backbone interact. energy: -0.496
local terms energy: -212.280630
where:
bonds (distance) C4'-P energy: -38.511
bonds (distance) P-C4' energy: -48.356
flat angles C4'-P-C4' energy: -48.517
flat angles P-C4'-P energy: -32.308
tors. eta vs tors. theta energy: -44.589
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: 1, replica: 5
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -921.439785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.439785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.741837 (E_RNA)
where:
Base-Base interactions energy: -641.329
where: short stacking energy: -270.713
Base-Backbone interact. energy: -2.255
local terms energy: -278.158191
where:
bonds (distance) C4'-P energy: -52.540
bonds (distance) P-C4' energy: -49.536
flat angles C4'-P-C4' energy: -55.785
flat angles P-C4'-P energy: -42.841
tors. eta vs tors. theta energy: -77.457
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -904.901612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.901612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.090039 (E_RNA)
where:
Base-Base interactions energy: -637.814
where: short stacking energy: -259.299
Base-Backbone interact. energy: -0.113
local terms energy: -267.162615
where:
bonds (distance) C4'-P energy: -54.506
bonds (distance) P-C4' energy: -46.281
flat angles C4'-P-C4' energy: -51.815
flat angles P-C4'-P energy: -41.488
tors. eta vs tors. theta energy: -73.072
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -874.771573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.771573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.445743 (E_RNA)
where:
Base-Base interactions energy: -609.353
where: short stacking energy: -265.413
Base-Backbone interact. energy: -0.502
local terms energy: -265.590024
where:
bonds (distance) C4'-P energy: -49.402
bonds (distance) P-C4' energy: -54.462
flat angles C4'-P-C4' energy: -59.780
flat angles P-C4'-P energy: -31.723
tors. eta vs tors. theta energy: -70.223
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: 2
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -866.717201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.717201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.273019 (E_RNA)
where:
Base-Base interactions energy: -616.071
where: short stacking energy: -242.230
Base-Backbone interact. energy: -2.154
local terms energy: -249.048287
where:
bonds (distance) C4'-P energy: -50.388
bonds (distance) P-C4' energy: -49.312
flat angles C4'-P-C4' energy: -55.239
flat angles P-C4'-P energy: -24.063
tors. eta vs tors. theta energy: -70.046
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -833.032918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.032918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.493855 (E_RNA)
where:
Base-Base interactions energy: -588.214
where: short stacking energy: -219.693
Base-Backbone interact. energy: -0.899
local terms energy: -244.381514
where:
bonds (distance) C4'-P energy: -47.342
bonds (distance) P-C4' energy: -52.748
flat angles C4'-P-C4' energy: -44.721
flat angles P-C4'-P energy: -35.793
tors. eta vs tors. theta energy: -63.777
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -790.618333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.618333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.339893 (E_RNA)
where:
Base-Base interactions energy: -566.935
where: short stacking energy: -239.504
Base-Backbone interact. energy: -1.198
local terms energy: -223.206592
where:
bonds (distance) C4'-P energy: -43.342
bonds (distance) P-C4' energy: -42.753
flat angles C4'-P-C4' energy: -53.881
flat angles P-C4'-P energy: -23.295
tors. eta vs tors. theta energy: -59.935
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -811.846124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.846124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.600892 (E_RNA)
where:
Base-Base interactions energy: -580.199
where: short stacking energy: -250.235
Base-Backbone interact. energy: -0.043
local terms energy: -234.358717
where:
bonds (distance) C4'-P energy: -30.442
bonds (distance) P-C4' energy: -42.783
flat angles C4'-P-C4' energy: -50.037
flat angles P-C4'-P energy: -37.761
tors. eta vs tors. theta energy: -73.335
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: 7
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -784.370681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.370681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.199443 (E_RNA)
where:
Base-Base interactions energy: -559.238
where: short stacking energy: -227.406
Base-Backbone interact. energy: 0.855
local terms energy: -226.815879
where:
bonds (distance) C4'-P energy: -41.655
bonds (distance) P-C4' energy: -40.974
flat angles C4'-P-C4' energy: -49.053
flat angles P-C4'-P energy: -30.131
tors. eta vs tors. theta energy: -65.002
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -726.171081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.171081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.229660 (E_RNA)
where:
Base-Base interactions energy: -519.950
where: short stacking energy: -191.683
Base-Backbone interact. energy: -0.588
local terms energy: -206.691870
where:
bonds (distance) C4'-P energy: -48.535
bonds (distance) P-C4' energy: -43.700
flat angles C4'-P-C4' energy: -40.534
flat angles P-C4'-P energy: -22.419
tors. eta vs tors. theta energy: -51.503
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: 10, replica: 9
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -685.426672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.426672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.005261 (E_RNA)
where:
Base-Base interactions energy: -485.946
where: short stacking energy: -193.696
Base-Backbone interact. energy: -0.097
local terms energy: -201.961837
where:
bonds (distance) C4'-P energy: -45.162
bonds (distance) P-C4' energy: -42.219
flat angles C4'-P-C4' energy: -47.542
flat angles P-C4'-P energy: -20.686
tors. eta vs tors. theta energy: -46.352
Dist. restrs. and SS energy: 2.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -922.827539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.827539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.065525 (E_RNA)
where:
Base-Base interactions energy: -644.822
where: short stacking energy: -261.533
Base-Backbone interact. energy: -0.760
local terms energy: -277.483533
where:
bonds (distance) C4'-P energy: -53.972
bonds (distance) P-C4' energy: -46.236
flat angles C4'-P-C4' energy: -60.597
flat angles P-C4'-P energy: -42.428
tors. eta vs tors. theta energy: -74.251
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -911.666192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.666192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.272305 (E_RNA)
where:
Base-Base interactions energy: -646.406
where: short stacking energy: -275.192
Base-Backbone interact. energy: -1.017
local terms energy: -264.849613
where:
bonds (distance) C4'-P energy: -48.777
bonds (distance) P-C4' energy: -44.725
flat angles C4'-P-C4' energy: -51.255
flat angles P-C4'-P energy: -40.647
tors. eta vs tors. theta energy: -79.445
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: 137
Temperature: 1.000000
Total energy: -861.486395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.486395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.284710 (E_RNA)
where:
Base-Base interactions energy: -608.209
where: short stacking energy: -242.638
Base-Backbone interact. energy: 0.319
local terms energy: -254.395056
where:
bonds (distance) C4'-P energy: -39.778
bonds (distance) P-C4' energy: -50.710
flat angles C4'-P-C4' energy: -55.993
flat angles P-C4'-P energy: -38.578
tors. eta vs tors. theta energy: -69.335
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: 4, replica: 4
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -846.163198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.163198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.694676 (E_RNA)
where:
Base-Base interactions energy: -604.453
where: short stacking energy: -229.230
Base-Backbone interact. energy: 0.672
local terms energy: -242.913421
where:
bonds (distance) C4'-P energy: -46.098
bonds (distance) P-C4' energy: -43.688
flat angles C4'-P-C4' energy: -55.818
flat angles P-C4'-P energy: -37.992
tors. eta vs tors. theta energy: -59.318
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: 5, replica: 2
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -851.350358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.350358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.710092 (E_RNA)
where:
Base-Base interactions energy: -597.138
where: short stacking energy: -253.525
Base-Backbone interact. energy: 1.408
local terms energy: -256.979869
where:
bonds (distance) C4'-P energy: -41.054
bonds (distance) P-C4' energy: -51.336
flat angles C4'-P-C4' energy: -52.713
flat angles P-C4'-P energy: -39.207
tors. eta vs tors. theta energy: -72.669
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: 6, replica: 10
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -827.760825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.760825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.520455 (E_RNA)
where:
Base-Base interactions energy: -574.674
where: short stacking energy: -231.952
Base-Backbone interact. energy: -1.219
local terms energy: -252.627919
where:
bonds (distance) C4'-P energy: -49.496
bonds (distance) P-C4' energy: -46.250
flat angles C4'-P-C4' energy: -58.573
flat angles P-C4'-P energy: -33.060
tors. eta vs tors. theta energy: -65.249
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: 7, replica: 3
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -803.378744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.378744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.135578 (E_RNA)
where:
Base-Base interactions energy: -568.379
where: short stacking energy: -236.951
Base-Backbone interact. energy: -0.150
local terms energy: -235.606888
where:
bonds (distance) C4'-P energy: -39.276
bonds (distance) P-C4' energy: -41.671
flat angles C4'-P-C4' energy: -49.931
flat angles P-C4'-P energy: -40.561
tors. eta vs tors. theta energy: -64.169
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: 8, replica: 7
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -818.755550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.755550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.340293 (E_RNA)
where:
Base-Base interactions energy: -577.334
where: short stacking energy: -245.231
Base-Backbone interact. energy: -1.787
local terms energy: -240.220008
where:
bonds (distance) C4'-P energy: -43.870
bonds (distance) P-C4' energy: -44.203
flat angles C4'-P-C4' energy: -47.554
flat angles P-C4'-P energy: -31.852
tors. eta vs tors. theta energy: -72.741
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: 9, replica: 1
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -710.348527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.348527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.111172 (E_RNA)
where:
Base-Base interactions energy: -492.988
where: short stacking energy: -195.068
Base-Backbone interact. energy: -1.062
local terms energy: -217.060965
where:
bonds (distance) C4'-P energy: -42.127
bonds (distance) P-C4' energy: -41.342
flat angles C4'-P-C4' energy: -42.196
flat angles P-C4'-P energy: -34.354
tors. eta vs tors. theta energy: -57.042
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: 10, replica: 9
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -689.475439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.475439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.437857 (E_RNA)
where:
Base-Base interactions energy: -473.392
where: short stacking energy: -184.724
Base-Backbone interact. energy: -2.495
local terms energy: -216.550705
where:
bonds (distance) C4'-P energy: -41.682
bonds (distance) P-C4' energy: -41.055
flat angles C4'-P-C4' energy: -45.064
flat angles P-C4'-P energy: -36.015
tors. eta vs tors. theta energy: -52.735
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: 1, replica: 5
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -922.204560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.204560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.480361 (E_RNA)
where:
Base-Base interactions energy: -640.472
where: short stacking energy: -266.706
Base-Backbone interact. energy: 0.251
local terms energy: -282.259873
where:
bonds (distance) C4'-P energy: -55.067
bonds (distance) P-C4' energy: -49.115
flat angles C4'-P-C4' energy: -60.121
flat angles P-C4'-P energy: -40.857
tors. eta vs tors. theta energy: -77.100
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -912.628825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.628825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.028337 (E_RNA)
where:
Base-Base interactions energy: -641.786
where: short stacking energy: -274.164
Base-Backbone interact. energy: -1.814
local terms energy: -269.428751
where:
bonds (distance) C4'-P energy: -49.354
bonds (distance) P-C4' energy: -49.681
flat angles C4'-P-C4' energy: -51.223
flat angles P-C4'-P energy: -36.783
tors. eta vs tors. theta energy: -82.387
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -864.163198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.163198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.852688 (E_RNA)
where:
Base-Base interactions energy: -614.311
where: short stacking energy: -252.490
Base-Backbone interact. energy: -0.417
local terms energy: -250.125373
where:
bonds (distance) C4'-P energy: -50.153
bonds (distance) P-C4' energy: -44.773
flat angles C4'-P-C4' energy: -41.074
flat angles P-C4'-P energy: -39.063
tors. eta vs tors. theta energy: -75.062
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: 4
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -839.539415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.539415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.282797 (E_RNA)
where:
Base-Base interactions energy: -600.136
where: short stacking energy: -240.555
Base-Backbone interact. energy: 0.504
local terms energy: -240.650611
where:
bonds (distance) C4'-P energy: -45.766
bonds (distance) P-C4' energy: -51.449
flat angles C4'-P-C4' energy: -50.307
flat angles P-C4'-P energy: -33.582
tors. eta vs tors. theta energy: -59.547
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: 2
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -860.406275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.406275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.385338 (E_RNA)
where:
Base-Base interactions energy: -619.097
where: short stacking energy: -237.869
Base-Backbone interact. energy: -1.872
local terms energy: -240.415779
where:
bonds (distance) C4'-P energy: -41.276
bonds (distance) P-C4' energy: -39.988
flat angles C4'-P-C4' energy: -54.312
flat angles P-C4'-P energy: -36.436
tors. eta vs tors. theta energy: -68.404
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: 6, replica: 10
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -824.544848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.544848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.099664 (E_RNA)
where:
Base-Base interactions energy: -575.841
where: short stacking energy: -242.614
Base-Backbone interact. energy: -0.371
local terms energy: -248.887185
where:
bonds (distance) C4'-P energy: -38.873
bonds (distance) P-C4' energy: -53.481
flat angles C4'-P-C4' energy: -49.327
flat angles P-C4'-P energy: -36.915
tors. eta vs tors. theta energy: -70.292
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -782.370436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.370436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.361178 (E_RNA)
where:
Base-Base interactions energy: -544.150
where: short stacking energy: -221.420
Base-Backbone interact. energy: -1.320
local terms energy: -237.891284
where:
bonds (distance) C4'-P energy: -43.808
bonds (distance) P-C4' energy: -49.222
flat angles C4'-P-C4' energy: -50.614
flat angles P-C4'-P energy: -34.497
tors. eta vs tors. theta energy: -59.750
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: 8, replica: 7
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -753.039667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.039667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.958627 (E_RNA)
where:
Base-Base interactions energy: -551.305
where: short stacking energy: -216.775
Base-Backbone interact. energy: 0.134
local terms energy: -202.787801
where:
bonds (distance) C4'-P energy: -33.117
bonds (distance) P-C4' energy: -34.282
flat angles C4'-P-C4' energy: -42.279
flat angles P-C4'-P energy: -31.307
tors. eta vs tors. theta energy: -61.802
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -701.583586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.583586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.802783 (E_RNA)
where:
Base-Base interactions energy: -494.025
where: short stacking energy: -207.142
Base-Backbone interact. energy: -1.244
local terms energy: -208.534529
where:
bonds (distance) C4'-P energy: -30.875
bonds (distance) P-C4' energy: -47.566
flat angles C4'-P-C4' energy: -49.418
flat angles P-C4'-P energy: -32.119
tors. eta vs tors. theta energy: -48.556
Dist. restrs. and SS energy: 2.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -694.279589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.279589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.862354 (E_RNA)
where:
Base-Base interactions energy: -485.366
where: short stacking energy: -180.358
Base-Backbone interact. energy: -0.935
local terms energy: -209.561589
where:
bonds (distance) C4'-P energy: -43.078
bonds (distance) P-C4' energy: -40.356
flat angles C4'-P-C4' energy: -51.028
flat angles P-C4'-P energy: -28.361
tors. eta vs tors. theta energy: -46.739
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: 1, replica: 5
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -932.409779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.409779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.250015 (E_RNA)
where:
Base-Base interactions energy: -642.329
where: short stacking energy: -270.712
Base-Backbone interact. energy: -0.268
local terms energy: -290.653834
where:
bonds (distance) C4'-P energy: -48.677
bonds (distance) P-C4' energy: -57.861
flat angles C4'-P-C4' energy: -56.927
flat angles P-C4'-P energy: -48.301
tors. eta vs tors. theta energy: -78.888
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: 2, replica: 6
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -946.210324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.210324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.994088 (E_RNA)
where:
Base-Base interactions energy: -663.853
where: short stacking energy: -280.253
Base-Backbone interact. energy: -0.976
local terms energy: -282.165027
where:
bonds (distance) C4'-P energy: -47.491
bonds (distance) P-C4' energy: -51.975
flat angles C4'-P-C4' energy: -57.203
flat angles P-C4'-P energy: -44.276
tors. eta vs tors. theta energy: -81.220
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: 3, replica: 8
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -889.696853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.696853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.034869 (E_RNA)
where:
Base-Base interactions energy: -621.969
where: short stacking energy: -265.720
Base-Backbone interact. energy: -0.485
local terms energy: -267.580955
where:
bonds (distance) C4'-P energy: -55.049
bonds (distance) P-C4' energy: -54.475
flat angles C4'-P-C4' energy: -56.921
flat angles P-C4'-P energy: -27.607
tors. eta vs tors. theta energy: -73.528
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: 4, replica: 2
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -874.492533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.492533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.010738 (E_RNA)
where:
Base-Base interactions energy: -618.083
where: short stacking energy: -260.192
Base-Backbone interact. energy: 0.304
local terms energy: -257.231652
where:
bonds (distance) C4'-P energy: -51.097
bonds (distance) P-C4' energy: -41.407
flat angles C4'-P-C4' energy: -55.942
flat angles P-C4'-P energy: -37.267
tors. eta vs tors. theta energy: -71.519
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: 5, replica: 4
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -829.073598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.073598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.484554 (E_RNA)
where:
Base-Base interactions energy: -585.848
where: short stacking energy: -234.317
Base-Backbone interact. energy: 0.680
local terms energy: -245.316625
where:
bonds (distance) C4'-P energy: -46.163
bonds (distance) P-C4' energy: -49.597
flat angles C4'-P-C4' energy: -57.093
flat angles P-C4'-P energy: -34.652
tors. eta vs tors. theta energy: -57.811
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: 6, replica: 10
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -811.439476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.439476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.977368 (E_RNA)
where:
Base-Base interactions energy: -564.989
where: short stacking energy: -233.193
Base-Backbone interact. energy: -0.980
local terms energy: -247.008334
where:
bonds (distance) C4'-P energy: -47.442
bonds (distance) P-C4' energy: -46.251
flat angles C4'-P-C4' energy: -55.295
flat angles P-C4'-P energy: -33.658
tors. eta vs tors. theta energy: -64.363
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: 7, replica: 3
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -805.015793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.015793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.931529 (E_RNA)
where:
Base-Base interactions energy: -567.449
where: short stacking energy: -225.247
Base-Backbone interact. energy: -1.232
local terms energy: -237.250563
where:
bonds (distance) C4'-P energy: -44.385
bonds (distance) P-C4' energy: -43.422
flat angles C4'-P-C4' energy: -52.123
flat angles P-C4'-P energy: -29.477
tors. eta vs tors. theta energy: -67.844
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: 8, replica: 7
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -746.841797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.841797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.985174 (E_RNA)
where:
Base-Base interactions energy: -535.369
where: short stacking energy: -208.711
Base-Backbone interact. energy: -1.681
local terms energy: -212.935041
where:
bonds (distance) C4'-P energy: -41.798
bonds (distance) P-C4' energy: -35.891
flat angles C4'-P-C4' energy: -49.131
flat angles P-C4'-P energy: -26.227
tors. eta vs tors. theta energy: -59.888
Dist. restrs. and SS energy: 3.143 (S_DIST_RNA)
chem. 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: -726.699159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.699159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.573217 (E_RNA)
where:
Base-Base interactions energy: -530.301
where: short stacking energy: -208.678
Base-Backbone interact. energy: -1.217
local terms energy: -198.054895
where:
bonds (distance) C4'-P energy: -43.955
bonds (distance) P-C4' energy: -37.706
flat angles C4'-P-C4' energy: -45.386
flat angles P-C4'-P energy: -18.369
tors. eta vs tors. theta energy: -52.640
Dist. restrs. and SS energy: 2.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -698.971173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.971173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.693839 (E_RNA)
where:
Base-Base interactions energy: -491.022
where: short stacking energy: -194.172
Base-Backbone interact. energy: 1.141
local terms energy: -212.812889
where:
bonds (distance) C4'-P energy: -42.621
bonds (distance) P-C4' energy: -38.698
flat angles C4'-P-C4' energy: -51.489
flat angles P-C4'-P energy: -29.149
tors. eta vs tors. theta energy: -50.856
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: 6
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -938.039024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.039024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.313771 (E_RNA)
where:
Base-Base interactions energy: -666.457
where: short stacking energy: -271.073
Base-Backbone interact. energy: -0.205
local terms energy: -272.651603
where:
bonds (distance) C4'-P energy: -55.123
bonds (distance) P-C4' energy: -53.301
flat angles C4'-P-C4' energy: -53.104
flat angles P-C4'-P energy: -36.400
tors. eta vs tors. theta energy: -74.725
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: 2, replica: 5
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -915.715367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.715367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.265404 (E_RNA)
where:
Base-Base interactions energy: -639.519
where: short stacking energy: -265.019
Base-Backbone interact. energy: -0.045
local terms energy: -276.702249
where:
bonds (distance) C4'-P energy: -48.763
bonds (distance) P-C4' energy: -48.497
flat angles C4'-P-C4' energy: -56.315
flat angles P-C4'-P energy: -39.914
tors. eta vs tors. theta energy: -83.212
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: 3, replica: 2
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -883.172017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.172017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.014784 (E_RNA)
where:
Base-Base interactions energy: -614.328
where: short stacking energy: -258.666
Base-Backbone interact. energy: -1.054
local terms energy: -268.632838
where:
bonds (distance) C4'-P energy: -48.878
bonds (distance) P-C4' energy: -51.789
flat angles C4'-P-C4' energy: -58.932
flat angles P-C4'-P energy: -36.088
tors. eta vs tors. theta energy: -72.945
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: 4, replica: 8
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -866.842421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.842421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.602259 (E_RNA)
where:
Base-Base interactions energy: -609.466
where: short stacking energy: -260.321
Base-Backbone interact. energy: 0.788
local terms energy: -258.924466
where:
bonds (distance) C4'-P energy: -42.014
bonds (distance) P-C4' energy: -55.421
flat angles C4'-P-C4' energy: -50.825
flat angles P-C4'-P energy: -33.251
tors. eta vs tors. theta energy: -77.414
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: 5, replica: 10
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -842.917595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.917595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.140903 (E_RNA)
where:
Base-Base interactions energy: -582.790
where: short stacking energy: -245.061
Base-Backbone interact. energy: -0.584
local terms energy: -260.766683
where:
bonds (distance) C4'-P energy: -45.181
bonds (distance) P-C4' energy: -45.790
flat angles C4'-P-C4' energy: -58.453
flat angles P-C4'-P energy: -37.855
tors. eta vs tors. theta energy: -73.489
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: 4
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -792.123727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.123727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.298402 (E_RNA)
where:
Base-Base interactions energy: -547.261
where: short stacking energy: -223.071
Base-Backbone interact. energy: 3.267
local terms energy: -250.303905
where:
bonds (distance) C4'-P energy: -44.784
bonds (distance) P-C4' energy: -48.788
flat angles C4'-P-C4' energy: -57.930
flat angles P-C4'-P energy: -34.363
tors. eta vs tors. theta energy: -64.439
Dist. restrs. and SS energy: 2.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 140
Temperature: 1.200000
Total energy: -772.079145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.079145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.617222 (E_RNA)
where:
Base-Base interactions energy: -552.082
where: short stacking energy: -219.073
Base-Backbone interact. energy: -0.813
local terms energy: -219.722178
where:
bonds (distance) C4'-P energy: -40.696
bonds (distance) P-C4' energy: -41.876
flat angles C4'-P-C4' energy: -47.080
flat angles P-C4'-P energy: -31.851
tors. eta vs tors. theta energy: -58.219
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -729.315627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.315627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.941186 (E_RNA)
where:
Base-Base interactions energy: -499.298
where: short stacking energy: -192.414
Base-Backbone interact. energy: -0.616
local terms energy: -232.027474
where:
bonds (distance) C4'-P energy: -48.423
bonds (distance) P-C4' energy: -47.106
flat angles C4'-P-C4' energy: -51.581
flat angles P-C4'-P energy: -30.774
tors. eta vs tors. theta energy: -54.144
Dist. restrs. and SS energy: 2.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -729.173739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.173739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.936596 (E_RNA)
where:
Base-Base interactions energy: -533.621
where: short stacking energy: -207.831
Base-Backbone interact. energy: 1.997
local terms energy: -198.313185
where:
bonds (distance) C4'-P energy: -33.712
bonds (distance) P-C4' energy: -44.476
flat angles C4'-P-C4' energy: -44.097
flat angles P-C4'-P energy: -26.751
tors. eta vs tors. theta energy: -49.276
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: 10, replica: 1
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -711.094756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.094756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.892939 (E_RNA)
where:
Base-Base interactions energy: -505.687
where: short stacking energy: -200.744
Base-Backbone interact. energy: -0.639
local terms energy: -205.566807
where:
bonds (distance) C4'-P energy: -29.543
bonds (distance) P-C4' energy: -38.397
flat angles C4'-P-C4' energy: -50.961
flat angles P-C4'-P energy: -25.339
tors. eta vs tors. theta energy: -61.326
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -953.701868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.701868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.440624 (E_RNA)
where:
Base-Base interactions energy: -663.327
where: short stacking energy: -268.440
Base-Backbone interact. energy: -0.078
local terms energy: -291.036356
where:
bonds (distance) C4'-P energy: -55.193
bonds (distance) P-C4' energy: -56.880
flat angles C4'-P-C4' energy: -60.912
flat angles P-C4'-P energy: -41.741
tors. eta vs tors. theta energy: -76.311
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: 2, replica: 5
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -900.710494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.710494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.382766 (E_RNA)
where:
Base-Base interactions energy: -629.681
where: short stacking energy: -276.062
Base-Backbone interact. energy: -0.177
local terms energy: -271.524504
where:
bonds (distance) C4'-P energy: -48.488
bonds (distance) P-C4' energy: -52.187
flat angles C4'-P-C4' energy: -59.588
flat angles P-C4'-P energy: -35.054
tors. eta vs tors. theta energy: -76.208
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: 2
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -872.270495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.270495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.939617 (E_RNA)
where:
Base-Base interactions energy: -620.413
where: short stacking energy: -245.240
Base-Backbone interact. energy: -0.771
local terms energy: -251.755703
where:
bonds (distance) C4'-P energy: -52.458
bonds (distance) P-C4' energy: -39.297
flat angles C4'-P-C4' energy: -52.764
flat angles P-C4'-P energy: -41.053
tors. eta vs tors. theta energy: -66.184
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: 4, replica: 10
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -865.968289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.968289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.407810 (E_RNA)
where:
Base-Base interactions energy: -620.622
where: short stacking energy: -251.634
Base-Backbone interact. energy: -0.487
local terms energy: -245.298970
where:
bonds (distance) C4'-P energy: -47.571
bonds (distance) P-C4' energy: -39.760
flat angles C4'-P-C4' energy: -50.261
flat angles P-C4'-P energy: -38.310
tors. eta vs tors. theta energy: -69.397
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -861.100469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.100469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.506743 (E_RNA)
where:
Base-Base interactions energy: -602.265
where: short stacking energy: -253.194
Base-Backbone interact. energy: -1.458
local terms energy: -257.783424
where:
bonds (distance) C4'-P energy: -35.856
bonds (distance) P-C4' energy: -52.148
flat angles C4'-P-C4' energy: -53.474
flat angles P-C4'-P energy: -39.411
tors. eta vs tors. theta energy: -76.894
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -827.590498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.590498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.451209 (E_RNA)
where:
Base-Base interactions energy: -579.295
where: short stacking energy: -229.724
Base-Backbone interact. energy: -1.083
local terms energy: -248.074024
where:
bonds (distance) C4'-P energy: -43.617
bonds (distance) P-C4' energy: -49.660
flat angles C4'-P-C4' energy: -50.769
flat angles P-C4'-P energy: -40.145
tors. eta vs tors. theta energy: -63.883
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -775.211050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.211050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.567525 (E_RNA)
where:
Base-Base interactions energy: -538.128
where: short stacking energy: -222.996
Base-Backbone interact. energy: 1.732
local terms energy: -239.171587
where:
bonds (distance) C4'-P energy: -49.491
bonds (distance) P-C4' energy: -42.545
flat angles C4'-P-C4' energy: -56.097
flat angles P-C4'-P energy: -32.106
tors. eta vs tors. theta energy: -58.932
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: 8, replica: 9
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -736.215559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.215559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.105104 (E_RNA)
where:
Base-Base interactions energy: -509.682
where: short stacking energy: -191.835
Base-Backbone interact. energy: 0.018
local terms energy: -229.440325
where:
bonds (distance) C4'-P energy: -36.291
bonds (distance) P-C4' energy: -46.841
flat angles C4'-P-C4' energy: -53.675
flat angles P-C4'-P energy: -37.015
tors. eta vs tors. theta energy: -55.617
Dist. restrs. and SS energy: 2.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -713.183676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.183676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.539875 (E_RNA)
where:
Base-Base interactions energy: -497.922
where: short stacking energy: -190.730
Base-Backbone interact. energy: -1.843
local terms energy: -214.774964
where:
bonds (distance) C4'-P energy: -39.229
bonds (distance) P-C4' energy: -49.852
flat angles C4'-P-C4' energy: -50.703
flat angles P-C4'-P energy: -33.819
tors. eta vs tors. theta energy: -41.173
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: 10, replica: 1
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -682.233450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.233450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.479859 (E_RNA)
where:
Base-Base interactions energy: -485.128
where: short stacking energy: -204.500
Base-Backbone interact. energy: 0.441
local terms energy: -199.792491
where:
bonds (distance) C4'-P energy: -34.686
bonds (distance) P-C4' energy: -50.487
flat angles C4'-P-C4' energy: -33.293
flat angles P-C4'-P energy: -33.885
tors. eta vs tors. theta energy: -47.442
Dist. restrs. and SS energy: 2.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -921.222990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.222990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.516990 (E_RNA)
where:
Base-Base interactions energy: -641.744
where: short stacking energy: -270.849
Base-Backbone interact. energy: -0.189
local terms energy: -279.584087
where:
bonds (distance) C4'-P energy: -49.956
bonds (distance) P-C4' energy: -56.727
flat angles C4'-P-C4' energy: -52.982
flat angles P-C4'-P energy: -42.751
tors. eta vs tors. theta energy: -77.168
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -903.868789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.868789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.493156 (E_RNA)
where:
Base-Base interactions energy: -625.842
where: short stacking energy: -261.293
Base-Backbone interact. energy: -0.546
local terms energy: -278.105163
where:
bonds (distance) C4'-P energy: -50.611
bonds (distance) P-C4' energy: -50.020
flat angles C4'-P-C4' energy: -59.184
flat angles P-C4'-P energy: -42.063
tors. eta vs tors. theta energy: -76.227
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: 3, replica: 2
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -865.980046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.980046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.377932 (E_RNA)
where:
Base-Base interactions energy: -609.284
where: short stacking energy: -254.865
Base-Backbone interact. energy: -0.905
local terms energy: -256.189796
where:
bonds (distance) C4'-P energy: -46.009
bonds (distance) P-C4' energy: -47.204
flat angles C4'-P-C4' energy: -55.435
flat angles P-C4'-P energy: -41.005
tors. eta vs tors. theta energy: -66.537
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -856.265055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.265055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.968950 (E_RNA)
where:
Base-Base interactions energy: -609.936
where: short stacking energy: -246.205
Base-Backbone interact. energy: -1.480
local terms energy: -245.552936
where:
bonds (distance) C4'-P energy: -44.226
bonds (distance) P-C4' energy: -47.855
flat angles C4'-P-C4' energy: -54.962
flat angles P-C4'-P energy: -31.246
tors. eta vs tors. theta energy: -67.264
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: 5, replica: 4
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -827.946507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.946507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.718902 (E_RNA)
where:
Base-Base interactions energy: -587.630
where: short stacking energy: -214.994
Base-Backbone interact. energy: -0.686
local terms energy: -240.403080
where:
bonds (distance) C4'-P energy: -50.912
bonds (distance) P-C4' energy: -51.280
flat angles C4'-P-C4' energy: -49.215
flat angles P-C4'-P energy: -26.866
tors. eta vs tors. theta energy: -62.130
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: 8
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -825.227219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.227219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.141115 (E_RNA)
where:
Base-Base interactions energy: -595.264
where: short stacking energy: -244.071
Base-Backbone interact. energy: -0.105
local terms energy: -230.772267
where:
bonds (distance) C4'-P energy: -38.897
bonds (distance) P-C4' energy: -38.105
flat angles C4'-P-C4' energy: -51.786
flat angles P-C4'-P energy: -33.061
tors. eta vs tors. theta energy: -68.924
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: 7, replica: 9
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -790.699785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.699785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.236222 (E_RNA)
where:
Base-Base interactions energy: -549.929
where: short stacking energy: -230.652
Base-Backbone interact. energy: -0.298
local terms energy: -242.009095
where:
bonds (distance) C4'-P energy: -40.825
bonds (distance) P-C4' energy: -53.987
flat angles C4'-P-C4' energy: -49.918
flat angles P-C4'-P energy: -34.775
tors. eta vs tors. theta energy: -62.503
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: 8, replica: 7
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -756.693620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.693620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.623451 (E_RNA)
where:
Base-Base interactions energy: -527.665
where: short stacking energy: -233.531
Base-Backbone interact. energy: -0.463
local terms energy: -233.495344
where:
bonds (distance) C4'-P energy: -47.117
bonds (distance) P-C4' energy: -42.078
flat angles C4'-P-C4' energy: -52.168
flat angles P-C4'-P energy: -29.137
tors. eta vs tors. theta energy: -62.996
Dist. restrs. and SS energy: 4.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -730.539174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.539174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.109124 (E_RNA)
where:
Base-Base interactions energy: -539.980
where: short stacking energy: -201.689
Base-Backbone interact. energy: 0.465
local terms energy: -192.594382
where:
bonds (distance) C4'-P energy: -40.685
bonds (distance) P-C4' energy: -35.773
flat angles C4'-P-C4' energy: -49.909
flat angles P-C4'-P energy: -18.919
tors. eta vs tors. theta energy: -47.308
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: 10, replica: 1
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -661.563410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.563410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.631796 (E_RNA)
where:
Base-Base interactions energy: -479.386
where: short stacking energy: -186.194
Base-Backbone interact. energy: -0.685
local terms energy: -184.560351
where:
bonds (distance) C4'-P energy: -42.731
bonds (distance) P-C4' energy: -28.945
flat angles C4'-P-C4' energy: -35.596
flat angles P-C4'-P energy: -29.534
tors. eta vs tors. theta energy: -47.754
Dist. restrs. and SS energy: 3.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -934.113014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.113014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.699665 (E_RNA)
where:
Base-Base interactions energy: -644.992
where: short stacking energy: -274.805
Base-Backbone interact. energy: -0.194
local terms energy: -289.513222
where:
bonds (distance) C4'-P energy: -55.908
bonds (distance) P-C4' energy: -51.199
flat angles C4'-P-C4' energy: -58.487
flat angles P-C4'-P energy: -39.471
tors. eta vs tors. theta energy: -84.449
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: 2, replica: 2
=====================================
Write number: 143
Temperature: 0.950000
Total energy: -890.128028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.128028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.503149 (E_RNA)
where:
Base-Base interactions energy: -624.586
where: short stacking energy: -248.539
Base-Backbone interact. energy: -1.093
local terms energy: -266.824478
where:
bonds (distance) C4'-P energy: -53.455
bonds (distance) P-C4' energy: -44.718
flat angles C4'-P-C4' energy: -59.825
flat angles P-C4'-P energy: -42.261
tors. eta vs tors. theta energy: -66.565
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: 3, replica: 6
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -894.632480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.632480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.588150 (E_RNA)
where:
Base-Base interactions energy: -633.139
where: short stacking energy: -261.074
Base-Backbone interact. energy: 1.058
local terms energy: -263.507451
where:
bonds (distance) C4'-P energy: -41.652
bonds (distance) P-C4' energy: -52.854
flat angles C4'-P-C4' energy: -54.236
flat angles P-C4'-P energy: -36.293
tors. eta vs tors. theta energy: -78.473
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: 4, replica: 10
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -872.215518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.215518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.424252 (E_RNA)
where:
Base-Base interactions energy: -622.585
where: short stacking energy: -245.203
Base-Backbone interact. energy: 1.312
local terms energy: -252.152001
where:
bonds (distance) C4'-P energy: -51.774
bonds (distance) P-C4' energy: -41.830
flat angles C4'-P-C4' energy: -50.735
flat angles P-C4'-P energy: -35.235
tors. eta vs tors. theta energy: -72.577
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: 5, replica: 4
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -812.737507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.737507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.969184 (E_RNA)
where:
Base-Base interactions energy: -578.791
where: short stacking energy: -231.756
Base-Backbone interact. energy: -0.443
local terms energy: -234.735593
where:
bonds (distance) C4'-P energy: -42.412
bonds (distance) P-C4' energy: -43.296
flat angles C4'-P-C4' energy: -55.854
flat angles P-C4'-P energy: -29.235
tors. eta vs tors. theta energy: -63.939
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: 8
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -811.302599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.302599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.654912 (E_RNA)
where:
Base-Base interactions energy: -573.065
where: short stacking energy: -223.492
Base-Backbone interact. energy: -0.263
local terms energy: -238.326643
where:
bonds (distance) C4'-P energy: -53.218
bonds (distance) P-C4' energy: -45.065
flat angles C4'-P-C4' energy: -49.881
flat angles P-C4'-P energy: -30.030
tors. eta vs tors. theta energy: -60.132
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -789.599744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.599744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.035102 (E_RNA)
where:
Base-Base interactions energy: -586.593
where: short stacking energy: -230.878
Base-Backbone interact. energy: -1.186
local terms energy: -202.255546
where:
bonds (distance) C4'-P energy: -32.857
bonds (distance) P-C4' energy: -43.081
flat angles C4'-P-C4' energy: -45.107
flat angles P-C4'-P energy: -26.649
tors. eta vs tors. theta energy: -54.562
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: 8, replica: 3
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -753.192198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.192198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.832085 (E_RNA)
where:
Base-Base interactions energy: -539.446
where: short stacking energy: -211.380
Base-Backbone interact. energy: -1.084
local terms energy: -213.301533
where:
bonds (distance) C4'-P energy: -36.177
bonds (distance) P-C4' energy: -38.574
flat angles C4'-P-C4' energy: -55.120
flat angles P-C4'-P energy: -33.063
tors. eta vs tors. theta energy: -50.367
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: 7
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -750.851625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.851625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.973831 (E_RNA)
where:
Base-Base interactions energy: -528.355
where: short stacking energy: -225.924
Base-Backbone interact. energy: 2.676
local terms energy: -226.294278
where:
bonds (distance) C4'-P energy: -35.777
bonds (distance) P-C4' energy: -46.836
flat angles C4'-P-C4' energy: -53.005
flat angles P-C4'-P energy: -31.248
tors. eta vs tors. theta energy: -59.428
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: 10, replica: 1
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -660.426838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.426838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.400481 (E_RNA)
where:
Base-Base interactions energy: -455.947
where: short stacking energy: -166.017
Base-Backbone interact. energy: -0.562
local terms energy: -205.890750
where:
bonds (distance) C4'-P energy: -46.968
bonds (distance) P-C4' energy: -42.679
flat angles C4'-P-C4' energy: -52.531
flat angles P-C4'-P energy: -20.940
tors. eta vs tors. theta energy: -42.773
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: 1, replica: 5
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -922.158024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.158024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.550669 (E_RNA)
where:
Base-Base interactions energy: -639.146
where: short stacking energy: -269.488
Base-Backbone interact. energy: -0.420
local terms energy: -282.984930
where:
bonds (distance) C4'-P energy: -50.932
bonds (distance) P-C4' energy: -53.928
flat angles C4'-P-C4' energy: -58.340
flat angles P-C4'-P energy: -39.179
tors. eta vs tors. theta energy: -80.605
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -906.131879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.131879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.669529 (E_RNA)
where:
Base-Base interactions energy: -632.939
where: short stacking energy: -261.010
Base-Backbone interact. energy: -0.163
local terms energy: -273.567300
where:
bonds (distance) C4'-P energy: -53.074
bonds (distance) P-C4' energy: -53.691
flat angles C4'-P-C4' energy: -49.692
flat angles P-C4'-P energy: -38.309
tors. eta vs tors. theta energy: -78.802
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: 3, replica: 10
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -878.762625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.762625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.236047 (E_RNA)
where:
Base-Base interactions energy: -601.873
where: short stacking energy: -241.927
Base-Backbone interact. energy: -0.158
local terms energy: -278.204606
where:
bonds (distance) C4'-P energy: -51.054
bonds (distance) P-C4' energy: -51.839
flat angles C4'-P-C4' energy: -60.192
flat angles P-C4'-P energy: -44.801
tors. eta vs tors. theta energy: -70.318
Dist. restrs. and SS energy: 1.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -862.396720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.396720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.634655 (E_RNA)
where:
Base-Base interactions energy: -609.469
where: short stacking energy: -258.315
Base-Backbone interact. energy: -0.329
local terms energy: -252.836673
where:
bonds (distance) C4'-P energy: -45.361
bonds (distance) P-C4' energy: -50.592
flat angles C4'-P-C4' energy: -50.234
flat angles P-C4'-P energy: -33.074
tors. eta vs tors. theta energy: -73.575
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -815.554218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.554218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.690841 (E_RNA)
where:
Base-Base interactions energy: -563.070
where: short stacking energy: -232.530
Base-Backbone interact. energy: -0.403
local terms energy: -253.217831
where:
bonds (distance) C4'-P energy: -48.146
bonds (distance) P-C4' energy: -48.991
flat angles C4'-P-C4' energy: -54.469
flat angles P-C4'-P energy: -38.633
tors. eta vs tors. theta energy: -62.979
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: 6, replica: 8
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -804.471515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.471515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.068501 (E_RNA)
where:
Base-Base interactions energy: -565.134
where: short stacking energy: -233.925
Base-Backbone interact. energy: 0.382
local terms energy: -240.317078
where:
bonds (distance) C4'-P energy: -41.482
bonds (distance) P-C4' energy: -53.665
flat angles C4'-P-C4' energy: -45.038
flat angles P-C4'-P energy: -33.955
tors. eta vs tors. theta energy: -66.178
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: 7, replica: 9
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -824.264299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.264299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.642793 (E_RNA)
where:
Base-Base interactions energy: -571.478
where: short stacking energy: -243.104
Base-Backbone interact. energy: -0.752
local terms energy: -252.413028
where:
bonds (distance) C4'-P energy: -50.115
bonds (distance) P-C4' energy: -46.273
flat angles C4'-P-C4' energy: -47.917
flat angles P-C4'-P energy: -35.208
tors. eta vs tors. theta energy: -72.899
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -774.673031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.673031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.327016 (E_RNA)
where:
Base-Base interactions energy: -553.808
where: short stacking energy: -223.071
Base-Backbone interact. energy: -0.791
local terms energy: -220.728613
where:
bonds (distance) C4'-P energy: -51.044
bonds (distance) P-C4' energy: -41.271
flat angles C4'-P-C4' energy: -34.396
flat angles P-C4'-P energy: -31.960
tors. eta vs tors. theta energy: -62.057
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -717.251566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.251566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.108424 (E_RNA)
where:
Base-Base interactions energy: -500.014
where: short stacking energy: -202.930
Base-Backbone interact. energy: -1.003
local terms energy: -217.090833
where:
bonds (distance) C4'-P energy: -39.492
bonds (distance) P-C4' energy: -49.677
flat angles C4'-P-C4' energy: -43.560
flat angles P-C4'-P energy: -29.564
tors. eta vs tors. theta energy: -54.797
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: 10, replica: 1
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -692.231308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.231308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.970311 (E_RNA)
where:
Base-Base interactions energy: -475.103
where: short stacking energy: -187.879
Base-Backbone interact. energy: -1.243
local terms energy: -217.625198
where:
bonds (distance) C4'-P energy: -44.707
bonds (distance) P-C4' energy: -49.629
flat angles C4'-P-C4' energy: -47.976
flat angles P-C4'-P energy: -28.743
tors. eta vs tors. theta energy: -46.571
Dist. restrs. and SS energy: 1.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -923.157288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.157288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.669908 (E_RNA)
where:
Base-Base interactions energy: -647.281
where: short stacking energy: -272.037
Base-Backbone interact. energy: -1.038
local terms energy: -275.350875
where:
bonds (distance) C4'-P energy: -47.524
bonds (distance) P-C4' energy: -56.159
flat angles C4'-P-C4' energy: -58.191
flat angles P-C4'-P energy: -35.922
tors. eta vs tors. theta energy: -77.555
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: 10
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -897.784261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.784261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.426705 (E_RNA)
where:
Base-Base interactions energy: -629.736
where: short stacking energy: -251.885
Base-Backbone interact. energy: -0.231
local terms energy: -268.459247
where:
bonds (distance) C4'-P energy: -48.171
bonds (distance) P-C4' energy: -49.732
flat angles C4'-P-C4' energy: -58.068
flat angles P-C4'-P energy: -41.505
tors. eta vs tors. theta energy: -70.983
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: 2
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -890.170050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.170050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.728206 (E_RNA)
where:
Base-Base interactions energy: -642.786
where: short stacking energy: -262.037
Base-Backbone interact. energy: -0.331
local terms energy: -247.610485
where:
bonds (distance) C4'-P energy: -47.501
bonds (distance) P-C4' energy: -42.147
flat angles C4'-P-C4' energy: -58.393
flat angles P-C4'-P energy: -29.642
tors. eta vs tors. theta energy: -69.929
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -859.723755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.723755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.405346 (E_RNA)
where:
Base-Base interactions energy: -605.025
where: short stacking energy: -254.355
Base-Backbone interact. energy: 0.224
local terms energy: -255.604279
where:
bonds (distance) C4'-P energy: -45.919
bonds (distance) P-C4' energy: -47.283
flat angles C4'-P-C4' energy: -57.323
flat angles P-C4'-P energy: -37.435
tors. eta vs tors. theta energy: -67.643
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: 5, replica: 4
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -829.848145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.848145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.158549 (E_RNA)
where:
Base-Base interactions energy: -589.848
where: short stacking energy: -244.858
Base-Backbone interact. energy: -0.953
local terms energy: -239.358274
where:
bonds (distance) C4'-P energy: -39.528
bonds (distance) P-C4' energy: -43.584
flat angles C4'-P-C4' energy: -51.489
flat angles P-C4'-P energy: -39.064
tors. eta vs tors. theta energy: -65.692
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -818.331545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.331545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.971045 (E_RNA)
where:
Base-Base interactions energy: -583.677
where: short stacking energy: -248.089
Base-Backbone interact. energy: -0.362
local terms energy: -234.931654
where:
bonds (distance) C4'-P energy: -36.229
bonds (distance) P-C4' energy: -47.193
flat angles C4'-P-C4' energy: -54.377
flat angles P-C4'-P energy: -30.664
tors. eta vs tors. theta energy: -66.468
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: 7, replica: 8
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -773.883967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.883967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.098946 (E_RNA)
where:
Base-Base interactions energy: -547.487
where: short stacking energy: -225.176
Base-Backbone interact. energy: -0.337
local terms energy: -226.274760
where:
bonds (distance) C4'-P energy: -41.783
bonds (distance) P-C4' energy: -42.548
flat angles C4'-P-C4' energy: -41.097
flat angles P-C4'-P energy: -35.221
tors. eta vs tors. theta energy: -65.626
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: 8, replica: 3
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -779.099127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.099127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.289401 (E_RNA)
where:
Base-Base interactions energy: -544.841
where: short stacking energy: -206.335
Base-Backbone interact. energy: -1.969
local terms energy: -233.479189
where:
bonds (distance) C4'-P energy: -39.915
bonds (distance) P-C4' energy: -43.921
flat angles C4'-P-C4' energy: -55.382
flat angles P-C4'-P energy: -32.755
tors. eta vs tors. theta energy: -61.507
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: 9, replica: 7
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -689.110427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.110427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.639673 (E_RNA)
where:
Base-Base interactions energy: -490.993
where: short stacking energy: -205.895
Base-Backbone interact. energy: -0.939
local terms energy: -198.707211
where:
bonds (distance) C4'-P energy: -40.647
bonds (distance) P-C4' energy: -45.163
flat angles C4'-P-C4' energy: -48.065
flat angles P-C4'-P energy: -14.394
tors. eta vs tors. theta energy: -50.438
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: 10, replica: 1
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -688.749523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.749523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.826919 (E_RNA)
where:
Base-Base interactions energy: -480.931
where: short stacking energy: -215.707
Base-Backbone interact. energy: -0.267
local terms energy: -212.629233
where:
bonds (distance) C4'-P energy: -41.628
bonds (distance) P-C4' energy: -39.441
flat angles C4'-P-C4' energy: -51.095
flat angles P-C4'-P energy: -28.056
tors. eta vs tors. theta energy: -52.410
Dist. restrs. and SS energy: 5.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -936.308926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.308926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.021018 (E_RNA)
where:
Base-Base interactions energy: -641.734
where: short stacking energy: -258.328
Base-Backbone interact. energy: -1.364
local terms energy: -293.923318
where:
bonds (distance) C4'-P energy: -58.132
bonds (distance) P-C4' energy: -58.335
flat angles C4'-P-C4' energy: -56.640
flat angles P-C4'-P energy: -45.434
tors. eta vs tors. theta energy: -75.383
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: 2, replica: 5
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -920.330291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.330291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.563306 (E_RNA)
where:
Base-Base interactions energy: -641.147
where: short stacking energy: -277.390
Base-Backbone interact. energy: 0.261
local terms energy: -279.678033
where:
bonds (distance) C4'-P energy: -53.806
bonds (distance) P-C4' energy: -43.472
flat angles C4'-P-C4' energy: -62.643
flat angles P-C4'-P energy: -45.413
tors. eta vs tors. theta energy: -74.344
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -887.078407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.078407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.838652 (E_RNA)
where:
Base-Base interactions energy: -627.560
where: short stacking energy: -263.599
Base-Backbone interact. energy: -0.380
local terms energy: -259.898733
where:
bonds (distance) C4'-P energy: -50.640
bonds (distance) P-C4' energy: -43.970
flat angles C4'-P-C4' energy: -59.135
flat angles P-C4'-P energy: -29.409
tors. eta vs tors. theta energy: -76.744
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: 6
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -868.362771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.362771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.960374 (E_RNA)
where:
Base-Base interactions energy: -606.907
where: short stacking energy: -260.480
Base-Backbone interact. energy: -0.105
local terms energy: -261.947553
where:
bonds (distance) C4'-P energy: -42.063
bonds (distance) P-C4' energy: -45.108
flat angles C4'-P-C4' energy: -55.885
flat angles P-C4'-P energy: -44.103
tors. eta vs tors. theta energy: -74.789
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: 146
Temperature: 1.100000
Total energy: -843.841872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.841872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.735282 (E_RNA)
where:
Base-Base interactions energy: -593.131
where: short stacking energy: -231.908
Base-Backbone interact. energy: -0.198
local terms energy: -251.406117
where:
bonds (distance) C4'-P energy: -46.575
bonds (distance) P-C4' energy: -49.317
flat angles C4'-P-C4' energy: -58.522
flat angles P-C4'-P energy: -35.905
tors. eta vs tors. theta energy: -61.087
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: 4
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -792.881201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.881201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.331965 (E_RNA)
where:
Base-Base interactions energy: -553.915
where: short stacking energy: -228.318
Base-Backbone interact. energy: -1.022
local terms energy: -239.395173
where:
bonds (distance) C4'-P energy: -42.125
bonds (distance) P-C4' energy: -42.957
flat angles C4'-P-C4' energy: -56.737
flat angles P-C4'-P energy: -39.427
tors. eta vs tors. theta energy: -58.149
Dist. restrs. and SS energy: 1.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -807.901336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.901336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.808827 (E_RNA)
where:
Base-Base interactions energy: -577.724
where: short stacking energy: -241.787
Base-Backbone interact. energy: -0.046
local terms energy: -231.038854
where:
bonds (distance) C4'-P energy: -43.532
bonds (distance) P-C4' energy: -42.714
flat angles C4'-P-C4' energy: -42.529
flat angles P-C4'-P energy: -39.642
tors. eta vs tors. theta energy: -62.623
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: 8, replica: 8
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -737.342914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.342914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.189465 (E_RNA)
where:
Base-Base interactions energy: -522.461
where: short stacking energy: -206.693
Base-Backbone interact. energy: -0.164
local terms energy: -215.564461
where:
bonds (distance) C4'-P energy: -39.993
bonds (distance) P-C4' energy: -48.956
flat angles C4'-P-C4' energy: -42.897
flat angles P-C4'-P energy: -27.348
tors. eta vs tors. theta energy: -56.370
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: 9, replica: 1
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -704.303649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.303649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.438106 (E_RNA)
where:
Base-Base interactions energy: -491.307
where: short stacking energy: -200.881
Base-Backbone interact. energy: 0.275
local terms energy: -214.406174
where:
bonds (distance) C4'-P energy: -35.463
bonds (distance) P-C4' energy: -50.215
flat angles C4'-P-C4' energy: -40.686
flat angles P-C4'-P energy: -29.749
tors. eta vs tors. theta energy: -58.293
Dist. restrs. and SS energy: 1.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -654.252933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.252933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.821782 (E_RNA)
where:
Base-Base interactions energy: -457.929
where: short stacking energy: -173.515
Base-Backbone interact. energy: 0.740
local terms energy: -197.632847
where:
bonds (distance) C4'-P energy: -44.991
bonds (distance) P-C4' energy: -49.423
flat angles C4'-P-C4' energy: -40.473
flat angles P-C4'-P energy: -24.052
tors. eta vs tors. theta energy: -38.694
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -937.283158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.283158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.604348 (E_RNA)
where:
Base-Base interactions energy: -648.298
where: short stacking energy: -278.247
Base-Backbone interact. energy: -0.974
local terms energy: -288.331950
where:
bonds (distance) C4'-P energy: -49.846
bonds (distance) P-C4' energy: -55.194
flat angles C4'-P-C4' energy: -58.558
flat angles P-C4'-P energy: -44.664
tors. eta vs tors. theta energy: -80.071
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -901.598771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.598771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.605341 (E_RNA)
where:
Base-Base interactions energy: -632.180
where: short stacking energy: -265.191
Base-Backbone interact. energy: -0.267
local terms energy: -270.157930
where:
bonds (distance) C4'-P energy: -53.369
bonds (distance) P-C4' energy: -50.429
flat angles C4'-P-C4' energy: -54.983
flat angles P-C4'-P energy: -35.506
tors. eta vs tors. theta energy: -75.871
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: 5
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -875.927773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.927773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.695757 (E_RNA)
where:
Base-Base interactions energy: -623.035
where: short stacking energy: -256.226
Base-Backbone interact. energy: 0.805
local terms energy: -254.464865
where:
bonds (distance) C4'-P energy: -48.106
bonds (distance) P-C4' energy: -46.894
flat angles C4'-P-C4' energy: -49.211
flat angles P-C4'-P energy: -35.072
tors. eta vs tors. theta energy: -75.181
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -877.936281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.936281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.620553 (E_RNA)
where:
Base-Base interactions energy: -627.537
where: short stacking energy: -253.658
Base-Backbone interact. energy: -0.473
local terms energy: -250.610670
where:
bonds (distance) C4'-P energy: -43.488
bonds (distance) P-C4' energy: -49.933
flat angles C4'-P-C4' energy: -49.526
flat angles P-C4'-P energy: -34.760
tors. eta vs tors. theta energy: -72.904
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: 9
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -842.380758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.380758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.974060 (E_RNA)
where:
Base-Base interactions energy: -587.218
where: short stacking energy: -245.075
Base-Backbone interact. energy: -0.127
local terms energy: -255.629516
where:
bonds (distance) C4'-P energy: -42.297
bonds (distance) P-C4' energy: -51.800
flat angles C4'-P-C4' energy: -51.204
flat angles P-C4'-P energy: -37.527
tors. eta vs tors. theta energy: -72.802
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -802.318398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.318398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.629966 (E_RNA)
where:
Base-Base interactions energy: -562.087
where: short stacking energy: -226.037
Base-Backbone interact. energy: -0.811
local terms energy: -240.732485
where:
bonds (distance) C4'-P energy: -44.158
bonds (distance) P-C4' energy: -38.645
flat angles C4'-P-C4' energy: -56.758
flat angles P-C4'-P energy: -34.849
tors. eta vs tors. theta energy: -66.323
Dist. restrs. and SS energy: 1.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -774.446436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.446436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.496661 (E_RNA)
where:
Base-Base interactions energy: -546.630
where: short stacking energy: -228.950
Base-Backbone interact. energy: -0.228
local terms energy: -229.639096
where:
bonds (distance) C4'-P energy: -50.415
bonds (distance) P-C4' energy: -46.505
flat angles C4'-P-C4' energy: -37.173
flat angles P-C4'-P energy: -35.271
tors. eta vs tors. theta energy: -60.276
Dist. restrs. and SS energy: 2.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -721.474477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.474477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.412969 (E_RNA)
where:
Base-Base interactions energy: -504.475
where: short stacking energy: -207.984
Base-Backbone interact. energy: -0.551
local terms energy: -220.386412
where:
bonds (distance) C4'-P energy: -32.848
bonds (distance) P-C4' energy: -45.721
flat angles C4'-P-C4' energy: -47.630
flat angles P-C4'-P energy: -37.876
tors. eta vs tors. theta energy: -56.311
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: 8
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -712.810757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.810757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.101661 (E_RNA)
where:
Base-Base interactions energy: -503.342
where: short stacking energy: -207.968
Base-Backbone interact. energy: 0.610
local terms energy: -211.369429
where:
bonds (distance) C4'-P energy: -39.329
bonds (distance) P-C4' energy: -54.103
flat angles C4'-P-C4' energy: -48.732
flat angles P-C4'-P energy: -18.968
tors. eta vs tors. theta energy: -50.238
Dist. restrs. and SS energy: 1.291 (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: 7
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -676.810340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.810340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.186186 (E_RNA)
where:
Base-Base interactions energy: -477.387
where: short stacking energy: -189.897
Base-Backbone interact. energy: -0.828
local terms energy: -199.971584
where:
bonds (distance) C4'-P energy: -41.768
bonds (distance) P-C4' energy: -41.741
flat angles C4'-P-C4' energy: -41.485
flat angles P-C4'-P energy: -29.672
tors. eta vs tors. theta energy: -45.305
Dist. restrs. and SS energy: 1.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -917.963060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.963060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.243909 (E_RNA)
where:
Base-Base interactions energy: -644.706
where: short stacking energy: -271.223
Base-Backbone interact. energy: -0.560
local terms energy: -273.978283
where:
bonds (distance) C4'-P energy: -52.834
bonds (distance) P-C4' energy: -50.153
flat angles C4'-P-C4' energy: -54.072
flat angles P-C4'-P energy: -40.106
tors. eta vs tors. theta energy: -76.813
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: 2, replica: 10
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -903.486982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.486982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.111052 (E_RNA)
where:
Base-Base interactions energy: -627.939
where: short stacking energy: -270.144
Base-Backbone interact. energy: -0.372
local terms energy: -275.800334
where:
bonds (distance) C4'-P energy: -50.969
bonds (distance) P-C4' energy: -46.952
flat angles C4'-P-C4' energy: -54.041
flat angles P-C4'-P energy: -43.426
tors. eta vs tors. theta energy: -80.412
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: 3, replica: 6
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -877.862895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.862895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.716913 (E_RNA)
where:
Base-Base interactions energy: -617.479
where: short stacking energy: -263.860
Base-Backbone interact. energy: -1.449
local terms energy: -259.789130
where:
bonds (distance) C4'-P energy: -45.613
bonds (distance) P-C4' energy: -51.779
flat angles C4'-P-C4' energy: -52.123
flat angles P-C4'-P energy: -34.609
tors. eta vs tors. theta energy: -75.667
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: 4, replica: 5
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -880.394569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.394569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.852040 (E_RNA)
where:
Base-Base interactions energy: -613.313
where: short stacking energy: -260.278
Base-Backbone interact. energy: -0.254
local terms energy: -267.284808
where:
bonds (distance) C4'-P energy: -54.743
bonds (distance) P-C4' energy: -52.190
flat angles C4'-P-C4' energy: -55.328
flat angles P-C4'-P energy: -32.985
tors. eta vs tors. theta energy: -72.038
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: 5, replica: 9
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -851.980448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.980448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.544677 (E_RNA)
where:
Base-Base interactions energy: -593.920
where: short stacking energy: -252.529
Base-Backbone interact. energy: 3.029
local terms energy: -263.653000
where:
bonds (distance) C4'-P energy: -46.689
bonds (distance) P-C4' energy: -55.872
flat angles C4'-P-C4' energy: -53.351
flat angles P-C4'-P energy: -30.952
tors. eta vs tors. theta energy: -76.789
Dist. restrs. and SS energy: 2.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -794.068551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.068551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.869610 (E_RNA)
where:
Base-Base interactions energy: -546.141
where: short stacking energy: -223.062
Base-Backbone interact. energy: -0.740
local terms energy: -247.988586
where:
bonds (distance) C4'-P energy: -46.555
bonds (distance) P-C4' energy: -45.417
flat angles C4'-P-C4' energy: -51.930
flat angles P-C4'-P energy: -36.765
tors. eta vs tors. theta energy: -67.322
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: 7, replica: 3
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -779.867767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.867767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.341083 (E_RNA)
where:
Base-Base interactions energy: -555.454
where: short stacking energy: -229.778
Base-Backbone interact. energy: -1.165
local terms energy: -224.722838
where:
bonds (distance) C4'-P energy: -47.233
bonds (distance) P-C4' energy: -35.926
flat angles C4'-P-C4' energy: -46.541
flat angles P-C4'-P energy: -37.787
tors. eta vs tors. theta energy: -57.236
Dist. restrs. and SS energy: 1.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -745.655090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.655090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.484388 (E_RNA)
where:
Base-Base interactions energy: -538.944
where: short stacking energy: -205.077
Base-Backbone interact. energy: 0.013
local terms energy: -209.554315
where:
bonds (distance) C4'-P energy: -42.944
bonds (distance) P-C4' energy: -46.803
flat angles C4'-P-C4' energy: -43.845
flat angles P-C4'-P energy: -25.367
tors. eta vs tors. theta energy: -50.595
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: 9, replica: 8
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -702.594839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.594839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.991484 (E_RNA)
where:
Base-Base interactions energy: -486.682
where: short stacking energy: -184.723
Base-Backbone interact. energy: -1.481
local terms energy: -215.828972
where:
bonds (distance) C4'-P energy: -46.940
bonds (distance) P-C4' energy: -42.433
flat angles C4'-P-C4' energy: -46.947
flat angles P-C4'-P energy: -30.970
tors. eta vs tors. theta energy: -48.538
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: 10, replica: 7
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -643.972343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.972343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.085045 (E_RNA)
where:
Base-Base interactions energy: -449.152
where: short stacking energy: -164.726
Base-Backbone interact. energy: 0.945
local terms energy: -200.878086
where:
bonds (distance) C4'-P energy: -38.967
bonds (distance) P-C4' energy: -49.889
flat angles C4'-P-C4' energy: -47.624
flat angles P-C4'-P energy: -26.085
tors. eta vs tors. theta energy: -38.314
Dist. restrs. and SS energy: 5.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -926.867074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.867074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.641836 (E_RNA)
where:
Base-Base interactions energy: -639.888
where: short stacking energy: -273.041
Base-Backbone interact. energy: -0.344
local terms energy: -287.410310
where:
bonds (distance) C4'-P energy: -46.574
bonds (distance) P-C4' energy: -58.716
flat angles C4'-P-C4' energy: -62.546
flat angles P-C4'-P energy: -40.346
tors. eta vs tors. theta energy: -79.228
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: 6
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -909.808398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.808398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.352161 (E_RNA)
where:
Base-Base interactions energy: -622.829
where: short stacking energy: -249.455
Base-Backbone interact. energy: -1.221
local terms energy: -286.301810
where:
bonds (distance) C4'-P energy: -53.421
bonds (distance) P-C4' energy: -54.281
flat angles C4'-P-C4' energy: -61.498
flat angles P-C4'-P energy: -43.321
tors. eta vs tors. theta energy: -73.780
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -881.642532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.642532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.319015 (E_RNA)
where:
Base-Base interactions energy: -622.017
where: short stacking energy: -254.356
Base-Backbone interact. energy: 1.223
local terms energy: -261.525621
where:
bonds (distance) C4'-P energy: -39.943
bonds (distance) P-C4' energy: -63.416
flat angles C4'-P-C4' energy: -48.598
flat angles P-C4'-P energy: -38.685
tors. eta vs tors. theta energy: -70.883
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -884.397002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.397002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.822185 (E_RNA)
where:
Base-Base interactions energy: -613.066
where: short stacking energy: -249.133
Base-Backbone interact. energy: 0.708
local terms energy: -273.464092
where:
bonds (distance) C4'-P energy: -55.239
bonds (distance) P-C4' energy: -54.873
flat angles C4'-P-C4' energy: -57.514
flat angles P-C4'-P energy: -30.010
tors. eta vs tors. theta energy: -75.828
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: 5, replica: 9
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -858.738478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.738478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.365921 (E_RNA)
where:
Base-Base interactions energy: -602.510
where: short stacking energy: -247.075
Base-Backbone interact. energy: -1.231
local terms energy: -255.625504
where:
bonds (distance) C4'-P energy: -54.795
bonds (distance) P-C4' energy: -47.924
flat angles C4'-P-C4' energy: -37.887
flat angles P-C4'-P energy: -39.876
tors. eta vs tors. theta energy: -75.144
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -797.284650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.284650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.808163 (E_RNA)
where:
Base-Base interactions energy: -555.567
where: short stacking energy: -228.410
Base-Backbone interact. energy: 7.775
local terms energy: -250.016138
where:
bonds (distance) C4'-P energy: -41.243
bonds (distance) P-C4' energy: -53.391
flat angles C4'-P-C4' energy: -54.416
flat angles P-C4'-P energy: -36.443
tors. eta vs tors. theta energy: -64.523
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -783.061564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.061564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.598362 (E_RNA)
where:
Base-Base interactions energy: -546.193
where: short stacking energy: -239.292
Base-Backbone interact. energy: -0.480
local terms energy: -237.925815
where:
bonds (distance) C4'-P energy: -42.993
bonds (distance) P-C4' energy: -45.413
flat angles C4'-P-C4' energy: -51.986
flat angles P-C4'-P energy: -32.710
tors. eta vs tors. theta energy: -64.824
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: 1
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -728.583418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.583418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.575818 (E_RNA)
where:
Base-Base interactions energy: -511.119
where: short stacking energy: -199.593
Base-Backbone interact. energy: 1.223
local terms energy: -221.679564
where:
bonds (distance) C4'-P energy: -52.859
bonds (distance) P-C4' energy: -47.090
flat angles C4'-P-C4' energy: -47.048
flat angles P-C4'-P energy: -24.449
tors. eta vs tors. theta energy: -50.234
Dist. restrs. and SS energy: 2.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -728.651650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.651650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.670156 (E_RNA)
where:
Base-Base interactions energy: -493.061
where: short stacking energy: -188.068
Base-Backbone interact. energy: -0.561
local terms energy: -236.048566
where:
bonds (distance) C4'-P energy: -50.435
bonds (distance) P-C4' energy: -51.240
flat angles C4'-P-C4' energy: -48.920
flat angles P-C4'-P energy: -33.139
tors. eta vs tors. theta energy: -52.314
Dist. restrs. and SS energy: 1.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -669.530457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.530457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.240089 (E_RNA)
where:
Base-Base interactions energy: -460.750
where: short stacking energy: -170.852
Base-Backbone interact. energy: -1.336
local terms energy: -208.153851
where:
bonds (distance) C4'-P energy: -38.657
bonds (distance) P-C4' energy: -48.462
flat angles C4'-P-C4' energy: -49.558
flat angles P-C4'-P energy: -26.556
tors. eta vs tors. theta energy: -44.921
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -934.723089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.723089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.385066 (E_RNA)
where:
Base-Base interactions energy: -652.722
where: short stacking energy: -279.076
Base-Backbone interact. energy: -0.454
local terms energy: -282.208642
where:
bonds (distance) C4'-P energy: -47.893
bonds (distance) P-C4' energy: -52.609
flat angles C4'-P-C4' energy: -62.488
flat angles P-C4'-P energy: -40.708
tors. eta vs tors. theta energy: -78.510
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: 2, replica: 2
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -908.945889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.945889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.313739 (E_RNA)
where:
Base-Base interactions energy: -631.677
where: short stacking energy: -281.958
Base-Backbone interact. energy: -0.020
local terms energy: -277.616885
where:
bonds (distance) C4'-P energy: -51.937
bonds (distance) P-C4' energy: -54.065
flat angles C4'-P-C4' energy: -56.556
flat angles P-C4'-P energy: -38.423
tors. eta vs tors. theta energy: -76.636
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: 5
=====================================
Write number: 150
Temperature: 1.000000
Total energy: -890.955367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.955367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.093502 (E_RNA)
where:
Base-Base interactions energy: -626.664
where: short stacking energy: -256.884
Base-Backbone interact. energy: -0.875
local terms energy: -263.554518
where:
bonds (distance) C4'-P energy: -56.930
bonds (distance) P-C4' energy: -44.983
flat angles C4'-P-C4' energy: -58.193
flat angles P-C4'-P energy: -31.091
tors. eta vs tors. theta energy: -72.357
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -871.805282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.805282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.181736 (E_RNA)
where:
Base-Base interactions energy: -613.521
where: short stacking energy: -254.363
Base-Backbone interact. energy: 0.894
local terms energy: -259.554686
where:
bonds (distance) C4'-P energy: -52.668
bonds (distance) P-C4' energy: -46.196
flat angles C4'-P-C4' energy: -53.241
flat angles P-C4'-P energy: -38.040
tors. eta vs tors. theta energy: -69.410
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: 5, replica: 9
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -859.240250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.240250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.107047 (E_RNA)
where:
Base-Base interactions energy: -617.516
where: short stacking energy: -251.689
Base-Backbone interact. energy: 0.328
local terms energy: -242.919969
where:
bonds (distance) C4'-P energy: -36.684
bonds (distance) P-C4' energy: -47.690
flat angles C4'-P-C4' energy: -49.775
flat angles P-C4'-P energy: -37.538
tors. eta vs tors. theta energy: -71.232
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: 4
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -790.547402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.547402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.021293 (E_RNA)
where:
Base-Base interactions energy: -550.672
where: short stacking energy: -240.736
Base-Backbone interact. energy: -0.103
local terms energy: -241.246410
where:
bonds (distance) C4'-P energy: -48.652
bonds (distance) P-C4' energy: -41.762
flat angles C4'-P-C4' energy: -54.122
flat angles P-C4'-P energy: -32.644
tors. eta vs tors. theta energy: -64.066
Dist. restrs. and SS energy: 1.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -750.411890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.411890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.219372 (E_RNA)
where:
Base-Base interactions energy: -527.630
where: short stacking energy: -231.187
Base-Backbone interact. energy: 1.114
local terms energy: -224.703891
where:
bonds (distance) C4'-P energy: -40.722
bonds (distance) P-C4' energy: -35.769
flat angles C4'-P-C4' energy: -58.671
flat angles P-C4'-P energy: -29.286
tors. eta vs tors. theta energy: -60.255
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: 8, replica: 3
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -750.321808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.321808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.414686 (E_RNA)
where:
Base-Base interactions energy: -524.739
where: short stacking energy: -202.065
Base-Backbone interact. energy: -1.054
local terms energy: -227.621403
where:
bonds (distance) C4'-P energy: -44.663
bonds (distance) P-C4' energy: -49.465
flat angles C4'-P-C4' energy: -45.779
flat angles P-C4'-P energy: -28.555
tors. eta vs tors. theta energy: -59.159
Dist. restrs. and SS energy: 3.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -717.206200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.206200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.304756 (E_RNA)
where:
Base-Base interactions energy: -504.033
where: short stacking energy: -206.639
Base-Backbone interact. energy: -0.367
local terms energy: -216.905004
where:
bonds (distance) C4'-P energy: -44.972
bonds (distance) P-C4' energy: -47.750
flat angles C4'-P-C4' energy: -40.302
flat angles P-C4'-P energy: -28.375
tors. eta vs tors. theta energy: -55.506
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: 10, replica: 7
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -663.625839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.625839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.775628 (E_RNA)
where:
Base-Base interactions energy: -484.779
where: short stacking energy: -194.395
Base-Backbone interact. energy: -1.923
local terms energy: -178.073773
where:
bonds (distance) C4'-P energy: -36.097
bonds (distance) P-C4' energy: -26.334
flat angles C4'-P-C4' energy: -38.474
flat angles P-C4'-P energy: -33.445
tors. eta vs tors. theta energy: -43.724
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: 1, replica: 6
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -925.659054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.659054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.978375 (E_RNA)
where:
Base-Base interactions energy: -659.423
where: short stacking energy: -283.580
Base-Backbone interact. energy: -0.143
local terms energy: -266.412074
where:
bonds (distance) C4'-P energy: -45.270
bonds (distance) P-C4' energy: -57.757
flat angles C4'-P-C4' energy: -51.988
flat angles P-C4'-P energy: -32.846
tors. eta vs tors. theta energy: -78.551
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -900.656900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.656900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.381080 (E_RNA)
where:
Base-Base interactions energy: -617.044
where: short stacking energy: -271.601
Base-Backbone interact. energy: -0.019
local terms energy: -284.318918
where:
bonds (distance) C4'-P energy: -56.270
bonds (distance) P-C4' energy: -47.699
flat angles C4'-P-C4' energy: -56.788
flat angles P-C4'-P energy: -44.311
tors. eta vs tors. theta energy: -79.251
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: 3, replica: 5
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -889.794774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.794774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.230138 (E_RNA)
where:
Base-Base interactions energy: -611.762
where: short stacking energy: -244.232
Base-Backbone interact. energy: -0.870
local terms energy: -277.597916
where:
bonds (distance) C4'-P energy: -53.829
bonds (distance) P-C4' energy: -52.181
flat angles C4'-P-C4' energy: -57.870
flat angles P-C4'-P energy: -40.563
tors. eta vs tors. theta energy: -73.155
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: 4, replica: 9
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -876.012428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.012428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.271455 (E_RNA)
where:
Base-Base interactions energy: -617.639
where: short stacking energy: -255.504
Base-Backbone interact. energy: 2.341
local terms energy: -260.974070
where:
bonds (distance) C4'-P energy: -42.040
bonds (distance) P-C4' energy: -47.414
flat angles C4'-P-C4' energy: -52.011
flat angles P-C4'-P energy: -38.798
tors. eta vs tors. theta energy: -80.711
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -837.980036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.980036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.750153 (E_RNA)
where:
Base-Base interactions energy: -580.767
where: short stacking energy: -233.267
Base-Backbone interact. energy: -0.277
local terms energy: -257.705867
where:
bonds (distance) C4'-P energy: -48.171
bonds (distance) P-C4' energy: -53.066
flat angles C4'-P-C4' energy: -53.241
flat angles P-C4'-P energy: -37.736
tors. eta vs tors. theta energy: -65.491
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: 4
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -792.421746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.421746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.714947 (E_RNA)
where:
Base-Base interactions energy: -560.006
where: short stacking energy: -238.079
Base-Backbone interact. energy: 1.014
local terms energy: -233.723113
where:
bonds (distance) C4'-P energy: -46.246
bonds (distance) P-C4' energy: -37.629
flat angles C4'-P-C4' energy: -56.661
flat angles P-C4'-P energy: -26.348
tors. eta vs tors. theta energy: -66.839
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -779.743369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.743369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.361847 (E_RNA)
where:
Base-Base interactions energy: -552.206
where: short stacking energy: -227.758
Base-Backbone interact. energy: 2.087
local terms energy: -230.242177
where:
bonds (distance) C4'-P energy: -52.632
bonds (distance) P-C4' energy: -38.810
flat angles C4'-P-C4' energy: -55.419
flat angles P-C4'-P energy: -32.739
tors. eta vs tors. theta energy: -50.642
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -766.715767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.715767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.995231 (E_RNA)
where:
Base-Base interactions energy: -550.244
where: short stacking energy: -221.768
Base-Backbone interact. energy: 4.675
local terms energy: -222.426730
where:
bonds (distance) C4'-P energy: -36.354
bonds (distance) P-C4' energy: -41.572
flat angles C4'-P-C4' energy: -52.088
flat angles P-C4'-P energy: -31.416
tors. eta vs tors. theta energy: -60.996
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: 9, replica: 3
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -754.713953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.713953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.521544 (E_RNA)
where:
Base-Base interactions energy: -508.525
where: short stacking energy: -202.481
Base-Backbone interact. energy: -0.738
local terms energy: -248.259058
where:
bonds (distance) C4'-P energy: -53.146
bonds (distance) P-C4' energy: -45.355
flat angles C4'-P-C4' energy: -49.692
flat angles P-C4'-P energy: -39.650
tors. eta vs tors. theta energy: -60.416
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: 10, replica: 7
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -672.207572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.207572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.893431 (E_RNA)
where:
Base-Base interactions energy: -484.983
where: short stacking energy: -185.985
Base-Backbone interact. energy: -1.674
local terms energy: -188.237191
where:
bonds (distance) C4'-P energy: -38.675
bonds (distance) P-C4' energy: -41.054
flat angles C4'-P-C4' energy: -28.393
flat angles P-C4'-P energy: -39.334
tors. eta vs tors. theta energy: -40.780
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: 1, replica: 2
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -916.620883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.620883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.824585 (E_RNA)
where:
Base-Base interactions energy: -638.244
where: short stacking energy: -275.977
Base-Backbone interact. energy: -1.264
local terms energy: -277.316456
where:
bonds (distance) C4'-P energy: -49.351
bonds (distance) P-C4' energy: -56.511
flat angles C4'-P-C4' energy: -57.930
flat angles P-C4'-P energy: -39.840
tors. eta vs tors. theta energy: -73.685
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -901.175506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.175506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.565399 (E_RNA)
where:
Base-Base interactions energy: -624.593
where: short stacking energy: -262.043
Base-Backbone interact. energy: -1.215
local terms energy: -275.756895
where:
bonds (distance) C4'-P energy: -49.600
bonds (distance) P-C4' energy: -50.157
flat angles C4'-P-C4' energy: -58.143
flat angles P-C4'-P energy: -43.588
tors. eta vs tors. theta energy: -74.269
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: 9
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -902.028914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.028914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.687944 (E_RNA)
where:
Base-Base interactions energy: -639.905
where: short stacking energy: -268.101
Base-Backbone interact. energy: -0.416
local terms energy: -262.366766
where:
bonds (distance) C4'-P energy: -51.208
bonds (distance) P-C4' energy: -49.810
flat angles C4'-P-C4' energy: -49.862
flat angles P-C4'-P energy: -36.862
tors. eta vs tors. theta energy: -74.624
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: 5
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -854.896967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.896967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.908302 (E_RNA)
where:
Base-Base interactions energy: -599.916
where: short stacking energy: -249.299
Base-Backbone interact. energy: -2.234
local terms energy: -253.758198
where:
bonds (distance) C4'-P energy: -45.922
bonds (distance) P-C4' energy: -48.258
flat angles C4'-P-C4' energy: -54.649
flat angles P-C4'-P energy: -36.803
tors. eta vs tors. theta energy: -68.125
Dist. restrs. and SS energy: 1.011 (S_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: 152
Temperature: 1.100000
Total energy: -832.220597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.220597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.950254 (E_RNA)
where:
Base-Base interactions energy: -596.682
where: short stacking energy: -252.378
Base-Backbone interact. energy: 2.608
local terms energy: -238.876138
where:
bonds (distance) C4'-P energy: -43.307
bonds (distance) P-C4' energy: -41.566
flat angles C4'-P-C4' energy: -54.421
flat angles P-C4'-P energy: -31.961
tors. eta vs tors. theta energy: -67.621
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: 4
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -797.094542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.094542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.879668 (E_RNA)
where:
Base-Base interactions energy: -560.031
where: short stacking energy: -228.156
Base-Backbone interact. energy: -1.031
local terms energy: -236.817709
where:
bonds (distance) C4'-P energy: -44.951
bonds (distance) P-C4' energy: -44.329
flat angles C4'-P-C4' energy: -47.538
flat angles P-C4'-P energy: -31.810
tors. eta vs tors. theta energy: -68.190
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: 7, replica: 8
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -787.833096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.833096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.114951 (E_RNA)
where:
Base-Base interactions energy: -551.646
where: short stacking energy: -219.272
Base-Backbone interact. energy: -1.888
local terms energy: -234.580390
where:
bonds (distance) C4'-P energy: -37.974
bonds (distance) P-C4' energy: -46.861
flat angles C4'-P-C4' energy: -47.027
flat angles P-C4'-P energy: -37.554
tors. eta vs tors. theta energy: -65.164
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -749.855217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.855217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.616236 (E_RNA)
where:
Base-Base interactions energy: -529.198
where: short stacking energy: -205.926
Base-Backbone interact. energy: 3.716
local terms energy: -225.134112
where:
bonds (distance) C4'-P energy: -31.478
bonds (distance) P-C4' energy: -44.335
flat angles C4'-P-C4' energy: -58.666
flat angles P-C4'-P energy: -35.571
tors. eta vs tors. theta energy: -55.083
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: 9, replica: 7
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -701.498036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.498036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.442018 (E_RNA)
where:
Base-Base interactions energy: -488.254
where: short stacking energy: -195.358
Base-Backbone interact. energy: -0.172
local terms energy: -214.015751
where:
bonds (distance) C4'-P energy: -42.789
bonds (distance) P-C4' energy: -48.355
flat angles C4'-P-C4' energy: -48.079
flat angles P-C4'-P energy: -31.508
tors. eta vs tors. theta energy: -43.285
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: 10, replica: 3
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -744.351535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.351535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.306965 (E_RNA)
where:
Base-Base interactions energy: -518.248
where: short stacking energy: -220.603
Base-Backbone interact. energy: -0.405
local terms energy: -226.653931
where:
bonds (distance) C4'-P energy: -42.325
bonds (distance) P-C4' energy: -49.595
flat angles C4'-P-C4' energy: -51.299
flat angles P-C4'-P energy: -27.393
tors. eta vs tors. theta energy: -56.042
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: 1, replica: 2
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -938.635859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.635859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.300756 (E_RNA)
where:
Base-Base interactions energy: -660.172
where: short stacking energy: -267.030
Base-Backbone interact. energy: -2.048
local terms energy: -277.080799
where:
bonds (distance) C4'-P energy: -49.874
bonds (distance) P-C4' energy: -54.588
flat angles C4'-P-C4' energy: -53.154
flat angles P-C4'-P energy: -37.682
tors. eta vs tors. theta energy: -81.782
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: 2, replica: 9
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -914.147877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.147877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.618767 (E_RNA)
where:
Base-Base interactions energy: -643.268
where: short stacking energy: -273.958
Base-Backbone interact. energy: -0.201
local terms energy: -271.149364
where:
bonds (distance) C4'-P energy: -46.487
bonds (distance) P-C4' energy: -47.950
flat angles C4'-P-C4' energy: -56.769
flat angles P-C4'-P energy: -38.088
tors. eta vs tors. theta energy: -81.856
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 153
Temperature: 1.000000
Total energy: -863.847584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.847584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.948567 (E_RNA)
where:
Base-Base interactions energy: -597.187
where: short stacking energy: -237.229
Base-Backbone interact. energy: 0.678
local terms energy: -268.439765
where:
bonds (distance) C4'-P energy: -53.297
bonds (distance) P-C4' energy: -49.965
flat angles C4'-P-C4' energy: -60.975
flat angles P-C4'-P energy: -34.092
tors. eta vs tors. theta energy: -70.111
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: 4, replica: 5
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -866.521112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.521112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.900158 (E_RNA)
where:
Base-Base interactions energy: -609.013
where: short stacking energy: -260.589
Base-Backbone interact. energy: -1.239
local terms energy: -256.648762
where:
bonds (distance) C4'-P energy: -40.498
bonds (distance) P-C4' energy: -49.757
flat angles C4'-P-C4' energy: -58.935
flat angles P-C4'-P energy: -29.078
tors. eta vs tors. theta energy: -78.380
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: 5, replica: 10
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -836.904528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.904528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.427932 (E_RNA)
where:
Base-Base interactions energy: -611.869
where: short stacking energy: -261.788
Base-Backbone interact. energy: -0.151
local terms energy: -225.407616
where:
bonds (distance) C4'-P energy: -31.911
bonds (distance) P-C4' energy: -41.881
flat angles C4'-P-C4' energy: -52.874
flat angles P-C4'-P energy: -29.381
tors. eta vs tors. theta energy: -69.361
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: 4
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -812.584005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.584005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.484573 (E_RNA)
where:
Base-Base interactions energy: -568.069
where: short stacking energy: -239.969
Base-Backbone interact. energy: -0.644
local terms energy: -244.771743
where:
bonds (distance) C4'-P energy: -51.709
bonds (distance) P-C4' energy: -37.072
flat angles C4'-P-C4' energy: -46.741
flat angles P-C4'-P energy: -42.307
tors. eta vs tors. theta energy: -66.942
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: 7, replica: 8
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -770.777497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.777497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.872390 (E_RNA)
where:
Base-Base interactions energy: -549.148
where: short stacking energy: -217.085
Base-Backbone interact. energy: 5.513
local terms energy: -228.237708
where:
bonds (distance) C4'-P energy: -43.611
bonds (distance) P-C4' energy: -54.695
flat angles C4'-P-C4' energy: -48.373
flat angles P-C4'-P energy: -26.751
tors. eta vs tors. theta energy: -54.808
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: 8, replica: 7
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -741.648593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.648593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.409435 (E_RNA)
where:
Base-Base interactions energy: -547.464
where: short stacking energy: -217.986
Base-Backbone interact. energy: -0.834
local terms energy: -194.111807
where:
bonds (distance) C4'-P energy: -35.335
bonds (distance) P-C4' energy: -39.233
flat angles C4'-P-C4' energy: -42.836
flat angles P-C4'-P energy: -22.034
tors. eta vs tors. theta energy: -54.674
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: 9, replica: 1
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -749.908292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.908292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.254638 (E_RNA)
where:
Base-Base interactions energy: -540.133
where: short stacking energy: -207.441
Base-Backbone interact. energy: 3.366
local terms energy: -213.487701
where:
bonds (distance) C4'-P energy: -41.215
bonds (distance) P-C4' energy: -32.798
flat angles C4'-P-C4' energy: -55.798
flat angles P-C4'-P energy: -29.444
tors. eta vs tors. theta energy: -54.233
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -729.431931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.431931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.577498 (E_RNA)
where:
Base-Base interactions energy: -539.620
where: short stacking energy: -209.899
Base-Backbone interact. energy: -1.028
local terms energy: -189.929393
where:
bonds (distance) C4'-P energy: -35.646
bonds (distance) P-C4' energy: -28.190
flat angles C4'-P-C4' energy: -48.053
flat angles P-C4'-P energy: -25.635
tors. eta vs tors. theta energy: -52.405
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: 1, replica: 9
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -939.545509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.545509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.514170 (E_RNA)
where:
Base-Base interactions energy: -653.777
where: short stacking energy: -281.790
Base-Backbone interact. energy: -1.228
local terms energy: -285.509465
where:
bonds (distance) C4'-P energy: -46.873
bonds (distance) P-C4' energy: -57.377
flat angles C4'-P-C4' energy: -59.107
flat angles P-C4'-P energy: -42.073
tors. eta vs tors. theta energy: -80.080
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: 2
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -925.411681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.411681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.245858 (E_RNA)
where:
Base-Base interactions energy: -633.579
where: short stacking energy: -274.108
Base-Backbone interact. energy: -1.455
local terms energy: -291.211074
where:
bonds (distance) C4'-P energy: -56.614
bonds (distance) P-C4' energy: -50.979
flat angles C4'-P-C4' energy: -64.223
flat angles P-C4'-P energy: -38.495
tors. eta vs tors. theta energy: -80.900
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: 5
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -887.581593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.581593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.020386 (E_RNA)
where:
Base-Base interactions energy: -614.454
where: short stacking energy: -256.512
Base-Backbone interact. energy: 1.056
local terms energy: -274.622911
where:
bonds (distance) C4'-P energy: -50.031
bonds (distance) P-C4' energy: -52.004
flat angles C4'-P-C4' energy: -58.896
flat angles P-C4'-P energy: -39.684
tors. eta vs tors. theta energy: -74.009
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: 4, replica: 6
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -852.045665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.045665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.677723 (E_RNA)
where:
Base-Base interactions energy: -603.939
where: short stacking energy: -260.198
Base-Backbone interact. energy: -0.204
local terms energy: -248.534413
where:
bonds (distance) C4'-P energy: -53.781
bonds (distance) P-C4' energy: -52.210
flat angles C4'-P-C4' energy: -52.019
flat angles P-C4'-P energy: -20.868
tors. eta vs tors. theta energy: -69.656
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: 4
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -819.581842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.581842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.500959 (E_RNA)
where:
Base-Base interactions energy: -581.031
where: short stacking energy: -249.782
Base-Backbone interact. energy: -0.112
local terms energy: -239.357491
where:
bonds (distance) C4'-P energy: -40.923
bonds (distance) P-C4' energy: -54.369
flat angles C4'-P-C4' energy: -46.808
flat angles P-C4'-P energy: -29.737
tors. eta vs tors. theta energy: -67.520
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -821.244019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.244019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.906045 (E_RNA)
where:
Base-Base interactions energy: -591.641
where: short stacking energy: -235.216
Base-Backbone interact. energy: 1.636
local terms energy: -231.901185
where:
bonds (distance) C4'-P energy: -39.345
bonds (distance) P-C4' energy: -47.447
flat angles C4'-P-C4' energy: -48.856
flat angles P-C4'-P energy: -34.241
tors. eta vs tors. theta energy: -62.012
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: 7, replica: 8
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -791.722386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.722386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.385682 (E_RNA)
where:
Base-Base interactions energy: -556.639
where: short stacking energy: -213.844
Base-Backbone interact. energy: 0.602
local terms energy: -236.348283
where:
bonds (distance) C4'-P energy: -35.534
bonds (distance) P-C4' energy: -48.751
flat angles C4'-P-C4' energy: -58.528
flat angles P-C4'-P energy: -32.806
tors. eta vs tors. theta energy: -60.730
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: 8, replica: 7
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -726.570646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.570646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.943449 (E_RNA)
where:
Base-Base interactions energy: -526.083
where: short stacking energy: -215.343
Base-Backbone interact. energy: 2.507
local terms energy: -204.367893
where:
bonds (distance) C4'-P energy: -38.210
bonds (distance) P-C4' energy: -45.202
flat angles C4'-P-C4' energy: -44.928
flat angles P-C4'-P energy: -20.992
tors. eta vs tors. theta energy: -55.035
Dist. restrs. and SS energy: 1.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -735.397924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.397924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.391494 (E_RNA)
where:
Base-Base interactions energy: -536.035
where: short stacking energy: -214.133
Base-Backbone interact. energy: 4.077
local terms energy: -204.433523
where:
bonds (distance) C4'-P energy: -22.223
bonds (distance) P-C4' energy: -39.773
flat angles C4'-P-C4' energy: -49.144
flat angles P-C4'-P energy: -36.673
tors. eta vs tors. theta energy: -56.621
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: 10, replica: 1
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -651.728769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.728769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.240333 (E_RNA)
where:
Base-Base interactions energy: -477.792
where: short stacking energy: -188.714
Base-Backbone interact. energy: -0.565
local terms energy: -180.882638
where:
bonds (distance) C4'-P energy: -34.355
bonds (distance) P-C4' energy: -42.045
flat angles C4'-P-C4' energy: -38.792
flat angles P-C4'-P energy: -28.750
tors. eta vs tors. theta energy: -36.940
Dist. restrs. and SS energy: 7.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -931.149098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.149098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.388905 (E_RNA)
where:
Base-Base interactions energy: -652.348
where: short stacking energy: -287.568
Base-Backbone interact. energy: -0.008
local terms energy: -279.033202
where:
bonds (distance) C4'-P energy: -52.560
bonds (distance) P-C4' energy: -51.207
flat angles C4'-P-C4' energy: -54.375
flat angles P-C4'-P energy: -39.479
tors. eta vs tors. theta energy: -81.412
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -907.824332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.824332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.306270 (E_RNA)
where:
Base-Base interactions energy: -642.484
where: short stacking energy: -269.186
Base-Backbone interact. energy: -0.387
local terms energy: -266.436091
where:
bonds (distance) C4'-P energy: -48.526
bonds (distance) P-C4' energy: -47.935
flat angles C4'-P-C4' energy: -58.260
flat angles P-C4'-P energy: -36.686
tors. eta vs tors. theta energy: -75.029
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: 3, replica: 5
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -890.285310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.285310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.321515 (E_RNA)
where:
Base-Base interactions energy: -619.188
where: short stacking energy: -257.153
Base-Backbone interact. energy: 0.063
local terms energy: -272.197110
where:
bonds (distance) C4'-P energy: -51.528
bonds (distance) P-C4' energy: -52.897
flat angles C4'-P-C4' energy: -60.699
flat angles P-C4'-P energy: -28.936
tors. eta vs tors. theta energy: -78.137
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: 6
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -847.378661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.378661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.993184 (E_RNA)
where:
Base-Base interactions energy: -586.127
where: short stacking energy: -245.856
Base-Backbone interact. energy: -4.085
local terms energy: -258.781304
where:
bonds (distance) C4'-P energy: -49.808
bonds (distance) P-C4' energy: -50.165
flat angles C4'-P-C4' energy: -54.028
flat angles P-C4'-P energy: -35.352
tors. eta vs tors. theta energy: -69.429
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: 5, replica: 4
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -823.616841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.616841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.184729 (E_RNA)
where:
Base-Base interactions energy: -578.481
where: short stacking energy: -239.302
Base-Backbone interact. energy: -1.281
local terms energy: -244.422959
where:
bonds (distance) C4'-P energy: -42.216
bonds (distance) P-C4' energy: -52.936
flat angles C4'-P-C4' energy: -46.520
flat angles P-C4'-P energy: -27.554
tors. eta vs tors. theta energy: -75.198
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -823.121924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.121924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.145311 (E_RNA)
where:
Base-Base interactions energy: -589.597
where: short stacking energy: -243.521
Base-Backbone interact. energy: 0.077
local terms energy: -234.625735
where:
bonds (distance) C4'-P energy: -39.971
bonds (distance) P-C4' energy: -55.787
flat angles C4'-P-C4' energy: -42.519
flat angles P-C4'-P energy: -28.772
tors. eta vs tors. theta energy: -67.577
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: 7, replica: 8
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -755.067312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.067312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.842997 (E_RNA)
where:
Base-Base interactions energy: -546.148
where: short stacking energy: -211.171
Base-Backbone interact. energy: -1.868
local terms energy: -207.827885
where:
bonds (distance) C4'-P energy: -32.681
bonds (distance) P-C4' energy: -46.409
flat angles C4'-P-C4' energy: -47.002
flat angles P-C4'-P energy: -23.453
tors. eta vs tors. theta energy: -58.284
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -774.912691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.912691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.213783 (E_RNA)
where:
Base-Base interactions energy: -534.902
where: short stacking energy: -219.301
Base-Backbone interact. energy: 0.026
local terms energy: -241.337298
where:
bonds (distance) C4'-P energy: -45.999
bonds (distance) P-C4' energy: -52.482
flat angles C4'-P-C4' energy: -51.142
flat angles P-C4'-P energy: -35.016
tors. eta vs tors. theta energy: -56.698
Dist. restrs. and SS energy: 1.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -739.391361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.391361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.008204 (E_RNA)
where:
Base-Base interactions energy: -534.928
where: short stacking energy: -213.350
Base-Backbone interact. energy: -0.611
local terms energy: -205.469545
where:
bonds (distance) C4'-P energy: -39.492
bonds (distance) P-C4' energy: -32.871
flat angles C4'-P-C4' energy: -49.783
flat angles P-C4'-P energy: -20.696
tors. eta vs tors. theta energy: -62.627
Dist. restrs. and SS energy: 1.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -649.687951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.687951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.505134 (E_RNA)
where:
Base-Base interactions energy: -454.770
where: short stacking energy: -185.156
Base-Backbone interact. energy: -2.199
local terms energy: -201.535987
where:
bonds (distance) C4'-P energy: -44.734
bonds (distance) P-C4' energy: -37.465
flat angles C4'-P-C4' energy: -47.438
flat angles P-C4'-P energy: -24.329
tors. eta vs tors. theta energy: -47.571
Dist. restrs. and SS energy: 8.817 (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: 9
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -926.290213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.290213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.893582 (E_RNA)
where:
Base-Base interactions energy: -646.464
where: short stacking energy: -277.347
Base-Backbone interact. energy: -0.256
local terms energy: -280.174086
where:
bonds (distance) C4'-P energy: -49.197
bonds (distance) P-C4' energy: -54.265
flat angles C4'-P-C4' energy: -60.313
flat angles P-C4'-P energy: -41.092
tors. eta vs tors. theta energy: -75.308
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: 156
Temperature: 0.950000
Total energy: -901.162207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.162207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.724261 (E_RNA)
where:
Base-Base interactions energy: -625.330
where: short stacking energy: -267.805
Base-Backbone interact. energy: -0.081
local terms energy: -276.313176
where:
bonds (distance) C4'-P energy: -55.197
bonds (distance) P-C4' energy: -49.392
flat angles C4'-P-C4' energy: -56.957
flat angles P-C4'-P energy: -42.002
tors. eta vs tors. theta energy: -72.764
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: 5
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -890.961382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.961382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.361354 (E_RNA)
where:
Base-Base interactions energy: -621.035
where: short stacking energy: -256.290
Base-Backbone interact. energy: 0.291
local terms energy: -270.617043
where:
bonds (distance) C4'-P energy: -46.314
bonds (distance) P-C4' energy: -49.800
flat angles C4'-P-C4' energy: -58.097
flat angles P-C4'-P energy: -36.438
tors. eta vs tors. theta energy: -79.968
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -860.599541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.599541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.135760 (E_RNA)
where:
Base-Base interactions energy: -605.881
where: short stacking energy: -243.736
Base-Backbone interact. energy: -0.265
local terms energy: -254.989267
where:
bonds (distance) C4'-P energy: -45.130
bonds (distance) P-C4' energy: -49.646
flat angles C4'-P-C4' energy: -57.366
flat angles P-C4'-P energy: -31.316
tors. eta vs tors. theta energy: -71.532
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: 5, replica: 10
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -842.730090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.730090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.186172 (E_RNA)
where:
Base-Base interactions energy: -601.780
where: short stacking energy: -251.223
Base-Backbone interact. energy: 1.185
local terms energy: -242.590985
where:
bonds (distance) C4'-P energy: -35.825
bonds (distance) P-C4' energy: -47.959
flat angles C4'-P-C4' energy: -55.764
flat angles P-C4'-P energy: -33.051
tors. eta vs tors. theta energy: -69.992
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -827.505999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.505999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.297547 (E_RNA)
where:
Base-Base interactions energy: -586.459
where: short stacking energy: -236.883
Base-Backbone interact. energy: -1.415
local terms energy: -240.422985
where:
bonds (distance) C4'-P energy: -43.581
bonds (distance) P-C4' energy: -47.251
flat angles C4'-P-C4' energy: -47.370
flat angles P-C4'-P energy: -34.381
tors. eta vs tors. theta energy: -67.839
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: 7, replica: 3
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -787.546003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.546003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.437404 (E_RNA)
where:
Base-Base interactions energy: -547.224
where: short stacking energy: -221.695
Base-Backbone interact. energy: -0.823
local terms energy: -240.390655
where:
bonds (distance) C4'-P energy: -50.124
bonds (distance) P-C4' energy: -46.438
flat angles C4'-P-C4' energy: -52.916
flat angles P-C4'-P energy: -35.909
tors. eta vs tors. theta energy: -55.003
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: 8, replica: 8
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -759.411945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.411945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.339273 (E_RNA)
where:
Base-Base interactions energy: -523.515
where: short stacking energy: -231.290
Base-Backbone interact. energy: -1.019
local terms energy: -235.805299
where:
bonds (distance) C4'-P energy: -48.960
bonds (distance) P-C4' energy: -42.360
flat angles C4'-P-C4' energy: -58.249
flat angles P-C4'-P energy: -22.379
tors. eta vs tors. theta energy: -63.856
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: 9, replica: 1
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -640.691361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.691361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.317991 (E_RNA)
where:
Base-Base interactions energy: -452.530
where: short stacking energy: -186.892
Base-Backbone interact. energy: 1.959
local terms energy: -198.747258
where:
bonds (distance) C4'-P energy: -32.907
bonds (distance) P-C4' energy: -44.765
flat angles C4'-P-C4' energy: -41.775
flat angles P-C4'-P energy: -34.314
tors. eta vs tors. theta energy: -44.986
Dist. restrs. and SS energy: 8.627 (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: 7
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -710.050309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.050309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.480960 (E_RNA)
where:
Base-Base interactions energy: -510.063
where: short stacking energy: -200.590
Base-Backbone interact. energy: -0.407
local terms energy: -201.011698
where:
bonds (distance) C4'-P energy: -35.061
bonds (distance) P-C4' energy: -42.360
flat angles C4'-P-C4' energy: -46.457
flat angles P-C4'-P energy: -27.660
tors. eta vs tors. theta energy: -49.474
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: 1, replica: 9
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -919.044937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.044937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.680768 (E_RNA)
where:
Base-Base interactions energy: -658.051
where: short stacking energy: -274.235
Base-Backbone interact. energy: -0.013
local terms energy: -261.617113
where:
bonds (distance) C4'-P energy: -46.824
bonds (distance) P-C4' energy: -43.805
flat angles C4'-P-C4' energy: -53.226
flat angles P-C4'-P energy: -39.824
tors. eta vs tors. theta energy: -77.938
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: 5
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -912.076997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.076997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.097863 (E_RNA)
where:
Base-Base interactions energy: -617.171
where: short stacking energy: -275.188
Base-Backbone interact. energy: -1.924
local terms energy: -294.003474
where:
bonds (distance) C4'-P energy: -58.047
bonds (distance) P-C4' energy: -53.773
flat angles C4'-P-C4' energy: -57.820
flat angles P-C4'-P energy: -44.665
tors. eta vs tors. theta energy: -79.699
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: 3, replica: 2
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -892.340948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.340948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.738644 (E_RNA)
where:
Base-Base interactions energy: -633.999
where: short stacking energy: -269.261
Base-Backbone interact. energy: 1.694
local terms energy: -261.433764
where:
bonds (distance) C4'-P energy: -46.971
bonds (distance) P-C4' energy: -43.800
flat angles C4'-P-C4' energy: -55.715
flat angles P-C4'-P energy: -35.385
tors. eta vs tors. theta energy: -79.563
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: 4, replica: 10
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -870.275093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.275093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.922437 (E_RNA)
where:
Base-Base interactions energy: -606.827
where: short stacking energy: -248.867
Base-Backbone interact. energy: -2.167
local terms energy: -261.927763
where:
bonds (distance) C4'-P energy: -48.396
bonds (distance) P-C4' energy: -46.916
flat angles C4'-P-C4' energy: -51.175
flat angles P-C4'-P energy: -39.340
tors. eta vs tors. theta energy: -76.100
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: 157
Temperature: 1.100000
Total energy: -852.831842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.831842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.218094 (E_RNA)
where:
Base-Base interactions energy: -592.009
where: short stacking energy: -259.701
Base-Backbone interact. energy: -0.072
local terms energy: -261.137440
where:
bonds (distance) C4'-P energy: -40.414
bonds (distance) P-C4' energy: -52.631
flat angles C4'-P-C4' energy: -58.133
flat angles P-C4'-P energy: -34.032
tors. eta vs tors. theta energy: -75.927
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -784.543898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.543898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.231197 (E_RNA)
where:
Base-Base interactions energy: -547.091
where: short stacking energy: -216.075
Base-Backbone interact. energy: -1.296
local terms energy: -236.843272
where:
bonds (distance) C4'-P energy: -45.491
bonds (distance) P-C4' energy: -46.098
flat angles C4'-P-C4' energy: -54.348
flat angles P-C4'-P energy: -33.440
tors. eta vs tors. theta energy: -57.466
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: 7, replica: 4
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -783.684888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.684888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.241018 (E_RNA)
where:
Base-Base interactions energy: -556.720
where: short stacking energy: -227.417
Base-Backbone interact. energy: -1.547
local terms energy: -225.973494
where:
bonds (distance) C4'-P energy: -35.437
bonds (distance) P-C4' energy: -41.598
flat angles C4'-P-C4' energy: -55.096
flat angles P-C4'-P energy: -33.653
tors. eta vs tors. theta energy: -60.189
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: 8, replica: 8
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -756.961079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.961079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.618755 (E_RNA)
where:
Base-Base interactions energy: -513.777
where: short stacking energy: -210.038
Base-Backbone interact. energy: -0.831
local terms energy: -243.010614
where:
bonds (distance) C4'-P energy: -44.457
bonds (distance) P-C4' energy: -50.719
flat angles C4'-P-C4' energy: -50.405
flat angles P-C4'-P energy: -32.640
tors. eta vs tors. theta energy: -64.790
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -697.096708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.096708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.425687 (E_RNA)
where:
Base-Base interactions energy: -515.390
where: short stacking energy: -192.320
Base-Backbone interact. energy: -0.233
local terms energy: -183.802673
where:
bonds (distance) C4'-P energy: -34.021
bonds (distance) P-C4' energy: -32.203
flat angles C4'-P-C4' energy: -41.154
flat angles P-C4'-P energy: -33.193
tors. eta vs tors. theta energy: -43.232
Dist. restrs. and SS energy: 2.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -716.001298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.001298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.847558 (E_RNA)
where:
Base-Base interactions energy: -513.794
where: short stacking energy: -198.475
Base-Backbone interact. energy: 0.314
local terms energy: -204.368159
where:
bonds (distance) C4'-P energy: -43.971
bonds (distance) P-C4' energy: -34.852
flat angles C4'-P-C4' energy: -34.340
flat angles P-C4'-P energy: -33.844
tors. eta vs tors. theta energy: -57.361
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: 1, replica: 5
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -927.470773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.470773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.751169 (E_RNA)
where:
Base-Base interactions energy: -652.815
where: short stacking energy: -273.467
Base-Backbone interact. energy: -0.258
local terms energy: -274.678552
where:
bonds (distance) C4'-P energy: -46.962
bonds (distance) P-C4' energy: -48.936
flat angles C4'-P-C4' energy: -58.657
flat angles P-C4'-P energy: -45.695
tors. eta vs tors. theta energy: -74.429
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -916.693183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.693183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.360108 (E_RNA)
where:
Base-Base interactions energy: -652.921
where: short stacking energy: -271.375
Base-Backbone interact. energy: -0.406
local terms energy: -264.033067
where:
bonds (distance) C4'-P energy: -44.916
bonds (distance) P-C4' energy: -51.479
flat angles C4'-P-C4' energy: -56.702
flat angles P-C4'-P energy: -36.290
tors. eta vs tors. theta energy: -74.646
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: 10
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -891.172740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.172740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.849909 (E_RNA)
where:
Base-Base interactions energy: -635.213
where: short stacking energy: -258.994
Base-Backbone interact. energy: -0.543
local terms energy: -256.093967
where:
bonds (distance) C4'-P energy: -38.400
bonds (distance) P-C4' energy: -48.462
flat angles C4'-P-C4' energy: -61.485
flat angles P-C4'-P energy: -33.162
tors. eta vs tors. theta energy: -74.584
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: 4, replica: 2
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -844.131430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.131430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.967946 (E_RNA)
where:
Base-Base interactions energy: -591.869
where: short stacking energy: -240.908
Base-Backbone interact. energy: 0.975
local terms energy: -254.074224
where:
bonds (distance) C4'-P energy: -47.521
bonds (distance) P-C4' energy: -50.192
flat angles C4'-P-C4' energy: -48.568
flat angles P-C4'-P energy: -41.122
tors. eta vs tors. theta energy: -66.671
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: 5, replica: 6
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -832.081627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.081627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.444484 (E_RNA)
where:
Base-Base interactions energy: -586.099
where: short stacking energy: -243.611
Base-Backbone interact. energy: 0.992
local terms energy: -248.337605
where:
bonds (distance) C4'-P energy: -42.264
bonds (distance) P-C4' energy: -44.491
flat angles C4'-P-C4' energy: -54.347
flat angles P-C4'-P energy: -38.395
tors. eta vs tors. theta energy: -68.840
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: 3
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -792.259604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.259604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.866526 (E_RNA)
where:
Base-Base interactions energy: -545.849
where: short stacking energy: -230.714
Base-Backbone interact. energy: -1.918
local terms energy: -245.100266
where:
bonds (distance) C4'-P energy: -50.753
bonds (distance) P-C4' energy: -49.803
flat angles C4'-P-C4' energy: -47.391
flat angles P-C4'-P energy: -34.571
tors. eta vs tors. theta energy: -62.583
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: 7, replica: 4
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -786.408040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.408040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.922703 (E_RNA)
where:
Base-Base interactions energy: -556.328
where: short stacking energy: -227.729
Base-Backbone interact. energy: -3.075
local terms energy: -227.519531
where:
bonds (distance) C4'-P energy: -43.183
bonds (distance) P-C4' energy: -44.244
flat angles C4'-P-C4' energy: -51.106
flat angles P-C4'-P energy: -24.479
tors. eta vs tors. theta energy: -64.507
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -738.334689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.334689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.398065 (E_RNA)
where:
Base-Base interactions energy: -523.367
where: short stacking energy: -216.523
Base-Backbone interact. energy: 1.221
local terms energy: -217.252405
where:
bonds (distance) C4'-P energy: -39.495
bonds (distance) P-C4' energy: -40.963
flat angles C4'-P-C4' energy: -38.844
flat angles P-C4'-P energy: -41.865
tors. eta vs tors. theta energy: -56.086
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: 9, replica: 7
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -754.794040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.794040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.659476 (E_RNA)
where:
Base-Base interactions energy: -529.894
where: short stacking energy: -208.203
Base-Backbone interact. energy: 4.856
local terms energy: -231.621329
where:
bonds (distance) C4'-P energy: -51.429
bonds (distance) P-C4' energy: -36.540
flat angles C4'-P-C4' energy: -52.038
flat angles P-C4'-P energy: -30.649
tors. eta vs tors. theta energy: -60.966
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: 158
Temperature: 1.350000
Total energy: -685.991341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.991341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.945017 (E_RNA)
where:
Base-Base interactions energy: -483.833
where: short stacking energy: -186.254
Base-Backbone interact. energy: -0.764
local terms energy: -203.348866
where:
bonds (distance) C4'-P energy: -43.900
bonds (distance) P-C4' energy: -35.394
flat angles C4'-P-C4' energy: -52.756
flat angles P-C4'-P energy: -25.922
tors. eta vs tors. theta energy: -45.377
Dist. restrs. and SS energy: 1.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -928.083095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.083095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.261987 (E_RNA)
where:
Base-Base interactions energy: -651.129
where: short stacking energy: -269.717
Base-Backbone interact. energy: -0.617
local terms energy: -277.516110
where:
bonds (distance) C4'-P energy: -57.042
bonds (distance) P-C4' energy: -55.453
flat angles C4'-P-C4' energy: -54.642
flat angles P-C4'-P energy: -35.949
tors. eta vs tors. theta energy: -74.431
Dist. restrs. and SS energy: 1.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -917.326374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.326374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.633699 (E_RNA)
where:
Base-Base interactions energy: -643.377
where: short stacking energy: -268.336
Base-Backbone interact. energy: -1.486
local terms energy: -272.770583
where:
bonds (distance) C4'-P energy: -51.528
bonds (distance) P-C4' energy: -48.620
flat angles C4'-P-C4' energy: -54.822
flat angles P-C4'-P energy: -41.139
tors. eta vs tors. theta energy: -76.660
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -886.382915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.382915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.181860 (E_RNA)
where:
Base-Base interactions energy: -628.132
where: short stacking energy: -251.393
Base-Backbone interact. energy: -0.633
local terms energy: -258.417153
where:
bonds (distance) C4'-P energy: -53.382
bonds (distance) P-C4' energy: -50.909
flat angles C4'-P-C4' energy: -50.048
flat angles P-C4'-P energy: -38.390
tors. eta vs tors. theta energy: -65.688
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: 4, replica: 2
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -874.249123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.249123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.294097 (E_RNA)
where:
Base-Base interactions energy: -611.090
where: short stacking energy: -259.859
Base-Backbone interact. energy: -1.411
local terms energy: -262.792787
where:
bonds (distance) C4'-P energy: -48.781
bonds (distance) P-C4' energy: -53.965
flat angles C4'-P-C4' energy: -55.199
flat angles P-C4'-P energy: -27.760
tors. eta vs tors. theta energy: -77.087
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: 5, replica: 6
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -836.312152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.312152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.374682 (E_RNA)
where:
Base-Base interactions energy: -585.011
where: short stacking energy: -241.407
Base-Backbone interact. energy: -0.702
local terms energy: -252.661601
where:
bonds (distance) C4'-P energy: -41.184
bonds (distance) P-C4' energy: -56.439
flat angles C4'-P-C4' energy: -56.377
flat angles P-C4'-P energy: -36.859
tors. eta vs tors. theta energy: -61.802
Dist. restrs. and SS energy: 2.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -793.090296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.090296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.549759 (E_RNA)
where:
Base-Base interactions energy: -543.146
where: short stacking energy: -224.992
Base-Backbone interact. energy: 3.409
local terms energy: -254.812886
where:
bonds (distance) C4'-P energy: -42.933
bonds (distance) P-C4' energy: -53.042
flat angles C4'-P-C4' energy: -52.604
flat angles P-C4'-P energy: -40.903
tors. eta vs tors. theta energy: -65.330
Dist. restrs. and SS energy: 1.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -779.457274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.457274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.103024 (E_RNA)
where:
Base-Base interactions energy: -538.941
where: short stacking energy: -217.542
Base-Backbone interact. energy: -1.685
local terms energy: -239.476373
where:
bonds (distance) C4'-P energy: -54.283
bonds (distance) P-C4' energy: -44.887
flat angles C4'-P-C4' energy: -44.993
flat angles P-C4'-P energy: -37.982
tors. eta vs tors. theta energy: -57.332
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -764.998693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.998693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.042522 (E_RNA)
where:
Base-Base interactions energy: -523.126
where: short stacking energy: -223.706
Base-Backbone interact. energy: -0.420
local terms energy: -242.496616
where:
bonds (distance) C4'-P energy: -51.156
bonds (distance) P-C4' energy: -40.811
flat angles C4'-P-C4' energy: -52.455
flat angles P-C4'-P energy: -31.438
tors. eta vs tors. theta energy: -66.638
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: 9, replica: 8
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -722.927652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.927652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.277652 (E_RNA)
where:
Base-Base interactions energy: -507.396
where: short stacking energy: -204.528
Base-Backbone interact. energy: -1.880
local terms energy: -215.001467
where:
bonds (distance) C4'-P energy: -40.798
bonds (distance) P-C4' energy: -42.117
flat angles C4'-P-C4' energy: -40.727
flat angles P-C4'-P energy: -35.076
tors. eta vs tors. theta energy: -56.283
Dist. restrs. and SS energy: 1.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -683.377612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.377612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.953282 (E_RNA)
where:
Base-Base interactions energy: -489.453
where: short stacking energy: -190.084
Base-Backbone interact. energy: -0.147
local terms energy: -194.352408
where:
bonds (distance) C4'-P energy: -46.055
bonds (distance) P-C4' energy: -27.687
flat angles C4'-P-C4' energy: -39.922
flat angles P-C4'-P energy: -30.589
tors. eta vs tors. theta energy: -50.100
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: 1, replica: 5
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -928.045726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.045726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.261657 (E_RNA)
where:
Base-Base interactions energy: -641.356
where: short stacking energy: -266.467
Base-Backbone interact. energy: -0.912
local terms energy: -285.993383
where:
bonds (distance) C4'-P energy: -53.088
bonds (distance) P-C4' energy: -54.018
flat angles C4'-P-C4' energy: -61.492
flat angles P-C4'-P energy: -41.956
tors. eta vs tors. theta energy: -75.439
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -908.100074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.100074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.835597 (E_RNA)
where:
Base-Base interactions energy: -647.377
where: short stacking energy: -263.327
Base-Backbone interact. energy: -1.290
local terms energy: -260.168888
where:
bonds (distance) C4'-P energy: -46.111
bonds (distance) P-C4' energy: -49.309
flat angles C4'-P-C4' energy: -57.940
flat angles P-C4'-P energy: -31.238
tors. eta vs tors. theta energy: -75.571
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: 3, replica: 10
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -892.521540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.521540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.831290 (E_RNA)
where:
Base-Base interactions energy: -633.279
where: short stacking energy: -257.153
Base-Backbone interact. energy: -0.170
local terms energy: -259.382429
where:
bonds (distance) C4'-P energy: -51.519
bonds (distance) P-C4' energy: -37.030
flat angles C4'-P-C4' energy: -55.740
flat angles P-C4'-P energy: -37.195
tors. eta vs tors. theta energy: -77.898
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -883.515828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.515828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.660809 (E_RNA)
where:
Base-Base interactions energy: -625.557
where: short stacking energy: -263.546
Base-Backbone interact. energy: -0.065
local terms energy: -258.039477
where:
bonds (distance) C4'-P energy: -49.108
bonds (distance) P-C4' energy: -52.749
flat angles C4'-P-C4' energy: -43.749
flat angles P-C4'-P energy: -40.073
tors. eta vs tors. theta energy: -72.361
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -820.344045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.344045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.032491 (E_RNA)
where:
Base-Base interactions energy: -566.863
where: short stacking energy: -238.631
Base-Backbone interact. energy: -0.485
local terms energy: -253.684509
where:
bonds (distance) C4'-P energy: -43.738
bonds (distance) P-C4' energy: -50.897
flat angles C4'-P-C4' energy: -50.946
flat angles P-C4'-P energy: -39.014
tors. eta vs tors. theta energy: -69.090
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: 6
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -820.236286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.236286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.585952 (E_RNA)
where:
Base-Base interactions energy: -571.454
where: short stacking energy: -237.178
Base-Backbone interact. energy: -0.630
local terms energy: -248.502045
where:
bonds (distance) C4'-P energy: -52.444
bonds (distance) P-C4' energy: -41.410
flat angles C4'-P-C4' energy: -52.766
flat angles P-C4'-P energy: -34.551
tors. eta vs tors. theta energy: -67.332
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: 7, replica: 3
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -794.713213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.713213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.526736 (E_RNA)
where:
Base-Base interactions energy: -550.841
where: short stacking energy: -219.296
Base-Backbone interact. energy: 0.357
local terms energy: -245.042816
where:
bonds (distance) C4'-P energy: -49.237
bonds (distance) P-C4' energy: -33.478
flat angles C4'-P-C4' energy: -55.969
flat angles P-C4'-P energy: -33.203
tors. eta vs tors. theta energy: -73.156
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: 8, replica: 7
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -749.070767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.070767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.411258 (E_RNA)
where:
Base-Base interactions energy: -536.449
where: short stacking energy: -207.494
Base-Backbone interact. energy: -0.298
local terms energy: -216.663306
where:
bonds (distance) C4'-P energy: -34.713
bonds (distance) P-C4' energy: -46.112
flat angles C4'-P-C4' energy: -47.567
flat angles P-C4'-P energy: -25.293
tors. eta vs tors. theta energy: -62.978
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: 8
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -747.050780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.050780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.647307 (E_RNA)
where:
Base-Base interactions energy: -528.218
where: short stacking energy: -209.166
Base-Backbone interact. energy: -0.430
local terms energy: -218.998907
where:
bonds (distance) C4'-P energy: -39.396
bonds (distance) P-C4' energy: -40.254
flat angles C4'-P-C4' energy: -44.161
flat angles P-C4'-P energy: -34.929
tors. eta vs tors. theta energy: -60.259
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -713.076014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.076014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.904669 (E_RNA)
where:
Base-Base interactions energy: -507.218
where: short stacking energy: -212.961
Base-Backbone interact. energy: -0.353
local terms energy: -206.333011
where:
bonds (distance) C4'-P energy: -26.057
bonds (distance) P-C4' energy: -30.407
flat angles C4'-P-C4' energy: -45.678
flat angles P-C4'-P energy: -34.493
tors. eta vs tors. theta energy: -69.699
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: 1, replica: 5
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -936.385714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.385714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.246276 (E_RNA)
where:
Base-Base interactions energy: -652.650
where: short stacking energy: -276.412
Base-Backbone interact. energy: -0.592
local terms energy: -284.004135
where:
bonds (distance) C4'-P energy: -52.198
bonds (distance) P-C4' energy: -46.769
flat angles C4'-P-C4' energy: -60.409
flat angles P-C4'-P energy: -43.317
tors. eta vs tors. theta energy: -81.310
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: 2, replica: 9
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -904.519794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.519794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.120399 (E_RNA)
where:
Base-Base interactions energy: -630.544
where: short stacking energy: -274.710
Base-Backbone interact. energy: -1.036
local terms energy: -273.539891
where:
bonds (distance) C4'-P energy: -45.299
bonds (distance) P-C4' energy: -53.732
flat angles C4'-P-C4' energy: -58.077
flat angles P-C4'-P energy: -40.895
tors. eta vs tors. theta energy: -75.537
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -884.428945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.428945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.090304 (E_RNA)
where:
Base-Base interactions energy: -613.877
where: short stacking energy: -252.003
Base-Backbone interact. energy: -0.738
local terms energy: -270.475342
where:
bonds (distance) C4'-P energy: -54.332
bonds (distance) P-C4' energy: -46.482
flat angles C4'-P-C4' energy: -51.927
flat angles P-C4'-P energy: -39.815
tors. eta vs tors. theta energy: -77.920
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -852.770129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.770129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.470914 (E_RNA)
where:
Base-Base interactions energy: -601.587
where: short stacking energy: -246.415
Base-Backbone interact. energy: -1.445
local terms energy: -250.438964
where:
bonds (distance) C4'-P energy: -50.189
bonds (distance) P-C4' energy: -44.523
flat angles C4'-P-C4' energy: -49.570
flat angles P-C4'-P energy: -35.987
tors. eta vs tors. theta energy: -70.171
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: 4
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -850.221712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.221712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.674229 (E_RNA)
where:
Base-Base interactions energy: -589.658
where: short stacking energy: -251.638
Base-Backbone interact. energy: -0.795
local terms energy: -260.221110
where:
bonds (distance) C4'-P energy: -51.073
bonds (distance) P-C4' energy: -50.360
flat angles C4'-P-C4' energy: -50.744
flat angles P-C4'-P energy: -34.539
tors. eta vs tors. theta energy: -73.505
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -806.933010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.933010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.581209 (E_RNA)
where:
Base-Base interactions energy: -570.866
where: short stacking energy: -225.627
Base-Backbone interact. energy: 0.018
local terms energy: -242.733365
where:
bonds (distance) C4'-P energy: -44.775
bonds (distance) P-C4' energy: -49.303
flat angles C4'-P-C4' energy: -45.740
flat angles P-C4'-P energy: -36.737
tors. eta vs tors. theta energy: -66.178
Dist. restrs. and SS energy: 6.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -770.200184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.200184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.097285 (E_RNA)
where:
Base-Base interactions energy: -544.390
where: short stacking energy: -221.138
Base-Backbone interact. energy: 0.842
local terms energy: -227.549116
where:
bonds (distance) C4'-P energy: -40.772
bonds (distance) P-C4' energy: -45.038
flat angles C4'-P-C4' energy: -52.579
flat angles P-C4'-P energy: -38.843
tors. eta vs tors. theta energy: -50.319
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: 8, replica: 8
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -757.852799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.852799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.517257 (E_RNA)
where:
Base-Base interactions energy: -524.320
where: short stacking energy: -217.380
Base-Backbone interact. energy: -0.660
local terms energy: -234.537843
where:
bonds (distance) C4'-P energy: -43.025
bonds (distance) P-C4' energy: -39.263
flat angles C4'-P-C4' energy: -58.026
flat angles P-C4'-P energy: -30.696
tors. eta vs tors. theta energy: -63.528
Dist. restrs. and SS energy: 1.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -706.095195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.095195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.527444 (E_RNA)
where:
Base-Base interactions energy: -510.114
where: short stacking energy: -194.333
Base-Backbone interact. energy: 0.235
local terms energy: -199.648672
where:
bonds (distance) C4'-P energy: -41.391
bonds (distance) P-C4' energy: -44.526
flat angles C4'-P-C4' energy: -39.506
flat angles P-C4'-P energy: -27.355
tors. eta vs tors. theta energy: -46.871
Dist. restrs. and SS energy: 3.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -706.153253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.153253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.791384 (E_RNA)
where:
Base-Base interactions energy: -503.681
where: short stacking energy: -204.006
Base-Backbone interact. energy: -1.299
local terms energy: -201.811161
where:
bonds (distance) C4'-P energy: -44.823
bonds (distance) P-C4' energy: -44.117
flat angles C4'-P-C4' energy: -37.976
flat angles P-C4'-P energy: -25.705
tors. eta vs tors. theta energy: -49.190
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: 1, replica: 9
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -913.466390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.466390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.240082 (E_RNA)
where:
Base-Base interactions energy: -634.740
where: short stacking energy: -278.252
Base-Backbone interact. energy: -0.571
local terms energy: -278.929330
where:
bonds (distance) C4'-P energy: -52.452
bonds (distance) P-C4' energy: -53.443
flat angles C4'-P-C4' energy: -57.700
flat angles P-C4'-P energy: -40.537
tors. eta vs tors. theta energy: -74.798
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -924.937872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.937872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.693719 (E_RNA)
where:
Base-Base interactions energy: -651.747
where: short stacking energy: -264.394
Base-Backbone interact. energy: 0.756
local terms energy: -274.703192
where:
bonds (distance) C4'-P energy: -48.719
bonds (distance) P-C4' energy: -49.069
flat angles C4'-P-C4' energy: -52.797
flat angles P-C4'-P energy: -48.589
tors. eta vs tors. theta energy: -75.529
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: 3, replica: 2
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -879.052511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.052511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.887171 (E_RNA)
where:
Base-Base interactions energy: -614.603
where: short stacking energy: -252.014
Base-Backbone interact. energy: -1.653
local terms energy: -263.631100
where:
bonds (distance) C4'-P energy: -44.450
bonds (distance) P-C4' energy: -53.281
flat angles C4'-P-C4' energy: -54.153
flat angles P-C4'-P energy: -40.323
tors. eta vs tors. theta energy: -71.425
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: 4, replica: 10
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -854.953709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.953709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.258616 (E_RNA)
where:
Base-Base interactions energy: -595.453
where: short stacking energy: -239.229
Base-Backbone interact. energy: -1.172
local terms energy: -258.633773
where:
bonds (distance) C4'-P energy: -46.267
bonds (distance) P-C4' energy: -53.875
flat angles C4'-P-C4' energy: -57.219
flat angles P-C4'-P energy: -35.464
tors. eta vs tors. theta energy: -65.809
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: 5, replica: 6
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -830.478158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.478158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.209216 (E_RNA)
where:
Base-Base interactions energy: -580.635
where: short stacking energy: -233.089
Base-Backbone interact. energy: -1.264
local terms energy: -249.310178
where:
bonds (distance) C4'-P energy: -42.234
bonds (distance) P-C4' energy: -45.494
flat angles C4'-P-C4' energy: -52.452
flat angles P-C4'-P energy: -42.005
tors. eta vs tors. theta energy: -67.125
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: 6, replica: 4
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -822.137544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.137544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.154785 (E_RNA)
where:
Base-Base interactions energy: -573.129
where: short stacking energy: -234.868
Base-Backbone interact. energy: -1.962
local terms energy: -248.063493
where:
bonds (distance) C4'-P energy: -50.039
bonds (distance) P-C4' energy: -54.994
flat angles C4'-P-C4' energy: -48.407
flat angles P-C4'-P energy: -22.479
tors. eta vs tors. theta energy: -72.145
Dist. restrs. and SS energy: 1.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -767.248253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.248253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.391173 (E_RNA)
where:
Base-Base interactions energy: -530.311
where: short stacking energy: -213.133
Base-Backbone interact. energy: -0.808
local terms energy: -238.271677
where:
bonds (distance) C4'-P energy: -42.638
bonds (distance) P-C4' energy: -48.379
flat angles C4'-P-C4' energy: -48.795
flat angles P-C4'-P energy: -36.739
tors. eta vs tors. theta energy: -61.721
Dist. restrs. and SS energy: 2.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -756.141447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.141447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.581669 (E_RNA)
where:
Base-Base interactions energy: -549.777
where: short stacking energy: -224.599
Base-Backbone interact. energy: -0.979
local terms energy: -205.826115
where:
bonds (distance) C4'-P energy: -24.410
bonds (distance) P-C4' energy: -39.188
flat angles C4'-P-C4' energy: -47.704
flat angles P-C4'-P energy: -30.491
tors. eta vs tors. theta energy: -64.033
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -755.928076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.928076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.227363 (E_RNA)
where:
Base-Base interactions energy: -544.081
where: short stacking energy: -208.706
Base-Backbone interact. energy: 2.501
local terms energy: -214.647517
where:
bonds (distance) C4'-P energy: -49.337
bonds (distance) P-C4' energy: -40.993
flat angles C4'-P-C4' energy: -39.064
flat angles P-C4'-P energy: -28.126
tors. eta vs tors. theta energy: -57.127
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: 10, replica: 7
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -677.062943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.062943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.755505 (E_RNA)
where:
Base-Base interactions energy: -473.744
where: short stacking energy: -197.759
Base-Backbone interact. energy: 5.228
local terms energy: -214.239674
where:
bonds (distance) C4'-P energy: -33.952
bonds (distance) P-C4' energy: -45.409
flat angles C4'-P-C4' energy: -50.695
flat angles P-C4'-P energy: -32.384
tors. eta vs tors. theta energy: -51.800
Dist. restrs. and SS energy: 5.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -910.184729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.184729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.170501 (E_RNA)
where:
Base-Base interactions energy: -627.179
where: short stacking energy: -276.117
Base-Backbone interact. energy: -0.638
local terms energy: -283.352878
where:
bonds (distance) C4'-P energy: -55.293
bonds (distance) P-C4' energy: -51.464
flat angles C4'-P-C4' energy: -53.131
flat angles P-C4'-P energy: -45.437
tors. eta vs tors. theta energy: -78.028
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: 5
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -914.138073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.138073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.022201 (E_RNA)
where:
Base-Base interactions energy: -639.793
where: short stacking energy: -272.129
Base-Backbone interact. energy: -1.159
local terms energy: -274.070257
where:
bonds (distance) C4'-P energy: -50.823
bonds (distance) P-C4' energy: -44.382
flat angles C4'-P-C4' energy: -57.530
flat angles P-C4'-P energy: -40.624
tors. eta vs tors. theta energy: -80.711
Dist. restrs. and SS energy: 0.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -877.834560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.834560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.726317 (E_RNA)
where:
Base-Base interactions energy: -604.685
where: short stacking energy: -245.927
Base-Backbone interact. energy: -1.116
local terms energy: -272.925645
where:
bonds (distance) C4'-P energy: -46.234
bonds (distance) P-C4' energy: -58.674
flat angles C4'-P-C4' energy: -54.319
flat angles P-C4'-P energy: -40.417
tors. eta vs tors. theta energy: -73.282
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: 4, replica: 10
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -875.142916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.142916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.568887 (E_RNA)
where:
Base-Base interactions energy: -611.650
where: short stacking energy: -251.841
Base-Backbone interact. energy: -1.672
local terms energy: -262.247242
where:
bonds (distance) C4'-P energy: -52.295
bonds (distance) P-C4' energy: -38.965
flat angles C4'-P-C4' energy: -52.972
flat angles P-C4'-P energy: -40.341
tors. eta vs tors. theta energy: -77.673
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -850.919521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.919521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.735494 (E_RNA)
where:
Base-Base interactions energy: -589.726
where: short stacking energy: -245.723
Base-Backbone interact. energy: -0.437
local terms energy: -263.572032
where:
bonds (distance) C4'-P energy: -53.529
bonds (distance) P-C4' energy: -43.578
flat angles C4'-P-C4' energy: -56.157
flat angles P-C4'-P energy: -38.415
tors. eta vs tors. theta energy: -71.893
Dist. restrs. and SS energy: 2.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -798.177514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.177514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.458324 (E_RNA)
where:
Base-Base interactions energy: -554.876
where: short stacking energy: -212.956
Base-Backbone interact. energy: -1.701
local terms energy: -241.881384
where:
bonds (distance) C4'-P energy: -47.219
bonds (distance) P-C4' energy: -49.254
flat angles C4'-P-C4' energy: -53.445
flat angles P-C4'-P energy: -35.216
tors. eta vs tors. theta energy: -56.748
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -731.459840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.459840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.914076 (E_RNA)
where:
Base-Base interactions energy: -525.173
where: short stacking energy: -220.571
Base-Backbone interact. energy: -1.473
local terms energy: -205.267861
where:
bonds (distance) C4'-P energy: -37.452
bonds (distance) P-C4' energy: -41.316
flat angles C4'-P-C4' energy: -45.608
flat angles P-C4'-P energy: -22.685
tors. eta vs tors. theta energy: -58.207
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: 8, replica: 3
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -756.375519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.375519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.072359 (E_RNA)
where:
Base-Base interactions energy: -528.335
where: short stacking energy: -217.409
Base-Backbone interact. energy: -1.305
local terms energy: -227.431913
where:
bonds (distance) C4'-P energy: -43.328
bonds (distance) P-C4' energy: -41.419
flat angles C4'-P-C4' energy: -49.736
flat angles P-C4'-P energy: -28.362
tors. eta vs tors. theta energy: -64.587
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: 9, replica: 1
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -729.961765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.961765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.745611 (E_RNA)
where:
Base-Base interactions energy: -540.084
where: short stacking energy: -209.455
Base-Backbone interact. energy: -0.384
local terms energy: -190.277611
where:
bonds (distance) C4'-P energy: -22.396
bonds (distance) P-C4' energy: -45.685
flat angles C4'-P-C4' energy: -43.113
flat angles P-C4'-P energy: -26.582
tors. eta vs tors. theta energy: -52.502
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: 10, replica: 7
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -710.485708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.485708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.539081 (E_RNA)
where:
Base-Base interactions energy: -502.489
where: short stacking energy: -200.248
Base-Backbone interact. energy: 2.472
local terms energy: -211.522664
where:
bonds (distance) C4'-P energy: -31.589
bonds (distance) P-C4' energy: -45.413
flat angles C4'-P-C4' energy: -50.983
flat angles P-C4'-P energy: -34.944
tors. eta vs tors. theta energy: -48.592
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: 5
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -938.225266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.225266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.806383 (E_RNA)
where:
Base-Base interactions energy: -663.905
where: short stacking energy: -280.156
Base-Backbone interact. energy: -2.068
local terms energy: -272.833247
where:
bonds (distance) C4'-P energy: -57.238
bonds (distance) P-C4' energy: -51.850
flat angles C4'-P-C4' energy: -53.410
flat angles P-C4'-P energy: -33.084
tors. eta vs tors. theta energy: -77.251
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -892.143266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.143266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.498236 (E_RNA)
where:
Base-Base interactions energy: -630.016
where: short stacking energy: -256.938
Base-Backbone interact. energy: -0.134
local terms energy: -262.347601
where:
bonds (distance) C4'-P energy: -54.495
bonds (distance) P-C4' energy: -57.132
flat angles C4'-P-C4' energy: -46.568
flat angles P-C4'-P energy: -30.154
tors. eta vs tors. theta energy: -73.998
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -883.876334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.876334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.658881 (E_RNA)
where:
Base-Base interactions energy: -613.506
where: short stacking energy: -263.868
Base-Backbone interact. energy: -0.964
local terms energy: -270.188868
where:
bonds (distance) C4'-P energy: -56.188
bonds (distance) P-C4' energy: -47.117
flat angles C4'-P-C4' energy: -53.044
flat angles P-C4'-P energy: -37.617
tors. eta vs tors. theta energy: -76.222
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: 4, replica: 2
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -854.278622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.278622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.712329 (E_RNA)
where:
Base-Base interactions energy: -597.353
where: short stacking energy: -241.374
Base-Backbone interact. energy: -0.955
local terms energy: -256.404005
where:
bonds (distance) C4'-P energy: -54.536
bonds (distance) P-C4' energy: -47.534
flat angles C4'-P-C4' energy: -49.394
flat angles P-C4'-P energy: -36.659
tors. eta vs tors. theta energy: -68.281
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -835.189353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.189353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.718841 (E_RNA)
where:
Base-Base interactions energy: -597.527
where: short stacking energy: -239.834
Base-Backbone interact. energy: -0.743
local terms energy: -237.448896
where:
bonds (distance) C4'-P energy: -41.591
bonds (distance) P-C4' energy: -42.405
flat angles C4'-P-C4' energy: -51.759
flat angles P-C4'-P energy: -33.989
tors. eta vs tors. theta energy: -67.705
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -807.926490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.926490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.173255 (E_RNA)
where:
Base-Base interactions energy: -568.924
where: short stacking energy: -232.424
Base-Backbone interact. energy: -1.115
local terms energy: -239.134399
where:
bonds (distance) C4'-P energy: -44.643
bonds (distance) P-C4' energy: -40.146
flat angles C4'-P-C4' energy: -54.926
flat angles P-C4'-P energy: -32.398
tors. eta vs tors. theta energy: -67.021
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: 3
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -805.442610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.442610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.167521 (E_RNA)
where:
Base-Base interactions energy: -573.008
where: short stacking energy: -218.607
Base-Backbone interact. energy: -2.109
local terms energy: -231.050498
where:
bonds (distance) C4'-P energy: -46.601
bonds (distance) P-C4' energy: -40.308
flat angles C4'-P-C4' energy: -48.351
flat angles P-C4'-P energy: -30.453
tors. eta vs tors. theta energy: -65.338
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -729.501343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.501343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.727157 (E_RNA)
where:
Base-Base interactions energy: -518.432
where: short stacking energy: -194.903
Base-Backbone interact. energy: 0.560
local terms energy: -211.855727
where:
bonds (distance) C4'-P energy: -34.274
bonds (distance) P-C4' energy: -35.621
flat angles C4'-P-C4' energy: -51.324
flat angles P-C4'-P energy: -29.281
tors. eta vs tors. theta energy: -61.356
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -745.548703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.548703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.527757 (E_RNA)
where:
Base-Base interactions energy: -535.495
where: short stacking energy: -199.794
Base-Backbone interact. energy: -0.699
local terms energy: -210.333523
where:
bonds (distance) C4'-P energy: -28.007
bonds (distance) P-C4' energy: -43.708
flat angles C4'-P-C4' energy: -51.170
flat angles P-C4'-P energy: -36.693
tors. eta vs tors. theta energy: -50.755
Dist. restrs. and SS energy: 0.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -683.522575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.522575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.035496 (E_RNA)
where:
Base-Base interactions energy: -475.240
where: short stacking energy: -176.895
Base-Backbone interact. energy: -0.518
local terms energy: -209.277277
where:
bonds (distance) C4'-P energy: -47.902
bonds (distance) P-C4' energy: -43.417
flat angles C4'-P-C4' energy: -44.122
flat angles P-C4'-P energy: -27.978
tors. eta vs tors. theta energy: -45.858
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: 1, replica: 5
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -923.787371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.787371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.527799 (E_RNA)
where:
Base-Base interactions energy: -647.158
where: short stacking energy: -273.203
Base-Backbone interact. energy: -0.586
local terms energy: -276.783208
where:
bonds (distance) C4'-P energy: -48.603
bonds (distance) P-C4' energy: -50.617
flat angles C4'-P-C4' energy: -58.410
flat angles P-C4'-P energy: -40.557
tors. eta vs tors. theta energy: -78.596
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: 9
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -917.167290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.167290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.540690 (E_RNA)
where:
Base-Base interactions energy: -637.429
where: short stacking energy: -261.763
Base-Backbone interact. energy: -0.768
local terms energy: -279.344024
where:
bonds (distance) C4'-P energy: -63.498
bonds (distance) P-C4' energy: -46.486
flat angles C4'-P-C4' energy: -60.594
flat angles P-C4'-P energy: -33.766
tors. eta vs tors. theta energy: -74.999
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: 3, replica: 10
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -889.240209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.240209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.533282 (E_RNA)
where:
Base-Base interactions energy: -628.664
where: short stacking energy: -267.166
Base-Backbone interact. energy: -0.791
local terms energy: -260.079149
where:
bonds (distance) C4'-P energy: -49.633
bonds (distance) P-C4' energy: -38.538
flat angles C4'-P-C4' energy: -59.132
flat angles P-C4'-P energy: -39.548
tors. eta vs tors. theta energy: -73.228
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -863.731954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.731954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.498257 (E_RNA)
where:
Base-Base interactions energy: -603.441
where: short stacking energy: -245.802
Base-Backbone interact. energy: -1.237
local terms energy: -259.820385
where:
bonds (distance) C4'-P energy: -42.273
bonds (distance) P-C4' energy: -52.859
flat angles C4'-P-C4' energy: -58.410
flat angles P-C4'-P energy: -36.247
tors. eta vs tors. theta energy: -70.031
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: 5, replica: 6
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -846.544051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.544051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.044312 (E_RNA)
where:
Base-Base interactions energy: -585.134
where: short stacking energy: -251.241
Base-Backbone interact. energy: -3.062
local terms energy: -258.848780
where:
bonds (distance) C4'-P energy: -41.855
bonds (distance) P-C4' energy: -46.987
flat angles C4'-P-C4' energy: -59.496
flat angles P-C4'-P energy: -31.735
tors. eta vs tors. theta energy: -78.776
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: 4
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -808.695631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.695631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.236968 (E_RNA)
where:
Base-Base interactions energy: -569.278
where: short stacking energy: -237.481
Base-Backbone interact. energy: -0.653
local terms energy: -240.305736
where:
bonds (distance) C4'-P energy: -46.091
bonds (distance) P-C4' energy: -42.980
flat angles C4'-P-C4' energy: -55.074
flat angles P-C4'-P energy: -25.715
tors. eta vs tors. theta energy: -70.446
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: 7, replica: 3
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -778.906211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.906211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.941027 (E_RNA)
where:
Base-Base interactions energy: -553.307
where: short stacking energy: -229.186
Base-Backbone interact. energy: -0.404
local terms energy: -226.229336
where:
bonds (distance) C4'-P energy: -40.237
bonds (distance) P-C4' energy: -47.466
flat angles C4'-P-C4' energy: -47.297
flat angles P-C4'-P energy: -25.811
tors. eta vs tors. theta energy: -65.419
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: 8, replica: 7
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -747.327406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.327406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.699987 (E_RNA)
where:
Base-Base interactions energy: -516.612
where: short stacking energy: -212.312
Base-Backbone interact. energy: 1.545
local terms energy: -233.632911
where:
bonds (distance) C4'-P energy: -36.012
bonds (distance) P-C4' energy: -53.289
flat angles C4'-P-C4' energy: -51.052
flat angles P-C4'-P energy: -35.839
tors. eta vs tors. theta energy: -57.441
Dist. restrs. and SS energy: 1.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -712.166317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.166317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.709402 (E_RNA)
where:
Base-Base interactions energy: -500.130
where: short stacking energy: -195.167
Base-Backbone interact. energy: -2.091
local terms energy: -212.488094
where:
bonds (distance) C4'-P energy: -45.937
bonds (distance) P-C4' energy: -36.546
flat angles C4'-P-C4' energy: -43.005
flat angles P-C4'-P energy: -28.319
tors. eta vs tors. theta energy: -58.681
Dist. restrs. and SS energy: 2.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -696.233604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.233604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.102679 (E_RNA)
where:
Base-Base interactions energy: -491.781
where: short stacking energy: -194.105
Base-Backbone interact. energy: -0.599
local terms energy: -204.722766
where:
bonds (distance) C4'-P energy: -37.508
bonds (distance) P-C4' energy: -46.780
flat angles C4'-P-C4' energy: -33.893
flat angles P-C4'-P energy: -29.152
tors. eta vs tors. theta energy: -57.390
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -934.986712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.986712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.719084 (E_RNA)
where:
Base-Base interactions energy: -650.031
where: short stacking energy: -279.043
Base-Backbone interact. energy: -1.912
local terms energy: -284.776738
where:
bonds (distance) C4'-P energy: -47.337
bonds (distance) P-C4' energy: -56.241
flat angles C4'-P-C4' energy: -58.339
flat angles P-C4'-P energy: -45.226
tors. eta vs tors. theta energy: -77.634
Dist. restrs. and SS energy: 1.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -908.693374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.693374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.069115 (E_RNA)
where:
Base-Base interactions energy: -629.603
where: short stacking energy: -264.051
Base-Backbone interact. energy: -0.376
local terms energy: -279.090275
where:
bonds (distance) C4'-P energy: -47.321
bonds (distance) P-C4' energy: -53.174
flat angles C4'-P-C4' energy: -58.178
flat angles P-C4'-P energy: -40.462
tors. eta vs tors. theta energy: -79.956
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -888.943254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.943254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.759904 (E_RNA)
where:
Base-Base interactions energy: -616.636
where: short stacking energy: -273.400
Base-Backbone interact. energy: -0.517
local terms energy: -272.607201
where:
bonds (distance) C4'-P energy: -55.602
bonds (distance) P-C4' energy: -45.244
flat angles C4'-P-C4' energy: -49.337
flat angles P-C4'-P energy: -44.003
tors. eta vs tors. theta energy: -78.420
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: 4, replica: 10
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -875.259985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.259985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.029031 (E_RNA)
where:
Base-Base interactions energy: -601.646
where: short stacking energy: -252.816
Base-Backbone interact. energy: -0.496
local terms energy: -273.887444
where:
bonds (distance) C4'-P energy: -51.840
bonds (distance) P-C4' energy: -55.834
flat angles C4'-P-C4' energy: -54.432
flat angles P-C4'-P energy: -36.673
tors. eta vs tors. theta energy: -75.108
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: 5, replica: 6
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -846.607869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.607869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.410470 (E_RNA)
where:
Base-Base interactions energy: -575.531
where: short stacking energy: -238.848
Base-Backbone interact. energy: -1.756
local terms energy: -270.123440
where:
bonds (distance) C4'-P energy: -53.496
bonds (distance) P-C4' energy: -47.247
flat angles C4'-P-C4' energy: -55.418
flat angles P-C4'-P energy: -40.818
tors. eta vs tors. theta energy: -73.143
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: 6, replica: 4
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -828.433104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.433104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.968439 (E_RNA)
where:
Base-Base interactions energy: -580.129
where: short stacking energy: -253.729
Base-Backbone interact. energy: -1.367
local terms energy: -247.472438
where:
bonds (distance) C4'-P energy: -41.606
bonds (distance) P-C4' energy: -36.684
flat angles C4'-P-C4' energy: -52.743
flat angles P-C4'-P energy: -38.845
tors. eta vs tors. theta energy: -77.594
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: 7, replica: 3
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -806.958657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.958657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.586842 (E_RNA)
where:
Base-Base interactions energy: -572.579
where: short stacking energy: -226.806
Base-Backbone interact. energy: -1.881
local terms energy: -233.127090
where:
bonds (distance) C4'-P energy: -45.073
bonds (distance) P-C4' energy: -47.454
flat angles C4'-P-C4' energy: -46.568
flat angles P-C4'-P energy: -30.993
tors. eta vs tors. theta energy: -63.039
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: 7
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -742.866659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.866659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.250015 (E_RNA)
where:
Base-Base interactions energy: -529.388
where: short stacking energy: -228.501
Base-Backbone interact. energy: -0.307
local terms energy: -214.555026
where:
bonds (distance) C4'-P energy: -35.039
bonds (distance) P-C4' energy: -46.008
flat angles C4'-P-C4' energy: -51.927
flat angles P-C4'-P energy: -25.245
tors. eta vs tors. theta energy: -56.336
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: 9, replica: 8
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -707.100728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.100728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.637957 (E_RNA)
where:
Base-Base interactions energy: -484.704
where: short stacking energy: -194.528
Base-Backbone interact. energy: -1.712
local terms energy: -221.221465
where:
bonds (distance) C4'-P energy: -43.753
bonds (distance) P-C4' energy: -50.080
flat angles C4'-P-C4' energy: -45.699
flat angles P-C4'-P energy: -29.532
tors. eta vs tors. theta energy: -52.158
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -699.477184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.477184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.025244 (E_RNA)
where:
Base-Base interactions energy: -500.044
where: short stacking energy: -205.360
Base-Backbone interact. energy: -0.662
local terms energy: -199.319159
where:
bonds (distance) C4'-P energy: -36.513
bonds (distance) P-C4' energy: -34.138
flat angles C4'-P-C4' energy: -47.249
flat angles P-C4'-P energy: -35.264
tors. eta vs tors. theta energy: -46.155
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: 1, replica: 5
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -940.326076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.326076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.605493 (E_RNA)
where:
Base-Base interactions energy: -652.870
where: short stacking energy: -262.378
Base-Backbone interact. energy: 1.303
local terms energy: -289.038273
where:
bonds (distance) C4'-P energy: -50.347
bonds (distance) P-C4' energy: -53.203
flat angles C4'-P-C4' energy: -61.149
flat angles P-C4'-P energy: -44.681
tors. eta vs tors. theta energy: -79.659
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -903.561125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.561125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.307326 (E_RNA)
where:
Base-Base interactions energy: -626.090
where: short stacking energy: -265.044
Base-Backbone interact. energy: -0.652
local terms energy: -277.565209
where:
bonds (distance) C4'-P energy: -47.676
bonds (distance) P-C4' energy: -49.697
flat angles C4'-P-C4' energy: -59.628
flat angles P-C4'-P energy: -43.597
tors. eta vs tors. theta energy: -76.967
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: 3, replica: 2
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -897.443206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.443206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.141302 (E_RNA)
where:
Base-Base interactions energy: -625.002
where: short stacking energy: -273.775
Base-Backbone interact. energy: -2.631
local terms energy: -270.508587
where:
bonds (distance) C4'-P energy: -40.680
bonds (distance) P-C4' energy: -56.274
flat angles C4'-P-C4' energy: -60.835
flat angles P-C4'-P energy: -37.942
tors. eta vs tors. theta energy: -74.777
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: 4, replica: 10
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -876.660206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.660206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.098537 (E_RNA)
where:
Base-Base interactions energy: -613.062
where: short stacking energy: -271.541
Base-Backbone interact. energy: 1.214
local terms energy: -265.251211
where:
bonds (distance) C4'-P energy: -42.234
bonds (distance) P-C4' energy: -50.559
flat angles C4'-P-C4' energy: -54.597
flat angles P-C4'-P energy: -40.969
tors. eta vs tors. theta energy: -76.892
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: 5, replica: 6
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -849.031453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.031453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.632327 (E_RNA)
where:
Base-Base interactions energy: -588.246
where: short stacking energy: -246.983
Base-Backbone interact. energy: -0.487
local terms energy: -261.898632
where:
bonds (distance) C4'-P energy: -55.981
bonds (distance) P-C4' energy: -45.516
flat angles C4'-P-C4' energy: -55.862
flat angles P-C4'-P energy: -30.995
tors. eta vs tors. theta energy: -73.544
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: 6, replica: 4
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -807.890654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.890654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.295480 (E_RNA)
where:
Base-Base interactions energy: -574.242
where: short stacking energy: -227.369
Base-Backbone interact. energy: -0.712
local terms energy: -234.341224
where:
bonds (distance) C4'-P energy: -34.367
bonds (distance) P-C4' energy: -52.022
flat angles C4'-P-C4' energy: -55.120
flat angles P-C4'-P energy: -32.701
tors. eta vs tors. theta energy: -60.131
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: 7, replica: 3
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -781.271693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.271693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.121125 (E_RNA)
where:
Base-Base interactions energy: -555.344
where: short stacking energy: -219.535
Base-Backbone interact. energy: -0.560
local terms energy: -226.217223
where:
bonds (distance) C4'-P energy: -51.359
bonds (distance) P-C4' energy: -40.614
flat angles C4'-P-C4' energy: -53.330
flat angles P-C4'-P energy: -24.870
tors. eta vs tors. theta energy: -56.044
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -751.918950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.918950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.866704 (E_RNA)
where:
Base-Base interactions energy: -526.105
where: short stacking energy: -208.456
Base-Backbone interact. energy: -0.589
local terms energy: -226.172326
where:
bonds (distance) C4'-P energy: -42.046
bonds (distance) P-C4' energy: -42.650
flat angles C4'-P-C4' energy: -45.410
flat angles P-C4'-P energy: -35.970
tors. eta vs tors. theta energy: -60.095
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: 9, replica: 8
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -690.794391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.794391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.201910 (E_RNA)
where:
Base-Base interactions energy: -488.104
where: short stacking energy: -186.758
Base-Backbone interact. energy: 0.465
local terms energy: -206.563480
where:
bonds (distance) C4'-P energy: -47.214
bonds (distance) P-C4' energy: -44.677
flat angles C4'-P-C4' energy: -37.107
flat angles P-C4'-P energy: -34.178
tors. eta vs tors. theta energy: -43.387
Dist. restrs. and SS energy: 3.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -728.223822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.223822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.532440 (E_RNA)
where:
Base-Base interactions energy: -514.218
where: short stacking energy: -204.143
Base-Backbone interact. energy: -0.197
local terms energy: -216.117984
where:
bonds (distance) C4'-P energy: -35.716
bonds (distance) P-C4' energy: -55.902
flat angles C4'-P-C4' energy: -40.855
flat angles P-C4'-P energy: -26.611
tors. eta vs tors. theta energy: -57.034
Dist. restrs. and SS energy: 2.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -926.070531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.070531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.292498 (E_RNA)
where:
Base-Base interactions energy: -655.750
where: short stacking energy: -267.751
Base-Backbone interact. energy: -0.280
local terms energy: -270.262690
where:
bonds (distance) C4'-P energy: -41.598
bonds (distance) P-C4' energy: -51.826
flat angles C4'-P-C4' energy: -58.592
flat angles P-C4'-P energy: -39.206
tors. eta vs tors. theta energy: -79.041
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -925.380270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.380270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.285975 (E_RNA)
where:
Base-Base interactions energy: -644.740
where: short stacking energy: -255.829
Base-Backbone interact. energy: -1.043
local terms energy: -280.503195
where:
bonds (distance) C4'-P energy: -52.215
bonds (distance) P-C4' energy: -57.252
flat angles C4'-P-C4' energy: -55.468
flat angles P-C4'-P energy: -40.412
tors. eta vs tors. theta energy: -75.155
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: 3, replica: 2
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -895.395441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.395441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.931477 (E_RNA)
where:
Base-Base interactions energy: -622.283
where: short stacking energy: -270.269
Base-Backbone interact. energy: -0.113
local terms energy: -273.534991
where:
bonds (distance) C4'-P energy: -51.809
bonds (distance) P-C4' energy: -55.262
flat angles C4'-P-C4' energy: -46.916
flat angles P-C4'-P energy: -40.759
tors. eta vs tors. theta energy: -78.789
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: 4, replica: 10
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -881.599170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.599170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.459375 (E_RNA)
where:
Base-Base interactions energy: -620.249
where: short stacking energy: -269.746
Base-Backbone interact. energy: 3.420
local terms energy: -265.630750
where:
bonds (distance) C4'-P energy: -56.170
bonds (distance) P-C4' energy: -48.018
flat angles C4'-P-C4' energy: -53.649
flat angles P-C4'-P energy: -28.148
tors. eta vs tors. theta energy: -79.645
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -859.200666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.200666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.452184 (E_RNA)
where:
Base-Base interactions energy: -611.971
where: short stacking energy: -245.132
Base-Backbone interact. energy: -0.459
local terms energy: -247.022242
where:
bonds (distance) C4'-P energy: -35.020
bonds (distance) P-C4' energy: -43.220
flat angles C4'-P-C4' energy: -56.229
flat angles P-C4'-P energy: -39.721
tors. eta vs tors. theta energy: -72.832
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -782.768201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.768201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.618230 (E_RNA)
where:
Base-Base interactions energy: -558.186
where: short stacking energy: -218.585
Base-Backbone interact. energy: -1.216
local terms energy: -224.215332
where:
bonds (distance) C4'-P energy: -51.775
bonds (distance) P-C4' energy: -39.123
flat angles C4'-P-C4' energy: -40.760
flat angles P-C4'-P energy: -28.848
tors. eta vs tors. theta energy: -63.709
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: 7
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -796.938772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.938772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.027769 (E_RNA)
where:
Base-Base interactions energy: -570.967
where: short stacking energy: -219.092
Base-Backbone interact. energy: -1.065
local terms energy: -225.995710
where:
bonds (distance) C4'-P energy: -49.640
bonds (distance) P-C4' energy: -37.622
flat angles C4'-P-C4' energy: -51.104
flat angles P-C4'-P energy: -32.031
tors. eta vs tors. theta energy: -55.598
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: 3
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -735.826749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.826749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.870533 (E_RNA)
where:
Base-Base interactions energy: -529.073
where: short stacking energy: -220.428
Base-Backbone interact. energy: 0.140
local terms energy: -207.937453
where:
bonds (distance) C4'-P energy: -27.075
bonds (distance) P-C4' energy: -43.639
flat angles C4'-P-C4' energy: -49.511
flat angles P-C4'-P energy: -27.714
tors. eta vs tors. theta energy: -59.998
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: 9, replica: 1
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -728.177111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.177111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.715729 (E_RNA)
where:
Base-Base interactions energy: -518.373
where: short stacking energy: -198.008
Base-Backbone interact. energy: 2.864
local terms energy: -213.207451
where:
bonds (distance) C4'-P energy: -38.851
bonds (distance) P-C4' energy: -43.146
flat angles C4'-P-C4' energy: -44.151
flat angles P-C4'-P energy: -32.595
tors. eta vs tors. theta energy: -54.465
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: 10, replica: 8
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -676.246545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.246545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.128128 (E_RNA)
where:
Base-Base interactions energy: -488.842
where: short stacking energy: -197.310
Base-Backbone interact. energy: -1.196
local terms energy: -187.089578
where:
bonds (distance) C4'-P energy: -33.589
bonds (distance) P-C4' energy: -44.547
flat angles C4'-P-C4' energy: -43.643
flat angles P-C4'-P energy: -19.506
tors. eta vs tors. theta energy: -45.804
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: 9
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -911.913410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.913410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.385663 (E_RNA)
where:
Base-Base interactions energy: -641.419
where: short stacking energy: -250.638
Base-Backbone interact. energy: -0.571
local terms energy: -272.395498
where:
bonds (distance) C4'-P energy: -54.399
bonds (distance) P-C4' energy: -49.025
flat angles C4'-P-C4' energy: -58.731
flat angles P-C4'-P energy: -39.381
tors. eta vs tors. theta energy: -70.860
Dist. restrs. and SS energy: 2.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -906.922617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.922617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.457330 (E_RNA)
where:
Base-Base interactions energy: -635.370
where: short stacking energy: -258.039
Base-Backbone interact. energy: -1.863
local terms energy: -270.224390
where:
bonds (distance) C4'-P energy: -44.143
bonds (distance) P-C4' energy: -60.268
flat angles C4'-P-C4' energy: -57.669
flat angles P-C4'-P energy: -31.154
tors. eta vs tors. theta energy: -76.990
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: 3, replica: 2
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -903.083731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.083731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.534111 (E_RNA)
where:
Base-Base interactions energy: -624.688
where: short stacking energy: -259.489
Base-Backbone interact. energy: -0.667
local terms energy: -278.179322
where:
bonds (distance) C4'-P energy: -50.744
bonds (distance) P-C4' energy: -51.563
flat angles C4'-P-C4' energy: -63.116
flat angles P-C4'-P energy: -38.571
tors. eta vs tors. theta energy: -74.184
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: 6
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -862.026993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.026993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.570677 (E_RNA)
where:
Base-Base interactions energy: -603.992
where: short stacking energy: -245.047
Base-Backbone interact. energy: -0.416
local terms energy: -258.162968
where:
bonds (distance) C4'-P energy: -47.789
bonds (distance) P-C4' energy: -53.559
flat angles C4'-P-C4' energy: -55.747
flat angles P-C4'-P energy: -31.964
tors. eta vs tors. theta energy: -69.104
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -856.493586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.493586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.847915 (E_RNA)
where:
Base-Base interactions energy: -586.920
where: short stacking energy: -244.079
Base-Backbone interact. energy: -0.679
local terms energy: -270.248701
where:
bonds (distance) C4'-P energy: -51.459
bonds (distance) P-C4' energy: -47.878
flat angles C4'-P-C4' energy: -56.794
flat angles P-C4'-P energy: -36.897
tors. eta vs tors. theta energy: -77.221
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: 6, replica: 7
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -790.801468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.801468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.952395 (E_RNA)
where:
Base-Base interactions energy: -562.252
where: short stacking energy: -224.408
Base-Backbone interact. energy: -0.719
local terms energy: -228.981563
where:
bonds (distance) C4'-P energy: -48.703
bonds (distance) P-C4' energy: -42.167
flat angles C4'-P-C4' energy: -49.748
flat angles P-C4'-P energy: -31.401
tors. eta vs tors. theta energy: -56.963
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: 7, replica: 4
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -774.953427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.953427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.619303 (E_RNA)
where:
Base-Base interactions energy: -553.122
where: short stacking energy: -222.966
Base-Backbone interact. energy: -0.527
local terms energy: -221.969914
where:
bonds (distance) C4'-P energy: -42.227
bonds (distance) P-C4' energy: -33.253
flat angles C4'-P-C4' energy: -50.015
flat angles P-C4'-P energy: -36.129
tors. eta vs tors. theta energy: -60.346
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: 8, replica: 1
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -762.750772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.750772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.236157 (E_RNA)
where:
Base-Base interactions energy: -544.726
where: short stacking energy: -229.103
Base-Backbone interact. energy: -0.406
local terms energy: -218.104587
where:
bonds (distance) C4'-P energy: -41.356
bonds (distance) P-C4' energy: -38.144
flat angles C4'-P-C4' energy: -50.766
flat angles P-C4'-P energy: -32.198
tors. eta vs tors. theta energy: -55.641
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: 9, replica: 3
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -717.444132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.444132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.430860 (E_RNA)
where:
Base-Base interactions energy: -516.240
where: short stacking energy: -202.823
Base-Backbone interact. energy: -0.979
local terms energy: -201.211748
where:
bonds (distance) C4'-P energy: -43.202
bonds (distance) P-C4' energy: -34.098
flat angles C4'-P-C4' energy: -42.670
flat angles P-C4'-P energy: -19.516
tors. eta vs tors. theta energy: -61.725
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: 10, replica: 8
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -683.179795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.179795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.304308 (E_RNA)
where:
Base-Base interactions energy: -494.683
where: short stacking energy: -191.595
Base-Backbone interact. energy: -0.337
local terms energy: -189.284916
where:
bonds (distance) C4'-P energy: -45.296
bonds (distance) P-C4' energy: -37.176
flat angles C4'-P-C4' energy: -35.228
flat angles P-C4'-P energy: -26.460
tors. eta vs tors. theta energy: -45.126
Dist. restrs. and SS energy: 1.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -928.890302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.890302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.286963 (E_RNA)
where:
Base-Base interactions energy: -660.521
where: short stacking energy: -271.002
Base-Backbone interact. energy: -0.284
local terms energy: -268.481122
where:
bonds (distance) C4'-P energy: -51.867
bonds (distance) P-C4' energy: -54.421
flat angles C4'-P-C4' energy: -53.316
flat angles P-C4'-P energy: -34.532
tors. eta vs tors. theta energy: -74.346
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: 2, replica: 9
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -895.932476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.932476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.365150 (E_RNA)
where:
Base-Base interactions energy: -641.794
where: short stacking energy: -259.153
Base-Backbone interact. energy: -0.545
local terms energy: -255.025849
where:
bonds (distance) C4'-P energy: -50.938
bonds (distance) P-C4' energy: -45.631
flat angles C4'-P-C4' energy: -55.417
flat angles P-C4'-P energy: -32.275
tors. eta vs tors. theta energy: -70.764
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: 2
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -896.057053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.057053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.631671 (E_RNA)
where:
Base-Base interactions energy: -624.244
where: short stacking energy: -265.106
Base-Backbone interact. energy: 0.870
local terms energy: -273.258581
where:
bonds (distance) C4'-P energy: -38.603
bonds (distance) P-C4' energy: -50.284
flat angles C4'-P-C4' energy: -60.219
flat angles P-C4'-P energy: -41.207
tors. eta vs tors. theta energy: -82.946
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: 4, replica: 6
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -855.587605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.587605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.102886 (E_RNA)
where:
Base-Base interactions energy: -601.631
where: short stacking energy: -255.133
Base-Backbone interact. energy: -1.315
local terms energy: -253.156395
where:
bonds (distance) C4'-P energy: -52.929
bonds (distance) P-C4' energy: -40.043
flat angles C4'-P-C4' energy: -60.971
flat angles P-C4'-P energy: -30.315
tors. eta vs tors. theta energy: -68.899
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -839.915895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.915895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.915902 (E_RNA)
where:
Base-Base interactions energy: -578.251
where: short stacking energy: -236.939
Base-Backbone interact. energy: 1.488
local terms energy: -264.152619
where:
bonds (distance) C4'-P energy: -51.353
bonds (distance) P-C4' energy: -56.021
flat angles C4'-P-C4' energy: -56.896
flat angles P-C4'-P energy: -33.298
tors. eta vs tors. theta energy: -66.586
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: 6, replica: 7
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -794.223401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.223401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.655063 (E_RNA)
where:
Base-Base interactions energy: -549.921
where: short stacking energy: -212.254
Base-Backbone interact. energy: -1.356
local terms energy: -243.378209
where:
bonds (distance) C4'-P energy: -48.628
bonds (distance) P-C4' energy: -48.017
flat angles C4'-P-C4' energy: -49.455
flat angles P-C4'-P energy: -39.392
tors. eta vs tors. theta energy: -57.886
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -775.950357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.950357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.443502 (E_RNA)
where:
Base-Base interactions energy: -545.124
where: short stacking energy: -209.386
Base-Backbone interact. energy: -1.650
local terms energy: -229.669500
where:
bonds (distance) C4'-P energy: -44.720
bonds (distance) P-C4' energy: -45.147
flat angles C4'-P-C4' energy: -46.637
flat angles P-C4'-P energy: -35.823
tors. eta vs tors. theta energy: -57.343
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -732.373400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.373400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.348386 (E_RNA)
where:
Base-Base interactions energy: -537.637
where: short stacking energy: -220.888
Base-Backbone interact. energy: 1.446
local terms energy: -201.156554
where:
bonds (distance) C4'-P energy: -28.793
bonds (distance) P-C4' energy: -39.291
flat angles C4'-P-C4' energy: -43.263
flat angles P-C4'-P energy: -30.789
tors. eta vs tors. theta energy: -59.021
Dist. restrs. and SS energy: 4.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -766.008883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.008883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.374278 (E_RNA)
where:
Base-Base interactions energy: -546.501
where: short stacking energy: -228.193
Base-Backbone interact. energy: 1.248
local terms energy: -222.121098
where:
bonds (distance) C4'-P energy: -41.256
bonds (distance) P-C4' energy: -39.320
flat angles C4'-P-C4' energy: -46.851
flat angles P-C4'-P energy: -30.600
tors. eta vs tors. theta energy: -64.094
Dist. restrs. and SS energy: 1.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -676.269652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.269652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.535385 (E_RNA)
where:
Base-Base interactions energy: -469.623
where: short stacking energy: -184.375
Base-Backbone interact. energy: -0.804
local terms energy: -210.108342
where:
bonds (distance) C4'-P energy: -40.293
bonds (distance) P-C4' energy: -47.046
flat angles C4'-P-C4' energy: -44.880
flat angles P-C4'-P energy: -30.823
tors. eta vs tors. theta energy: -47.065
Dist. restrs. and SS energy: 4.266 (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: 171
Temperature: 0.900000
Total energy: -927.250681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.250681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.064692 (E_RNA)
where:
Base-Base interactions energy: -642.088
where: short stacking energy: -274.364
Base-Backbone interact. energy: -0.628
local terms energy: -285.348288
where:
bonds (distance) C4'-P energy: -50.392
bonds (distance) P-C4' energy: -50.929
flat angles C4'-P-C4' energy: -61.569
flat angles P-C4'-P energy: -41.905
tors. eta vs tors. theta energy: -80.553
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: 2, replica: 2
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -920.126244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.126244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.625955 (E_RNA)
where:
Base-Base interactions energy: -659.450
where: short stacking energy: -268.992
Base-Backbone interact. energy: 0.401
local terms energy: -261.576275
where:
bonds (distance) C4'-P energy: -37.640
bonds (distance) P-C4' energy: -52.228
flat angles C4'-P-C4' energy: -55.579
flat angles P-C4'-P energy: -36.104
tors. eta vs tors. theta energy: -80.026
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: 3, replica: 9
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -879.622084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.622084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.792305 (E_RNA)
where:
Base-Base interactions energy: -615.133
where: short stacking energy: -241.982
Base-Backbone interact. energy: -1.030
local terms energy: -264.629624
where:
bonds (distance) C4'-P energy: -51.825
bonds (distance) P-C4' energy: -57.912
flat angles C4'-P-C4' energy: -47.323
flat angles P-C4'-P energy: -41.019
tors. eta vs tors. theta energy: -66.551
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: 4, replica: 10
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -877.605601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.605601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.261859 (E_RNA)
where:
Base-Base interactions energy: -601.597
where: short stacking energy: -259.962
Base-Backbone interact. energy: -1.451
local terms energy: -275.214205
where:
bonds (distance) C4'-P energy: -52.166
bonds (distance) P-C4' energy: -51.747
flat angles C4'-P-C4' energy: -55.235
flat angles P-C4'-P energy: -38.582
tors. eta vs tors. theta energy: -77.484
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: 6
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -857.958237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.958237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.839012 (E_RNA)
where:
Base-Base interactions energy: -589.903
where: short stacking energy: -247.336
Base-Backbone interact. energy: -1.087
local terms energy: -267.849047
where:
bonds (distance) C4'-P energy: -47.879
bonds (distance) P-C4' energy: -52.747
flat angles C4'-P-C4' energy: -53.221
flat angles P-C4'-P energy: -39.119
tors. eta vs tors. theta energy: -74.883
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: 6, replica: 4
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -815.903928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.903928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.838422 (E_RNA)
where:
Base-Base interactions energy: -577.822
where: short stacking energy: -234.647
Base-Backbone interact. energy: 4.823
local terms energy: -243.839664
where:
bonds (distance) C4'-P energy: -47.837
bonds (distance) P-C4' energy: -42.321
flat angles C4'-P-C4' energy: -52.142
flat angles P-C4'-P energy: -36.103
tors. eta vs tors. theta energy: -65.437
Dist. restrs. and SS energy: 0.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -783.039372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.039372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.315826 (E_RNA)
where:
Base-Base interactions energy: -551.921
where: short stacking energy: -226.611
Base-Backbone interact. energy: -1.133
local terms energy: -233.261138
where:
bonds (distance) C4'-P energy: -50.242
bonds (distance) P-C4' energy: -35.276
flat angles C4'-P-C4' energy: -50.421
flat angles P-C4'-P energy: -33.183
tors. eta vs tors. theta energy: -64.139
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: 8, replica: 8
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -771.650624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.650624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.154515 (E_RNA)
where:
Base-Base interactions energy: -528.956
where: short stacking energy: -217.827
Base-Backbone interact. energy: -0.520
local terms energy: -243.678076
where:
bonds (distance) C4'-P energy: -48.573
bonds (distance) P-C4' energy: -36.770
flat angles C4'-P-C4' energy: -54.466
flat angles P-C4'-P energy: -39.793
tors. eta vs tors. theta energy: -64.076
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: 9, replica: 1
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -731.379822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.379822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.653001 (E_RNA)
where:
Base-Base interactions energy: -530.890
where: short stacking energy: -215.503
Base-Backbone interact. energy: -1.680
local terms energy: -202.083278
where:
bonds (distance) C4'-P energy: -44.214
bonds (distance) P-C4' energy: -39.598
flat angles C4'-P-C4' energy: -35.549
flat angles P-C4'-P energy: -19.775
tors. eta vs tors. theta energy: -62.947
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: 10, replica: 3
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -662.344103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.344103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.421565 (E_RNA)
where:
Base-Base interactions energy: -475.995
where: short stacking energy: -179.046
Base-Backbone interact. energy: -1.946
local terms energy: -185.481279
where:
bonds (distance) C4'-P energy: -34.069
bonds (distance) P-C4' energy: -43.535
flat angles C4'-P-C4' energy: -43.403
flat angles P-C4'-P energy: -21.208
tors. eta vs tors. theta energy: -43.266
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: 1, replica: 5
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -941.120661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.120661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.053014 (E_RNA)
where:
Base-Base interactions energy: -657.895
where: short stacking energy: -278.037
Base-Backbone interact. energy: -0.157
local terms energy: -284.001420
where:
bonds (distance) C4'-P energy: -56.261
bonds (distance) P-C4' energy: -53.441
flat angles C4'-P-C4' energy: -52.331
flat angles P-C4'-P energy: -39.714
tors. eta vs tors. theta energy: -82.255
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: 2, replica: 2
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -910.803204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.803204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.481200 (E_RNA)
where:
Base-Base interactions energy: -631.718
where: short stacking energy: -270.881
Base-Backbone interact. energy: -0.150
local terms energy: -279.614051
where:
bonds (distance) C4'-P energy: -49.503
bonds (distance) P-C4' energy: -54.537
flat angles C4'-P-C4' energy: -55.210
flat angles P-C4'-P energy: -41.570
tors. eta vs tors. theta energy: -78.794
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: 3, replica: 10
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -898.231702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.231702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.727040 (E_RNA)
where:
Base-Base interactions energy: -638.819
where: short stacking energy: -264.023
Base-Backbone interact. energy: -1.059
local terms energy: -258.849308
where:
bonds (distance) C4'-P energy: -43.328
bonds (distance) P-C4' energy: -49.264
flat angles C4'-P-C4' energy: -56.449
flat angles P-C4'-P energy: -34.366
tors. eta vs tors. theta energy: -75.443
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -877.689943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.689943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.939971 (E_RNA)
where:
Base-Base interactions energy: -615.008
where: short stacking energy: -258.770
Base-Backbone interact. energy: -0.597
local terms energy: -262.335605
where:
bonds (distance) C4'-P energy: -49.513
bonds (distance) P-C4' energy: -47.646
flat angles C4'-P-C4' energy: -53.274
flat angles P-C4'-P energy: -31.813
tors. eta vs tors. theta energy: -80.089
Dist. restrs. and SS energy: 0.250 (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: 4
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -814.974401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.974401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.237516 (E_RNA)
where:
Base-Base interactions energy: -565.041
where: short stacking energy: -251.184
Base-Backbone interact. energy: 2.325
local terms energy: -253.521967
where:
bonds (distance) C4'-P energy: -52.218
bonds (distance) P-C4' energy: -46.799
flat angles C4'-P-C4' energy: -51.498
flat angles P-C4'-P energy: -37.150
tors. eta vs tors. theta energy: -65.856
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: 6, replica: 6
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -833.045363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.045363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.151793 (E_RNA)
where:
Base-Base interactions energy: -586.980
where: short stacking energy: -227.432
Base-Backbone interact. energy: -1.213
local terms energy: -245.958666
where:
bonds (distance) C4'-P energy: -45.437
bonds (distance) P-C4' energy: -39.361
flat angles C4'-P-C4' energy: -50.166
flat angles P-C4'-P energy: -42.909
tors. eta vs tors. theta energy: -68.085
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: 7
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -786.020086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.020086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.854960 (E_RNA)
where:
Base-Base interactions energy: -552.737
where: short stacking energy: -235.254
Base-Backbone interact. energy: -0.170
local terms energy: -233.947863
where:
bonds (distance) C4'-P energy: -29.067
bonds (distance) P-C4' energy: -48.808
flat angles C4'-P-C4' energy: -51.444
flat angles P-C4'-P energy: -33.255
tors. eta vs tors. theta energy: -71.374
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: 8, replica: 8
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -762.637911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.637911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.567478 (E_RNA)
where:
Base-Base interactions energy: -527.713
where: short stacking energy: -225.538
Base-Backbone interact. energy: 0.302
local terms energy: -236.156820
where:
bonds (distance) C4'-P energy: -47.954
bonds (distance) P-C4' energy: -45.032
flat angles C4'-P-C4' energy: -49.252
flat angles P-C4'-P energy: -32.573
tors. eta vs tors. theta energy: -61.346
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -682.261055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.261055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.420187 (E_RNA)
where:
Base-Base interactions energy: -482.698
where: short stacking energy: -201.082
Base-Backbone interact. energy: -0.348
local terms energy: -201.374383
where:
bonds (distance) C4'-P energy: -37.015
bonds (distance) P-C4' energy: -49.278
flat angles C4'-P-C4' energy: -44.935
flat angles P-C4'-P energy: -18.461
tors. eta vs tors. theta energy: -51.686
Dist. restrs. and SS energy: 2.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -701.733736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.733736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.820850 (E_RNA)
where:
Base-Base interactions energy: -477.555
where: short stacking energy: -194.162
Base-Backbone interact. energy: -1.769
local terms energy: -226.496862
where:
bonds (distance) C4'-P energy: -46.154
bonds (distance) P-C4' energy: -48.770
flat angles C4'-P-C4' energy: -52.789
flat angles P-C4'-P energy: -26.033
tors. eta vs tors. theta energy: -52.751
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: 1, replica: 5
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -930.272976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.272976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.081447 (E_RNA)
where:
Base-Base interactions energy: -655.455
where: short stacking energy: -278.573
Base-Backbone interact. energy: -0.937
local terms energy: -274.688726
where:
bonds (distance) C4'-P energy: -48.564
bonds (distance) P-C4' energy: -51.843
flat angles C4'-P-C4' energy: -57.294
flat angles P-C4'-P energy: -42.898
tors. eta vs tors. theta energy: -74.089
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: 10
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -899.559086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.559086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.375147 (E_RNA)
where:
Base-Base interactions energy: -643.240
where: short stacking energy: -259.923
Base-Backbone interact. energy: -1.560
local terms energy: -255.575781
where:
bonds (distance) C4'-P energy: -49.330
bonds (distance) P-C4' energy: -45.525
flat angles C4'-P-C4' energy: -49.584
flat angles P-C4'-P energy: -30.788
tors. eta vs tors. theta energy: -80.349
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: 3, replica: 2
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -897.839240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.839240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.765006 (E_RNA)
where:
Base-Base interactions energy: -645.183
where: short stacking energy: -270.319
Base-Backbone interact. energy: 1.181
local terms energy: -254.762495
where:
bonds (distance) C4'-P energy: -48.940
bonds (distance) P-C4' energy: -48.740
flat angles C4'-P-C4' energy: -51.907
flat angles P-C4'-P energy: -32.263
tors. eta vs tors. theta energy: -72.913
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: 4, replica: 4
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -830.685799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.685799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.492498 (E_RNA)
where:
Base-Base interactions energy: -588.869
where: short stacking energy: -228.265
Base-Backbone interact. energy: -1.510
local terms energy: -242.114008
where:
bonds (distance) C4'-P energy: -50.351
bonds (distance) P-C4' energy: -54.557
flat angles C4'-P-C4' energy: -42.635
flat angles P-C4'-P energy: -40.161
tors. eta vs tors. theta energy: -54.410
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: 9
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -845.601801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.601801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.109175 (E_RNA)
where:
Base-Base interactions energy: -586.369
where: short stacking energy: -240.315
Base-Backbone interact. energy: -1.503
local terms energy: -258.236889
where:
bonds (distance) C4'-P energy: -58.330
bonds (distance) P-C4' energy: -41.629
flat angles C4'-P-C4' energy: -53.636
flat angles P-C4'-P energy: -35.276
tors. eta vs tors. theta energy: -69.366
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: 6, replica: 6
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -819.824645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.824645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.521990 (E_RNA)
where:
Base-Base interactions energy: -586.168
where: short stacking energy: -233.959
Base-Backbone interact. energy: -0.832
local terms energy: -233.522583
where:
bonds (distance) C4'-P energy: -36.468
bonds (distance) P-C4' energy: -45.239
flat angles C4'-P-C4' energy: -54.662
flat angles P-C4'-P energy: -33.756
tors. eta vs tors. theta energy: -63.397
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: 7, replica: 7
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -777.734976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.734976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.739404 (E_RNA)
where:
Base-Base interactions energy: -538.465
where: short stacking energy: -226.385
Base-Backbone interact. energy: -2.083
local terms energy: -238.191592
where:
bonds (distance) C4'-P energy: -36.831
bonds (distance) P-C4' energy: -45.115
flat angles C4'-P-C4' energy: -55.980
flat angles P-C4'-P energy: -30.803
tors. eta vs tors. theta energy: -69.463
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: 8, replica: 8
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -777.354433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.354433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.366345 (E_RNA)
where:
Base-Base interactions energy: -546.155
where: short stacking energy: -226.018
Base-Backbone interact. energy: -0.175
local terms energy: -237.036212
where:
bonds (distance) C4'-P energy: -40.070
bonds (distance) P-C4' energy: -47.010
flat angles C4'-P-C4' energy: -52.609
flat angles P-C4'-P energy: -32.660
tors. eta vs tors. theta energy: -64.687
Dist. restrs. and SS energy: 6.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -664.018743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.018743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.549899 (E_RNA)
where:
Base-Base interactions energy: -477.554
where: short stacking energy: -190.527
Base-Backbone interact. energy: -0.846
local terms energy: -188.149998
where:
bonds (distance) C4'-P energy: -31.230
bonds (distance) P-C4' energy: -41.461
flat angles C4'-P-C4' energy: -45.147
flat angles P-C4'-P energy: -22.378
tors. eta vs tors. theta energy: -47.934
Dist. restrs. and SS energy: 2.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -731.597089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.597089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.652669 (E_RNA)
where:
Base-Base interactions energy: -530.119
where: short stacking energy: -218.889
Base-Backbone interact. energy: 0.557
local terms energy: -207.090372
where:
bonds (distance) C4'-P energy: -37.425
bonds (distance) P-C4' energy: -42.305
flat angles C4'-P-C4' energy: -50.845
flat angles P-C4'-P energy: -15.900
tors. eta vs tors. theta energy: -60.616
Dist. restrs. and SS energy: 5.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -928.721375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.721375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.532332 (E_RNA)
where:
Base-Base interactions energy: -667.108
where: short stacking energy: -289.786
Base-Backbone interact. energy: 0.573
local terms energy: -262.997012
where:
bonds (distance) C4'-P energy: -38.369
bonds (distance) P-C4' energy: -43.508
flat angles C4'-P-C4' energy: -58.227
flat angles P-C4'-P energy: -42.784
tors. eta vs tors. theta energy: -80.108
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: 10
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -899.977738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.977738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.259011 (E_RNA)
where:
Base-Base interactions energy: -620.958
where: short stacking energy: -265.624
Base-Backbone interact. energy: -0.127
local terms energy: -279.173636
where:
bonds (distance) C4'-P energy: -49.212
bonds (distance) P-C4' energy: -58.161
flat angles C4'-P-C4' energy: -55.789
flat angles P-C4'-P energy: -39.926
tors. eta vs tors. theta energy: -76.085
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -887.864935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.864935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.419583 (E_RNA)
where:
Base-Base interactions energy: -627.661
where: short stacking energy: -254.173
Base-Backbone interact. energy: -0.328
local terms energy: -260.430657
where:
bonds (distance) C4'-P energy: -48.389
bonds (distance) P-C4' energy: -57.248
flat angles C4'-P-C4' energy: -46.864
flat angles P-C4'-P energy: -35.567
tors. eta vs tors. theta energy: -72.363
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -812.350544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.350544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.616414 (E_RNA)
where:
Base-Base interactions energy: -571.549
where: short stacking energy: -228.378
Base-Backbone interact. energy: -1.023
local terms energy: -241.044911
where:
bonds (distance) C4'-P energy: -42.421
bonds (distance) P-C4' energy: -58.323
flat angles C4'-P-C4' energy: -54.142
flat angles P-C4'-P energy: -28.296
tors. eta vs tors. theta energy: -57.862
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: 5, replica: 6
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -842.206580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.206580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.782542 (E_RNA)
where:
Base-Base interactions energy: -591.047
where: short stacking energy: -223.834
Base-Backbone interact. energy: -1.233
local terms energy: -250.502503
where:
bonds (distance) C4'-P energy: -51.333
bonds (distance) P-C4' energy: -51.115
flat angles C4'-P-C4' energy: -53.522
flat angles P-C4'-P energy: -38.325
tors. eta vs tors. theta energy: -56.207
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -813.280901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.280901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.047098 (E_RNA)
where:
Base-Base interactions energy: -576.786
where: short stacking energy: -229.880
Base-Backbone interact. energy: -1.108
local terms energy: -236.153219
where:
bonds (distance) C4'-P energy: -46.562
bonds (distance) P-C4' energy: -47.704
flat angles C4'-P-C4' energy: -52.590
flat angles P-C4'-P energy: -32.563
tors. eta vs tors. theta energy: -56.735
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: 8
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -797.644807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.644807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.301331 (E_RNA)
where:
Base-Base interactions energy: -548.104
where: short stacking energy: -229.619
Base-Backbone interact. energy: -0.476
local terms energy: -250.722147
where:
bonds (distance) C4'-P energy: -43.873
bonds (distance) P-C4' energy: -48.608
flat angles C4'-P-C4' energy: -59.367
flat angles P-C4'-P energy: -30.523
tors. eta vs tors. theta energy: -68.352
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: 8, replica: 7
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -741.193405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.193405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.272927 (E_RNA)
where:
Base-Base interactions energy: -531.697
where: short stacking energy: -213.282
Base-Backbone interact. energy: -0.322
local terms energy: -210.253572
where:
bonds (distance) C4'-P energy: -34.030
bonds (distance) P-C4' energy: -42.453
flat angles C4'-P-C4' energy: -44.415
flat angles P-C4'-P energy: -35.638
tors. eta vs tors. theta energy: -53.718
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: 9, replica: 1
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -765.907572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.907572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.573029 (E_RNA)
where:
Base-Base interactions energy: -550.020
where: short stacking energy: -225.210
Base-Backbone interact. energy: -0.444
local terms energy: -220.108936
where:
bonds (distance) C4'-P energy: -43.258
bonds (distance) P-C4' energy: -32.063
flat angles C4'-P-C4' energy: -53.704
flat angles P-C4'-P energy: -31.321
tors. eta vs tors. theta energy: -59.762
Dist. restrs. and SS energy: 4.665 (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: 3
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -629.877895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.877895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.948462 (E_RNA)
where:
Base-Base interactions energy: -442.418
where: short stacking energy: -178.407
Base-Backbone interact. energy: -0.807
local terms energy: -189.722761
where:
bonds (distance) C4'-P energy: -33.608
bonds (distance) P-C4' energy: -49.261
flat angles C4'-P-C4' energy: -42.504
flat angles P-C4'-P energy: -21.485
tors. eta vs tors. theta energy: -42.865
Dist. restrs. and SS energy: 3.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -932.861969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.861969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.754669 (E_RNA)
where:
Base-Base interactions energy: -652.269
where: short stacking energy: -285.340
Base-Backbone interact. energy: -0.659
local terms energy: -280.826051
where:
bonds (distance) C4'-P energy: -48.414
bonds (distance) P-C4' energy: -57.036
flat angles C4'-P-C4' energy: -51.301
flat angles P-C4'-P energy: -43.615
tors. eta vs tors. theta energy: -80.460
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: 2, replica: 2
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -910.362878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.362878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.673524 (E_RNA)
where:
Base-Base interactions energy: -638.634
where: short stacking energy: -254.511
Base-Backbone interact. energy: -1.325
local terms energy: -270.714525
where:
bonds (distance) C4'-P energy: -50.825
bonds (distance) P-C4' energy: -49.605
flat angles C4'-P-C4' energy: -55.854
flat angles P-C4'-P energy: -43.303
tors. eta vs tors. theta energy: -71.127
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: 10
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -878.770732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.770732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.978938 (E_RNA)
where:
Base-Base interactions energy: -631.285
where: short stacking energy: -254.599
Base-Backbone interact. energy: -0.582
local terms energy: -247.111746
where:
bonds (distance) C4'-P energy: -38.220
bonds (distance) P-C4' energy: -45.376
flat angles C4'-P-C4' energy: -56.609
flat angles P-C4'-P energy: -30.502
tors. eta vs tors. theta energy: -76.404
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -854.180205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.180205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.374019 (E_RNA)
where:
Base-Base interactions energy: -595.349
where: short stacking energy: -256.926
Base-Backbone interact. energy: 2.379
local terms energy: -262.404252
where:
bonds (distance) C4'-P energy: -41.197
bonds (distance) P-C4' energy: -56.585
flat angles C4'-P-C4' energy: -56.311
flat angles P-C4'-P energy: -42.133
tors. eta vs tors. theta energy: -66.178
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: 5, replica: 4
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -799.407050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.407050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.596480 (E_RNA)
where:
Base-Base interactions energy: -557.689
where: short stacking energy: -239.340
Base-Backbone interact. energy: -1.080
local terms energy: -240.827201
where:
bonds (distance) C4'-P energy: -49.217
bonds (distance) P-C4' energy: -41.804
flat angles C4'-P-C4' energy: -44.459
flat angles P-C4'-P energy: -36.470
tors. eta vs tors. theta energy: -68.877
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -834.201012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.201012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.912365 (E_RNA)
where:
Base-Base interactions energy: -596.067
where: short stacking energy: -247.800
Base-Backbone interact. energy: -1.144
local terms energy: -237.701255
where:
bonds (distance) C4'-P energy: -36.559
bonds (distance) P-C4' energy: -45.687
flat angles C4'-P-C4' energy: -52.009
flat angles P-C4'-P energy: -36.246
tors. eta vs tors. theta energy: -67.200
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: 175
Temperature: 1.200000
Total energy: -804.816591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.816591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.401620 (E_RNA)
where:
Base-Base interactions energy: -560.344
where: short stacking energy: -232.510
Base-Backbone interact. energy: -0.848
local terms energy: -245.209697
where:
bonds (distance) C4'-P energy: -50.147
bonds (distance) P-C4' energy: -41.301
flat angles C4'-P-C4' energy: -55.370
flat angles P-C4'-P energy: -36.332
tors. eta vs tors. theta energy: -62.060
Dist. restrs. and SS energy: 1.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -719.873271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.873271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.380073 (E_RNA)
where:
Base-Base interactions energy: -504.403
where: short stacking energy: -195.255
Base-Backbone interact. energy: -0.416
local terms energy: -222.561547
where:
bonds (distance) C4'-P energy: -47.107
bonds (distance) P-C4' energy: -45.881
flat angles C4'-P-C4' energy: -41.946
flat angles P-C4'-P energy: -30.506
tors. eta vs tors. theta energy: -57.122
Dist. restrs. and SS energy: 7.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 175
Temperature: 1.300000
Total energy: -732.896926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.896926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.985500 (E_RNA)
where:
Base-Base interactions energy: -518.474
where: short stacking energy: -189.197
Base-Backbone interact. energy: -2.161
local terms energy: -213.350185
where:
bonds (distance) C4'-P energy: -42.915
bonds (distance) P-C4' energy: -46.656
flat angles C4'-P-C4' energy: -43.669
flat angles P-C4'-P energy: -29.089
tors. eta vs tors. theta energy: -51.022
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: 10, replica: 3
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -657.922188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.922188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.424377 (E_RNA)
where:
Base-Base interactions energy: -459.737
where: short stacking energy: -176.450
Base-Backbone interact. energy: -0.170
local terms energy: -199.516776
where:
bonds (distance) C4'-P energy: -40.980
bonds (distance) P-C4' energy: -49.337
flat angles C4'-P-C4' energy: -38.920
flat angles P-C4'-P energy: -30.811
tors. eta vs tors. theta energy: -39.468
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: 1, replica: 5
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -932.446255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.446255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.854600 (E_RNA)
where:
Base-Base interactions energy: -658.408
where: short stacking energy: -271.585
Base-Backbone interact. energy: -0.173
local terms energy: -274.273514
where:
bonds (distance) C4'-P energy: -47.321
bonds (distance) P-C4' energy: -47.904
flat angles C4'-P-C4' energy: -56.888
flat angles P-C4'-P energy: -46.147
tors. eta vs tors. theta energy: -76.014
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: 176
Temperature: 0.950000
Total energy: -914.879267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.879267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.392329 (E_RNA)
where:
Base-Base interactions energy: -648.270
where: short stacking energy: -276.734
Base-Backbone interact. energy: -1.976
local terms energy: -265.146445
where:
bonds (distance) C4'-P energy: -45.963
bonds (distance) P-C4' energy: -46.468
flat angles C4'-P-C4' energy: -52.166
flat angles P-C4'-P energy: -42.641
tors. eta vs tors. theta energy: -77.908
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: 6
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -882.417869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.417869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.090656 (E_RNA)
where:
Base-Base interactions energy: -623.276
where: short stacking energy: -263.895
Base-Backbone interact. energy: -0.077
local terms energy: -259.737253
where:
bonds (distance) C4'-P energy: -44.806
bonds (distance) P-C4' energy: -46.457
flat angles C4'-P-C4' energy: -56.597
flat angles P-C4'-P energy: -39.191
tors. eta vs tors. theta energy: -72.687
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: 10
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -864.521055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.521055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.653878 (E_RNA)
where:
Base-Base interactions energy: -614.730
where: short stacking energy: -244.863
Base-Backbone interact. energy: -0.600
local terms energy: -250.323348
where:
bonds (distance) C4'-P energy: -32.457
bonds (distance) P-C4' energy: -58.180
flat angles C4'-P-C4' energy: -47.248
flat angles P-C4'-P energy: -39.802
tors. eta vs tors. theta energy: -72.636
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: 5, replica: 4
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -834.059099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.059099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.700588 (E_RNA)
where:
Base-Base interactions energy: -576.576
where: short stacking energy: -240.929
Base-Backbone interact. energy: -0.276
local terms energy: -257.848388
where:
bonds (distance) C4'-P energy: -44.865
bonds (distance) P-C4' energy: -42.679
flat angles C4'-P-C4' energy: -62.521
flat angles P-C4'-P energy: -44.438
tors. eta vs tors. theta energy: -63.345
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -838.114137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.114137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.391125 (E_RNA)
where:
Base-Base interactions energy: -602.104
where: short stacking energy: -244.227
Base-Backbone interact. energy: -0.916
local terms energy: -235.371274
where:
bonds (distance) C4'-P energy: -45.034
bonds (distance) P-C4' energy: -34.740
flat angles C4'-P-C4' energy: -53.770
flat angles P-C4'-P energy: -31.917
tors. eta vs tors. theta energy: -69.909
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -793.664517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.664517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.841691 (E_RNA)
where:
Base-Base interactions energy: -561.981
where: short stacking energy: -236.106
Base-Backbone interact. energy: -0.426
local terms energy: -234.434762
where:
bonds (distance) C4'-P energy: -42.360
bonds (distance) P-C4' energy: -32.148
flat angles C4'-P-C4' energy: -56.591
flat angles P-C4'-P energy: -33.421
tors. eta vs tors. theta energy: -69.915
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: 8, replica: 1
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -740.262332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.262332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.115123 (E_RNA)
where:
Base-Base interactions energy: -523.127
where: short stacking energy: -202.328
Base-Backbone interact. energy: -0.228
local terms energy: -217.759946
where:
bonds (distance) C4'-P energy: -42.014
bonds (distance) P-C4' energy: -46.398
flat angles C4'-P-C4' energy: -41.356
flat angles P-C4'-P energy: -30.119
tors. eta vs tors. theta energy: -57.872
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: 9, replica: 3
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -661.925803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.925803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.175647 (E_RNA)
where:
Base-Base interactions energy: -465.854
where: short stacking energy: -186.466
Base-Backbone interact. energy: -2.292
local terms energy: -195.029739
where:
bonds (distance) C4'-P energy: -44.302
bonds (distance) P-C4' energy: -36.970
flat angles C4'-P-C4' energy: -49.217
flat angles P-C4'-P energy: -20.006
tors. eta vs tors. theta energy: -44.535
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: 10, replica: 7
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -701.905113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.905113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.822802 (E_RNA)
where:
Base-Base interactions energy: -473.416
where: short stacking energy: -191.971
Base-Backbone interact. energy: -0.002
local terms energy: -232.404338
where:
bonds (distance) C4'-P energy: -48.080
bonds (distance) P-C4' energy: -49.718
flat angles C4'-P-C4' energy: -46.087
flat angles P-C4'-P energy: -34.019
tors. eta vs tors. theta energy: -54.500
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: 1, replica: 5
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -924.952720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.952720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.490680 (E_RNA)
where:
Base-Base interactions energy: -639.524
where: short stacking energy: -282.251
Base-Backbone interact. energy: -0.205
local terms energy: -286.761907
where:
bonds (distance) C4'-P energy: -53.583
bonds (distance) P-C4' energy: -52.379
flat angles C4'-P-C4' energy: -59.094
flat angles P-C4'-P energy: -39.217
tors. eta vs tors. theta energy: -82.489
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: 2, replica: 2
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -913.199438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.199438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.798802 (E_RNA)
where:
Base-Base interactions energy: -641.452
where: short stacking energy: -258.898
Base-Backbone interact. energy: 0.107
local terms energy: -272.454606
where:
bonds (distance) C4'-P energy: -42.628
bonds (distance) P-C4' energy: -56.770
flat angles C4'-P-C4' energy: -54.210
flat angles P-C4'-P energy: -44.694
tors. eta vs tors. theta energy: -74.152
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: 3, replica: 6
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -869.341899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.341899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.206902 (E_RNA)
where:
Base-Base interactions energy: -602.973
where: short stacking energy: -241.524
Base-Backbone interact. energy: -0.853
local terms energy: -266.381125
where:
bonds (distance) C4'-P energy: -51.748
bonds (distance) P-C4' energy: -49.052
flat angles C4'-P-C4' energy: -59.394
flat angles P-C4'-P energy: -39.301
tors. eta vs tors. theta energy: -66.886
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: 10
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -875.864391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.864391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.776144 (E_RNA)
where:
Base-Base interactions energy: -630.408
where: short stacking energy: -267.679
Base-Backbone interact. energy: 1.206
local terms energy: -247.574197
where:
bonds (distance) C4'-P energy: -49.012
bonds (distance) P-C4' energy: -44.462
flat angles C4'-P-C4' energy: -46.639
flat angles P-C4'-P energy: -38.153
tors. eta vs tors. theta energy: -69.308
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: 5, replica: 4
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -808.830826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.830826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.024846 (E_RNA)
where:
Base-Base interactions energy: -568.619
where: short stacking energy: -242.799
Base-Backbone interact. energy: -0.584
local terms energy: -239.821399
where:
bonds (distance) C4'-P energy: -42.510
bonds (distance) P-C4' energy: -47.002
flat angles C4'-P-C4' energy: -45.153
flat angles P-C4'-P energy: -40.339
tors. eta vs tors. theta energy: -64.817
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: 6, replica: 8
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -835.974063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.974063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.363085 (E_RNA)
where:
Base-Base interactions energy: -596.058
where: short stacking energy: -244.832
Base-Backbone interact. energy: -0.001
local terms energy: -241.303985
where:
bonds (distance) C4'-P energy: -39.510
bonds (distance) P-C4' energy: -49.361
flat angles C4'-P-C4' energy: -45.099
flat angles P-C4'-P energy: -39.411
tors. eta vs tors. theta energy: -67.923
Dist. restrs. and SS energy: 1.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -796.543052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.543052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.497594 (E_RNA)
where:
Base-Base interactions energy: -563.506
where: short stacking energy: -230.507
Base-Backbone interact. energy: -0.620
local terms energy: -233.371450
where:
bonds (distance) C4'-P energy: -46.509
bonds (distance) P-C4' energy: -39.918
flat angles C4'-P-C4' energy: -49.393
flat angles P-C4'-P energy: -38.713
tors. eta vs tors. theta energy: -58.839
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: 8, replica: 1
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -753.813434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.813434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.440833 (E_RNA)
where:
Base-Base interactions energy: -523.233
where: short stacking energy: -196.054
Base-Backbone interact. energy: -0.806
local terms energy: -232.401410
where:
bonds (distance) C4'-P energy: -47.927
bonds (distance) P-C4' energy: -40.620
flat angles C4'-P-C4' energy: -45.707
flat angles P-C4'-P energy: -37.609
tors. eta vs tors. theta energy: -60.539
Dist. restrs. and SS energy: 2.627 (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: 3
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -690.233926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.233926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.994109 (E_RNA)
where:
Base-Base interactions energy: -496.408
where: short stacking energy: -198.468
Base-Backbone interact. energy: -0.780
local terms energy: -193.806591
where:
bonds (distance) C4'-P energy: -45.123
bonds (distance) P-C4' energy: -33.946
flat angles C4'-P-C4' energy: -45.769
flat angles P-C4'-P energy: -28.038
tors. eta vs tors. theta energy: -40.931
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: 10, replica: 7
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -727.441511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.441511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.043054 (E_RNA)
where:
Base-Base interactions energy: -519.867
where: short stacking energy: -204.798
Base-Backbone interact. energy: 0.230
local terms energy: -208.405838
where:
bonds (distance) C4'-P energy: -34.695
bonds (distance) P-C4' energy: -47.765
flat angles C4'-P-C4' energy: -54.327
flat angles P-C4'-P energy: -16.452
tors. eta vs tors. theta energy: -55.167
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -934.654834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.654834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.194000 (E_RNA)
where:
Base-Base interactions energy: -663.543
where: short stacking energy: -283.008
Base-Backbone interact. energy: -1.180
local terms energy: -270.471072
where:
bonds (distance) C4'-P energy: -46.104
bonds (distance) P-C4' energy: -51.456
flat angles C4'-P-C4' energy: -56.563
flat angles P-C4'-P energy: -38.706
tors. eta vs tors. theta energy: -77.641
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: 2
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -913.394330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.394330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.733564 (E_RNA)
where:
Base-Base interactions energy: -641.518
where: short stacking energy: -274.265
Base-Backbone interact. energy: -0.863
local terms energy: -271.352197
where:
bonds (distance) C4'-P energy: -47.308
bonds (distance) P-C4' energy: -47.548
flat angles C4'-P-C4' energy: -58.550
flat angles P-C4'-P energy: -43.712
tors. eta vs tors. theta energy: -74.234
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: 3, replica: 10
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -875.626134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.626134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.201437 (E_RNA)
where:
Base-Base interactions energy: -609.881
where: short stacking energy: -256.675
Base-Backbone interact. energy: -1.616
local terms energy: -264.704681
where:
bonds (distance) C4'-P energy: -47.650
bonds (distance) P-C4' energy: -53.834
flat angles C4'-P-C4' energy: -49.256
flat angles P-C4'-P energy: -41.418
tors. eta vs tors. theta energy: -72.547
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: 4, replica: 6
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -889.193692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.193692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.113375 (E_RNA)
where:
Base-Base interactions energy: -621.823
where: short stacking energy: -256.322
Base-Backbone interact. energy: -0.611
local terms energy: -267.679486
where:
bonds (distance) C4'-P energy: -48.820
bonds (distance) P-C4' energy: -51.864
flat angles C4'-P-C4' energy: -54.981
flat angles P-C4'-P energy: -33.586
tors. eta vs tors. theta energy: -78.430
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: 5, replica: 8
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -830.581956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.581956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.055433 (E_RNA)
where:
Base-Base interactions energy: -599.348
where: short stacking energy: -248.155
Base-Backbone interact. energy: -0.871
local terms energy: -230.836728
where:
bonds (distance) C4'-P energy: -35.951
bonds (distance) P-C4' energy: -50.895
flat angles C4'-P-C4' energy: -47.773
flat angles P-C4'-P energy: -33.616
tors. eta vs tors. theta energy: -62.601
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -809.437790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.437790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.736732 (E_RNA)
where:
Base-Base interactions energy: -562.532
where: short stacking energy: -238.026
Base-Backbone interact. energy: -0.142
local terms energy: -247.062838
where:
bonds (distance) C4'-P energy: -53.073
bonds (distance) P-C4' energy: -42.414
flat angles C4'-P-C4' energy: -46.600
flat angles P-C4'-P energy: -36.369
tors. eta vs tors. theta energy: -68.607
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: 7, replica: 1
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -788.317815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.317815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.667052 (E_RNA)
where:
Base-Base interactions energy: -548.931
where: short stacking energy: -225.067
Base-Backbone interact. energy: -1.099
local terms energy: -239.636867
where:
bonds (distance) C4'-P energy: -42.223
bonds (distance) P-C4' energy: -43.721
flat angles C4'-P-C4' energy: -53.523
flat angles P-C4'-P energy: -33.318
tors. eta vs tors. theta energy: -66.853
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: 9
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -757.731867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.731867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.499857 (E_RNA)
where:
Base-Base interactions energy: -560.606
where: short stacking energy: -217.712
Base-Backbone interact. energy: 0.245
local terms energy: -198.139094
where:
bonds (distance) C4'-P energy: -27.294
bonds (distance) P-C4' energy: -36.113
flat angles C4'-P-C4' energy: -51.956
flat angles P-C4'-P energy: -33.329
tors. eta vs tors. theta energy: -49.447
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -707.079033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.079033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.093999 (E_RNA)
where:
Base-Base interactions energy: -515.600
where: short stacking energy: -203.915
Base-Backbone interact. energy: -1.587
local terms energy: -191.906947
where:
bonds (distance) C4'-P energy: -34.239
bonds (distance) P-C4' energy: -44.509
flat angles C4'-P-C4' energy: -49.429
flat angles P-C4'-P energy: -20.130
tors. eta vs tors. theta energy: -43.601
Dist. restrs. and SS energy: 2.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -719.727132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.727132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.425018 (E_RNA)
where:
Base-Base interactions energy: -518.593
where: short stacking energy: -210.915
Base-Backbone interact. energy: 0.077
local terms energy: -201.908714
where:
bonds (distance) C4'-P energy: -39.029
bonds (distance) P-C4' energy: -37.213
flat angles C4'-P-C4' energy: -47.363
flat angles P-C4'-P energy: -18.390
tors. eta vs tors. theta energy: -59.914
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: 1, replica: 5
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -935.800841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.800841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.696501 (E_RNA)
where:
Base-Base interactions energy: -658.723
where: short stacking energy: -288.265
Base-Backbone interact. energy: -0.382
local terms energy: -277.591434
where:
bonds (distance) C4'-P energy: -45.914
bonds (distance) P-C4' energy: -54.290
flat angles C4'-P-C4' energy: -59.765
flat angles P-C4'-P energy: -37.583
tors. eta vs tors. theta energy: -80.041
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: 10
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -900.217418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.217418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.640685 (E_RNA)
where:
Base-Base interactions energy: -607.961
where: short stacking energy: -258.021
Base-Backbone interact. energy: -1.971
local terms energy: -290.708491
where:
bonds (distance) C4'-P energy: -54.156
bonds (distance) P-C4' energy: -55.733
flat angles C4'-P-C4' energy: -59.369
flat angles P-C4'-P energy: -42.636
tors. eta vs tors. theta energy: -78.815
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -911.820214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.820214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.761932 (E_RNA)
where:
Base-Base interactions energy: -640.128
where: short stacking energy: -269.722
Base-Backbone interact. energy: -0.258
local terms energy: -272.375595
where:
bonds (distance) C4'-P energy: -49.900
bonds (distance) P-C4' energy: -51.289
flat angles C4'-P-C4' energy: -58.904
flat angles P-C4'-P energy: -34.526
tors. eta vs tors. theta energy: -77.756
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: 4, replica: 6
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -882.101786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.101786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.699215 (E_RNA)
where:
Base-Base interactions energy: -627.278
where: short stacking energy: -265.821
Base-Backbone interact. energy: -0.855
local terms energy: -254.566304
where:
bonds (distance) C4'-P energy: -42.907
bonds (distance) P-C4' energy: -37.662
flat angles C4'-P-C4' energy: -54.001
flat angles P-C4'-P energy: -37.266
tors. eta vs tors. theta energy: -82.731
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: 5, replica: 8
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -829.753118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.753118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.119999 (E_RNA)
where:
Base-Base interactions energy: -587.280
where: short stacking energy: -248.295
Base-Backbone interact. energy: -0.454
local terms energy: -242.385886
where:
bonds (distance) C4'-P energy: -46.357
bonds (distance) P-C4' energy: -41.522
flat angles C4'-P-C4' energy: -46.408
flat angles P-C4'-P energy: -40.096
tors. eta vs tors. theta energy: -68.002
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -810.637898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.637898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.143615 (E_RNA)
where:
Base-Base interactions energy: -571.177
where: short stacking energy: -232.992
Base-Backbone interact. energy: -1.821
local terms energy: -238.145789
where:
bonds (distance) C4'-P energy: -29.235
bonds (distance) P-C4' energy: -46.421
flat angles C4'-P-C4' energy: -55.112
flat angles P-C4'-P energy: -39.677
tors. eta vs tors. theta energy: -67.701
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: 7, replica: 1
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -785.628332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.628332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.567769 (E_RNA)
where:
Base-Base interactions energy: -549.719
where: short stacking energy: -219.458
Base-Backbone interact. energy: -1.417
local terms energy: -235.432224
where:
bonds (distance) C4'-P energy: -45.233
bonds (distance) P-C4' energy: -49.515
flat angles C4'-P-C4' energy: -50.168
flat angles P-C4'-P energy: -29.320
tors. eta vs tors. theta energy: -61.196
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: 8, replica: 3
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -708.901521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.901521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.635023 (E_RNA)
where:
Base-Base interactions energy: -477.329
where: short stacking energy: -193.055
Base-Backbone interact. energy: -0.574
local terms energy: -231.732603
where:
bonds (distance) C4'-P energy: -42.520
bonds (distance) P-C4' energy: -48.437
flat angles C4'-P-C4' energy: -43.052
flat angles P-C4'-P energy: -35.244
tors. eta vs tors. theta energy: -62.479
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: 9, replica: 9
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -744.041036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.041036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.356384 (E_RNA)
where:
Base-Base interactions energy: -521.334
where: short stacking energy: -213.373
Base-Backbone interact. energy: 1.426
local terms energy: -225.448831
where:
bonds (distance) C4'-P energy: -41.393
bonds (distance) P-C4' energy: -51.017
flat angles C4'-P-C4' energy: -48.667
flat angles P-C4'-P energy: -28.191
tors. eta vs tors. theta energy: -56.182
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: 10, replica: 7
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -707.579976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.579976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.684409 (E_RNA)
where:
Base-Base interactions energy: -505.791
where: short stacking energy: -204.656
Base-Backbone interact. energy: -0.417
local terms energy: -202.476364
where:
bonds (distance) C4'-P energy: -38.716
bonds (distance) P-C4' energy: -39.594
flat angles C4'-P-C4' energy: -49.182
flat angles P-C4'-P energy: -21.789
tors. eta vs tors. theta energy: -53.195
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: 1, replica: 5
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -932.576946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.576946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.664047 (E_RNA)
where:
Base-Base interactions energy: -654.285
where: short stacking energy: -272.571
Base-Backbone interact. energy: -2.692
local terms energy: -277.687268
where:
bonds (distance) C4'-P energy: -49.482
bonds (distance) P-C4' energy: -60.659
flat angles C4'-P-C4' energy: -53.166
flat angles P-C4'-P energy: -34.635
tors. eta vs tors. theta energy: -79.745
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: 2, replica: 10
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -888.181681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.181681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.633046 (E_RNA)
where:
Base-Base interactions energy: -618.839
where: short stacking energy: -259.779
Base-Backbone interact. energy: -0.163
local terms energy: -269.630581
where:
bonds (distance) C4'-P energy: -45.187
bonds (distance) P-C4' energy: -53.197
flat angles C4'-P-C4' energy: -52.744
flat angles P-C4'-P energy: -47.569
tors. eta vs tors. theta energy: -70.933
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -882.395265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.395265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.835093 (E_RNA)
where:
Base-Base interactions energy: -633.662
where: short stacking energy: -256.013
Base-Backbone interact. energy: -0.324
local terms energy: -248.848989
where:
bonds (distance) C4'-P energy: -41.619
bonds (distance) P-C4' energy: -47.573
flat angles C4'-P-C4' energy: -51.295
flat angles P-C4'-P energy: -36.278
tors. eta vs tors. theta energy: -72.083
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -882.365004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.365004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.882196 (E_RNA)
where:
Base-Base interactions energy: -620.711
where: short stacking energy: -245.049
Base-Backbone interact. energy: -0.357
local terms energy: -261.813643
where:
bonds (distance) C4'-P energy: -47.662
bonds (distance) P-C4' energy: -45.484
flat angles C4'-P-C4' energy: -57.391
flat angles P-C4'-P energy: -40.455
tors. eta vs tors. theta energy: -70.822
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -825.148592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.148592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.110701 (E_RNA)
where:
Base-Base interactions energy: -571.365
where: short stacking energy: -234.424
Base-Backbone interact. energy: -0.308
local terms energy: -254.438235
where:
bonds (distance) C4'-P energy: -41.536
bonds (distance) P-C4' energy: -48.424
flat angles C4'-P-C4' energy: -61.301
flat angles P-C4'-P energy: -36.102
tors. eta vs tors. theta energy: -67.075
Dist. restrs. and SS energy: 0.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -793.359896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.359896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.048137 (E_RNA)
where:
Base-Base interactions energy: -565.183
where: short stacking energy: -227.939
Base-Backbone interact. energy: -0.593
local terms energy: -228.272005
where:
bonds (distance) C4'-P energy: -48.037
bonds (distance) P-C4' energy: -48.563
flat angles C4'-P-C4' energy: -43.859
flat angles P-C4'-P energy: -34.237
tors. eta vs tors. theta energy: -53.576
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: 7, replica: 1
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -783.552149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.552149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.617713 (E_RNA)
where:
Base-Base interactions energy: -547.171
where: short stacking energy: -214.936
Base-Backbone interact. energy: -0.899
local terms energy: -236.548199
where:
bonds (distance) C4'-P energy: -40.961
bonds (distance) P-C4' energy: -51.311
flat angles C4'-P-C4' energy: -52.511
flat angles P-C4'-P energy: -35.909
tors. eta vs tors. theta energy: -55.855
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -744.034879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.034879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.929557 (E_RNA)
where:
Base-Base interactions energy: -516.069
where: short stacking energy: -204.762
Base-Backbone interact. energy: -0.851
local terms energy: -228.010332
where:
bonds (distance) C4'-P energy: -53.968
bonds (distance) P-C4' energy: -41.266
flat angles C4'-P-C4' energy: -49.955
flat angles P-C4'-P energy: -27.493
tors. eta vs tors. theta energy: -55.329
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -743.192503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.192503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.160014 (E_RNA)
where:
Base-Base interactions energy: -529.574
where: short stacking energy: -216.857
Base-Backbone interact. energy: -0.330
local terms energy: -214.255330
where:
bonds (distance) C4'-P energy: -36.241
bonds (distance) P-C4' energy: -39.285
flat angles C4'-P-C4' energy: -51.138
flat angles P-C4'-P energy: -27.629
tors. eta vs tors. theta energy: -59.963
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: 10, replica: 7
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -709.917221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.917221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.283962 (E_RNA)
where:
Base-Base interactions energy: -493.621
where: short stacking energy: -209.222
Base-Backbone interact. energy: 3.203
local terms energy: -220.865734
where:
bonds (distance) C4'-P energy: -43.306
bonds (distance) P-C4' energy: -37.553
flat angles C4'-P-C4' energy: -44.972
flat angles P-C4'-P energy: -35.820
tors. eta vs tors. theta energy: -59.215
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: 1, replica: 5
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -916.647620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.647620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.997434 (E_RNA)
where:
Base-Base interactions energy: -646.507
where: short stacking energy: -261.035
Base-Backbone interact. energy: -0.933
local terms energy: -269.557563
where:
bonds (distance) C4'-P energy: -38.491
bonds (distance) P-C4' energy: -54.290
flat angles C4'-P-C4' energy: -56.372
flat angles P-C4'-P energy: -45.849
tors. eta vs tors. theta energy: -74.556
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: 10
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -903.897603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.897603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.313261 (E_RNA)
where:
Base-Base interactions energy: -643.529
where: short stacking energy: -270.656
Base-Backbone interact. energy: -0.479
local terms energy: -260.305547
where:
bonds (distance) C4'-P energy: -51.351
bonds (distance) P-C4' energy: -46.814
flat angles C4'-P-C4' energy: -54.559
flat angles P-C4'-P energy: -32.011
tors. eta vs tors. theta energy: -75.571
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -907.258661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.258661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.705491 (E_RNA)
where:
Base-Base interactions energy: -633.521
where: short stacking energy: -279.066
Base-Backbone interact. energy: -0.434
local terms energy: -273.751061
where:
bonds (distance) C4'-P energy: -41.461
bonds (distance) P-C4' energy: -58.672
flat angles C4'-P-C4' energy: -57.397
flat angles P-C4'-P energy: -38.643
tors. eta vs tors. theta energy: -77.578
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -879.416691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.416691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.158741 (E_RNA)
where:
Base-Base interactions energy: -606.929
where: short stacking energy: -260.026
Base-Backbone interact. energy: -0.863
local terms energy: -272.366473
where:
bonds (distance) C4'-P energy: -44.780
bonds (distance) P-C4' energy: -50.740
flat angles C4'-P-C4' energy: -56.438
flat angles P-C4'-P energy: -41.629
tors. eta vs tors. theta energy: -78.779
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: 5, replica: 4
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -819.762520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.762520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.027041 (E_RNA)
where:
Base-Base interactions energy: -575.861
where: short stacking energy: -223.326
Base-Backbone interact. energy: -1.354
local terms energy: -242.812177
where:
bonds (distance) C4'-P energy: -48.387
bonds (distance) P-C4' energy: -45.293
flat angles C4'-P-C4' energy: -61.100
flat angles P-C4'-P energy: -31.440
tors. eta vs tors. theta energy: -56.593
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -815.048639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.048639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.783256 (E_RNA)
where:
Base-Base interactions energy: -569.163
where: short stacking energy: -231.278
Base-Backbone interact. energy: -1.251
local terms energy: -245.368774
where:
bonds (distance) C4'-P energy: -49.606
bonds (distance) P-C4' energy: -47.718
flat angles C4'-P-C4' energy: -53.516
flat angles P-C4'-P energy: -25.484
tors. eta vs tors. theta energy: -69.045
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -796.156492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.156492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.496500 (E_RNA)
where:
Base-Base interactions energy: -568.689
where: short stacking energy: -231.179
Base-Backbone interact. energy: -1.000
local terms energy: -228.807209
where:
bonds (distance) C4'-P energy: -46.024
bonds (distance) P-C4' energy: -52.725
flat angles C4'-P-C4' energy: -35.496
flat angles P-C4'-P energy: -31.842
tors. eta vs tors. theta energy: -62.720
Dist. restrs. and SS energy: 2.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -765.074742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.074742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.858416 (E_RNA)
where:
Base-Base interactions energy: -543.478
where: short stacking energy: -199.642
Base-Backbone interact. energy: -0.878
local terms energy: -221.502374
where:
bonds (distance) C4'-P energy: -39.937
bonds (distance) P-C4' energy: -40.614
flat angles C4'-P-C4' energy: -50.690
flat angles P-C4'-P energy: -40.091
tors. eta vs tors. theta energy: -50.169
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: 9, replica: 3
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -738.166924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.166924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.561056 (E_RNA)
where:
Base-Base interactions energy: -519.331
where: short stacking energy: -236.133
Base-Backbone interact. energy: -0.184
local terms energy: -221.045191
where:
bonds (distance) C4'-P energy: -47.127
bonds (distance) P-C4' energy: -40.863
flat angles C4'-P-C4' energy: -43.801
flat angles P-C4'-P energy: -22.208
tors. eta vs tors. theta energy: -67.046
Dist. restrs. and SS energy: 2.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -703.149070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.149070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.417646 (E_RNA)
where:
Base-Base interactions energy: -491.700
where: short stacking energy: -179.305
Base-Backbone interact. energy: -0.492
local terms energy: -213.225001
where:
bonds (distance) C4'-P energy: -35.466
bonds (distance) P-C4' energy: -46.260
flat angles C4'-P-C4' energy: -53.419
flat angles P-C4'-P energy: -26.613
tors. eta vs tors. theta energy: -51.467
Dist. restrs. and SS energy: 2.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -932.681329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.681329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.564063 (E_RNA)
where:
Base-Base interactions energy: -645.371
where: short stacking energy: -278.765
Base-Backbone interact. energy: -1.955
local terms energy: -286.237657
where:
bonds (distance) C4'-P energy: -45.687
bonds (distance) P-C4' energy: -57.891
flat angles C4'-P-C4' energy: -62.087
flat angles P-C4'-P energy: -40.305
tors. eta vs tors. theta energy: -80.268
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: 2, replica: 10
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -894.791941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.791941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.072958 (E_RNA)
where:
Base-Base interactions energy: -621.412
where: short stacking energy: -252.321
Base-Backbone interact. energy: -0.826
local terms energy: -272.834959
where:
bonds (distance) C4'-P energy: -51.824
bonds (distance) P-C4' energy: -50.306
flat angles C4'-P-C4' energy: -61.761
flat angles P-C4'-P energy: -35.079
tors. eta vs tors. theta energy: -73.864
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -897.303588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.303588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.572480 (E_RNA)
where:
Base-Base interactions energy: -628.664
where: short stacking energy: -265.666
Base-Backbone interact. energy: -0.232
local terms energy: -268.676155
where:
bonds (distance) C4'-P energy: -48.411
bonds (distance) P-C4' energy: -51.564
flat angles C4'-P-C4' energy: -56.960
flat angles P-C4'-P energy: -37.199
tors. eta vs tors. theta energy: -74.541
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -873.642430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.642430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.410347 (E_RNA)
where:
Base-Base interactions energy: -596.596
where: short stacking energy: -241.695
Base-Backbone interact. energy: -0.435
local terms energy: -277.378921
where:
bonds (distance) C4'-P energy: -49.183
bonds (distance) P-C4' energy: -54.268
flat angles C4'-P-C4' energy: -61.073
flat angles P-C4'-P energy: -45.478
tors. eta vs tors. theta energy: -67.377
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -805.497132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.497132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.070341 (E_RNA)
where:
Base-Base interactions energy: -572.483
where: short stacking energy: -216.172
Base-Backbone interact. energy: -0.106
local terms energy: -233.481408
where:
bonds (distance) C4'-P energy: -48.900
bonds (distance) P-C4' energy: -45.287
flat angles C4'-P-C4' energy: -38.406
flat angles P-C4'-P energy: -38.618
tors. eta vs tors. theta energy: -62.270
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -828.984639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.984639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.536400 (E_RNA)
where:
Base-Base interactions energy: -579.723
where: short stacking energy: -240.261
Base-Backbone interact. energy: -0.718
local terms energy: -250.095332
where:
bonds (distance) C4'-P energy: -44.436
bonds (distance) P-C4' energy: -50.374
flat angles C4'-P-C4' energy: -45.575
flat angles P-C4'-P energy: -39.317
tors. eta vs tors. theta energy: -70.393
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: 182
Temperature: 1.200000
Total energy: -788.878631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.878631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.757922 (E_RNA)
where:
Base-Base interactions energy: -550.574
where: short stacking energy: -218.603
Base-Backbone interact. energy: -1.361
local terms energy: -239.822789
where:
bonds (distance) C4'-P energy: -37.565
bonds (distance) P-C4' energy: -38.954
flat angles C4'-P-C4' energy: -54.762
flat angles P-C4'-P energy: -38.855
tors. eta vs tors. theta energy: -69.687
Dist. restrs. and SS energy: 2.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -775.869601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.869601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.870567 (E_RNA)
where:
Base-Base interactions energy: -556.554
where: short stacking energy: -232.563
Base-Backbone interact. energy: 1.077
local terms energy: -221.393089
where:
bonds (distance) C4'-P energy: -44.579
bonds (distance) P-C4' energy: -39.517
flat angles C4'-P-C4' energy: -38.695
flat angles P-C4'-P energy: -30.218
tors. eta vs tors. theta energy: -68.383
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: 9, replica: 7
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -756.981851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.981851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.237051 (E_RNA)
where:
Base-Base interactions energy: -531.392
where: short stacking energy: -225.107
Base-Backbone interact. energy: -1.562
local terms energy: -225.282630
where:
bonds (distance) C4'-P energy: -48.002
bonds (distance) P-C4' energy: -36.764
flat angles C4'-P-C4' energy: -45.426
flat angles P-C4'-P energy: -28.293
tors. eta vs tors. theta energy: -66.798
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: 10, replica: 3
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -683.400378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.400378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.399558 (E_RNA)
where:
Base-Base interactions energy: -499.909
where: short stacking energy: -191.214
Base-Backbone interact. energy: -0.770
local terms energy: -183.720631
where:
bonds (distance) C4'-P energy: -24.333
bonds (distance) P-C4' energy: -41.426
flat angles C4'-P-C4' energy: -47.242
flat angles P-C4'-P energy: -25.140
tors. eta vs tors. theta energy: -45.580
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: 1, replica: 5
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -936.388354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.388354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.286330 (E_RNA)
where:
Base-Base interactions energy: -658.877
where: short stacking energy: -274.587
Base-Backbone interact. energy: -2.724
local terms energy: -275.685284
where:
bonds (distance) C4'-P energy: -47.873
bonds (distance) P-C4' energy: -55.857
flat angles C4'-P-C4' energy: -58.847
flat angles P-C4'-P energy: -34.683
tors. eta vs tors. theta energy: -78.425
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: 2, replica: 10
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -896.348853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.348853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.738151 (E_RNA)
where:
Base-Base interactions energy: -621.655
where: short stacking energy: -260.894
Base-Backbone interact. energy: -0.064
local terms energy: -275.018436
where:
bonds (distance) C4'-P energy: -46.425
bonds (distance) P-C4' energy: -51.147
flat angles C4'-P-C4' energy: -62.903
flat angles P-C4'-P energy: -46.875
tors. eta vs tors. theta energy: -67.669
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -879.537412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.537412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.779234 (E_RNA)
where:
Base-Base interactions energy: -626.678
where: short stacking energy: -256.361
Base-Backbone interact. energy: -0.188
local terms energy: -252.913133
where:
bonds (distance) C4'-P energy: -50.316
bonds (distance) P-C4' energy: -42.924
flat angles C4'-P-C4' energy: -48.902
flat angles P-C4'-P energy: -37.845
tors. eta vs tors. theta energy: -72.927
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -877.704640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.704640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.570716 (E_RNA)
where:
Base-Base interactions energy: -619.068
where: short stacking energy: -239.410
Base-Backbone interact. energy: -1.023
local terms energy: -258.479614
where:
bonds (distance) C4'-P energy: -44.728
bonds (distance) P-C4' energy: -49.385
flat angles C4'-P-C4' energy: -57.218
flat angles P-C4'-P energy: -33.177
tors. eta vs tors. theta energy: -73.972
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: 5, replica: 8
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -819.037260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.037260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.185097 (E_RNA)
where:
Base-Base interactions energy: -568.660
where: short stacking energy: -231.727
Base-Backbone interact. energy: -0.494
local terms energy: -252.031163
where:
bonds (distance) C4'-P energy: -42.981
bonds (distance) P-C4' energy: -54.941
flat angles C4'-P-C4' energy: -50.182
flat angles P-C4'-P energy: -33.989
tors. eta vs tors. theta energy: -69.939
Dist. restrs. and SS energy: 2.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -825.514774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.514774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.164824 (E_RNA)
where:
Base-Base interactions energy: -574.391
where: short stacking energy: -231.860
Base-Backbone interact. energy: -0.495
local terms energy: -251.279709
where:
bonds (distance) C4'-P energy: -44.925
bonds (distance) P-C4' energy: -47.100
flat angles C4'-P-C4' energy: -54.501
flat angles P-C4'-P energy: -39.114
tors. eta vs tors. theta energy: -65.640
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -785.290498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.290498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.046408 (E_RNA)
where:
Base-Base interactions energy: -545.180
where: short stacking energy: -214.041
Base-Backbone interact. energy: 0.084
local terms energy: -240.950229
where:
bonds (distance) C4'-P energy: -42.561
bonds (distance) P-C4' energy: -48.622
flat angles C4'-P-C4' energy: -49.138
flat angles P-C4'-P energy: -36.349
tors. eta vs tors. theta energy: -64.281
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: 7
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -754.966883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.966883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.486330 (E_RNA)
where:
Base-Base interactions energy: -561.523
where: short stacking energy: -217.365
Base-Backbone interact. energy: 1.330
local terms energy: -197.293536
where:
bonds (distance) C4'-P energy: -44.193
bonds (distance) P-C4' energy: -40.640
flat angles C4'-P-C4' energy: -34.565
flat angles P-C4'-P energy: -20.256
tors. eta vs tors. theta energy: -57.639
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: 9, replica: 9
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -742.079452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.079452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.956478 (E_RNA)
where:
Base-Base interactions energy: -525.128
where: short stacking energy: -203.954
Base-Backbone interact. energy: -1.708
local terms energy: -217.120437
where:
bonds (distance) C4'-P energy: -35.877
bonds (distance) P-C4' energy: -45.798
flat angles C4'-P-C4' energy: -44.823
flat angles P-C4'-P energy: -32.122
tors. eta vs tors. theta energy: -58.501
Dist. restrs. and SS energy: 1.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -707.123536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.123536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.601696 (E_RNA)
where:
Base-Base interactions energy: -509.640
where: short stacking energy: -198.234
Base-Backbone interact. energy: -1.895
local terms energy: -196.066813
where:
bonds (distance) C4'-P energy: -29.834
bonds (distance) P-C4' energy: -42.177
flat angles C4'-P-C4' energy: -44.405
flat angles P-C4'-P energy: -32.142
tors. eta vs tors. theta energy: -47.508
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: 1, replica: 5
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -931.375990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.375990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.972487 (E_RNA)
where:
Base-Base interactions energy: -655.057
where: short stacking energy: -290.481
Base-Backbone interact. energy: 0.443
local terms energy: -277.358791
where:
bonds (distance) C4'-P energy: -52.533
bonds (distance) P-C4' energy: -45.470
flat angles C4'-P-C4' energy: -59.880
flat angles P-C4'-P energy: -37.448
tors. eta vs tors. theta energy: -82.028
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: 10
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -904.653531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.653531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.692667 (E_RNA)
where:
Base-Base interactions energy: -636.079
where: short stacking energy: -262.884
Base-Backbone interact. energy: -0.385
local terms energy: -269.229035
where:
bonds (distance) C4'-P energy: -47.765
bonds (distance) P-C4' energy: -52.318
flat angles C4'-P-C4' energy: -56.770
flat angles P-C4'-P energy: -36.045
tors. eta vs tors. theta energy: -76.332
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: 6
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -887.386480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.386480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.055759 (E_RNA)
where:
Base-Base interactions energy: -622.276
where: short stacking energy: -246.706
Base-Backbone interact. energy: -1.088
local terms energy: -264.691771
where:
bonds (distance) C4'-P energy: -54.420
bonds (distance) P-C4' energy: -43.673
flat angles C4'-P-C4' energy: -56.148
flat angles P-C4'-P energy: -34.443
tors. eta vs tors. theta energy: -76.008
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: 4, replica: 2
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -860.470137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.470137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.835452 (E_RNA)
where:
Base-Base interactions energy: -607.225
where: short stacking energy: -246.483
Base-Backbone interact. energy: -0.352
local terms energy: -253.257617
where:
bonds (distance) C4'-P energy: -49.190
bonds (distance) P-C4' energy: -46.741
flat angles C4'-P-C4' energy: -48.631
flat angles P-C4'-P energy: -40.732
tors. eta vs tors. theta energy: -67.964
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -799.365869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.365869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.333718 (E_RNA)
where:
Base-Base interactions energy: -553.286
where: short stacking energy: -219.009
Base-Backbone interact. energy: -0.489
local terms energy: -246.559216
where:
bonds (distance) C4'-P energy: -50.141
bonds (distance) P-C4' energy: -46.385
flat angles C4'-P-C4' energy: -49.973
flat angles P-C4'-P energy: -36.379
tors. eta vs tors. theta energy: -63.681
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: 1
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -796.948670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.948670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.502902 (E_RNA)
where:
Base-Base interactions energy: -561.284
where: short stacking energy: -222.836
Base-Backbone interact. energy: -1.175
local terms energy: -235.043633
where:
bonds (distance) C4'-P energy: -40.811
bonds (distance) P-C4' energy: -46.148
flat angles C4'-P-C4' energy: -47.025
flat angles P-C4'-P energy: -39.595
tors. eta vs tors. theta energy: -61.464
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: 7, replica: 7
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -773.820038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.820038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.761483 (E_RNA)
where:
Base-Base interactions energy: -551.648
where: short stacking energy: -212.897
Base-Backbone interact. energy: -1.517
local terms energy: -222.596455
where:
bonds (distance) C4'-P energy: -40.490
bonds (distance) P-C4' energy: -43.725
flat angles C4'-P-C4' energy: -49.999
flat angles P-C4'-P energy: -34.717
tors. eta vs tors. theta energy: -53.664
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: 184
Temperature: 1.250000
Total energy: -750.673426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.673426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.549583 (E_RNA)
where:
Base-Base interactions energy: -531.912
where: short stacking energy: -212.766
Base-Backbone interact. energy: -0.927
local terms energy: -218.710168
where:
bonds (distance) C4'-P energy: -42.419
bonds (distance) P-C4' energy: -46.365
flat angles C4'-P-C4' energy: -43.219
flat angles P-C4'-P energy: -30.268
tors. eta vs tors. theta energy: -56.440
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: 9, replica: 9
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -760.173852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.173852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.918620 (E_RNA)
where:
Base-Base interactions energy: -527.485
where: short stacking energy: -204.741
Base-Backbone interact. energy: -0.426
local terms energy: -233.008407
where:
bonds (distance) C4'-P energy: -44.820
bonds (distance) P-C4' energy: -49.832
flat angles C4'-P-C4' energy: -48.961
flat angles P-C4'-P energy: -26.528
tors. eta vs tors. theta energy: -62.867
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: 10, replica: 3
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -688.972337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.972337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.183480 (E_RNA)
where:
Base-Base interactions energy: -491.329
where: short stacking energy: -190.832
Base-Backbone interact. energy: -1.355
local terms energy: -200.499531
where:
bonds (distance) C4'-P energy: -45.951
bonds (distance) P-C4' energy: -24.861
flat angles C4'-P-C4' energy: -53.489
flat angles P-C4'-P energy: -24.184
tors. eta vs tors. theta energy: -52.015
Dist. restrs. and SS energy: 4.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -931.684863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.684863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.252636 (E_RNA)
where:
Base-Base interactions energy: -651.770
where: short stacking energy: -273.618
Base-Backbone interact. energy: -0.637
local terms energy: -279.845489
where:
bonds (distance) C4'-P energy: -44.601
bonds (distance) P-C4' energy: -49.594
flat angles C4'-P-C4' energy: -59.885
flat angles P-C4'-P energy: -47.769
tors. eta vs tors. theta energy: -77.998
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: 2, replica: 6
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -907.670338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.670338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.452025 (E_RNA)
where:
Base-Base interactions energy: -644.771
where: short stacking energy: -263.961
Base-Backbone interact. energy: -0.720
local terms energy: -262.960819
where:
bonds (distance) C4'-P energy: -47.652
bonds (distance) P-C4' energy: -54.386
flat angles C4'-P-C4' energy: -50.662
flat angles P-C4'-P energy: -39.161
tors. eta vs tors. theta energy: -71.099
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: 10
=====================================
Write number: 185
Temperature: 1.000000
Total energy: -890.488196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.488196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.389950 (E_RNA)
where:
Base-Base interactions energy: -627.896
where: short stacking energy: -253.026
Base-Backbone interact. energy: -1.060
local terms energy: -262.433384
where:
bonds (distance) C4'-P energy: -54.193
bonds (distance) P-C4' energy: -43.810
flat angles C4'-P-C4' energy: -59.191
flat angles P-C4'-P energy: -31.902
tors. eta vs tors. theta energy: -73.338
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: 4, replica: 2
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -866.275946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.275946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.377604 (E_RNA)
where:
Base-Base interactions energy: -602.019
where: short stacking energy: -243.523
Base-Backbone interact. energy: -0.732
local terms energy: -265.626884
where:
bonds (distance) C4'-P energy: -49.308
bonds (distance) P-C4' energy: -40.740
flat angles C4'-P-C4' energy: -56.646
flat angles P-C4'-P energy: -46.428
tors. eta vs tors. theta energy: -72.505
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: 5, replica: 8
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -794.618185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.618185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.364181 (E_RNA)
where:
Base-Base interactions energy: -560.216
where: short stacking energy: -225.648
Base-Backbone interact. energy: -0.174
local terms energy: -234.974690
where:
bonds (distance) C4'-P energy: -50.615
bonds (distance) P-C4' energy: -39.295
flat angles C4'-P-C4' energy: -43.265
flat angles P-C4'-P energy: -37.750
tors. eta vs tors. theta energy: -64.049
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: 7
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -811.862848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.862848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.195074 (E_RNA)
where:
Base-Base interactions energy: -573.080
where: short stacking energy: -239.697
Base-Backbone interact. energy: -1.433
local terms energy: -237.681961
where:
bonds (distance) C4'-P energy: -43.386
bonds (distance) P-C4' energy: -49.164
flat angles C4'-P-C4' energy: -46.761
flat angles P-C4'-P energy: -34.188
tors. eta vs tors. theta energy: -64.183
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: 7, replica: 1
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -818.025871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.025871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.616833 (E_RNA)
where:
Base-Base interactions energy: -568.496
where: short stacking energy: -222.005
Base-Backbone interact. energy: 0.482
local terms energy: -250.603382
where:
bonds (distance) C4'-P energy: -47.812
bonds (distance) P-C4' energy: -44.017
flat angles C4'-P-C4' energy: -59.193
flat angles P-C4'-P energy: -38.605
tors. eta vs tors. theta energy: -60.976
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: 8, replica: 9
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -782.950531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.950531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.949243 (E_RNA)
where:
Base-Base interactions energy: -545.666
where: short stacking energy: -227.717
Base-Backbone interact. energy: -0.414
local terms energy: -237.869376
where:
bonds (distance) C4'-P energy: -46.564
bonds (distance) P-C4' energy: -44.854
flat angles C4'-P-C4' energy: -47.747
flat angles P-C4'-P energy: -31.880
tors. eta vs tors. theta energy: -66.824
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: 9, replica: 4
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -736.193397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.193397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.198162 (E_RNA)
where:
Base-Base interactions energy: -523.373
where: short stacking energy: -216.857
Base-Backbone interact. energy: -0.262
local terms energy: -214.562566
where:
bonds (distance) C4'-P energy: -41.323
bonds (distance) P-C4' energy: -40.269
flat angles C4'-P-C4' energy: -42.061
flat angles P-C4'-P energy: -28.854
tors. eta vs tors. theta energy: -62.056
Dist. restrs. and SS energy: 2.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -680.298940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.298940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.214354 (E_RNA)
where:
Base-Base interactions energy: -501.673
where: short stacking energy: -202.240
Base-Backbone interact. energy: -0.755
local terms energy: -180.786815
where:
bonds (distance) C4'-P energy: -31.923
bonds (distance) P-C4' energy: -31.510
flat angles C4'-P-C4' energy: -38.151
flat angles P-C4'-P energy: -26.419
tors. eta vs tors. theta energy: -52.784
Dist. restrs. and SS energy: 2.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -935.225739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.225739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.548477 (E_RNA)
where:
Base-Base interactions energy: -647.586
where: short stacking energy: -285.025
Base-Backbone interact. energy: 1.592
local terms energy: -289.554374
where:
bonds (distance) C4'-P energy: -49.218
bonds (distance) P-C4' energy: -56.681
flat angles C4'-P-C4' energy: -59.574
flat angles P-C4'-P energy: -42.331
tors. eta vs tors. theta energy: -81.750
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -900.367466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.367466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.922334 (E_RNA)
where:
Base-Base interactions energy: -623.444
where: short stacking energy: -259.901
Base-Backbone interact. energy: -0.698
local terms energy: -276.779680
where:
bonds (distance) C4'-P energy: -45.947
bonds (distance) P-C4' energy: -54.464
flat angles C4'-P-C4' energy: -61.749
flat angles P-C4'-P energy: -40.780
tors. eta vs tors. theta energy: -73.840
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -894.827044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.827044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.453319 (E_RNA)
where:
Base-Base interactions energy: -632.791
where: short stacking energy: -256.198
Base-Backbone interact. energy: -1.172
local terms energy: -261.490442
where:
bonds (distance) C4'-P energy: -47.996
bonds (distance) P-C4' energy: -51.098
flat angles C4'-P-C4' energy: -48.937
flat angles P-C4'-P energy: -40.065
tors. eta vs tors. theta energy: -73.393
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: 4, replica: 2
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -851.846104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.846104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.575279 (E_RNA)
where:
Base-Base interactions energy: -586.119
where: short stacking energy: -242.679
Base-Backbone interact. energy: -0.734
local terms energy: -265.722835
where:
bonds (distance) C4'-P energy: -48.581
bonds (distance) P-C4' energy: -51.414
flat angles C4'-P-C4' energy: -57.233
flat angles P-C4'-P energy: -40.250
tors. eta vs tors. theta energy: -68.245
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -821.651351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.651351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.391469 (E_RNA)
where:
Base-Base interactions energy: -575.247
where: short stacking energy: -211.612
Base-Backbone interact. energy: -2.385
local terms energy: -245.759588
where:
bonds (distance) C4'-P energy: -45.258
bonds (distance) P-C4' energy: -51.982
flat angles C4'-P-C4' energy: -55.687
flat angles P-C4'-P energy: -36.220
tors. eta vs tors. theta energy: -56.613
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: 6, replica: 8
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -823.445538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.445538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.443685 (E_RNA)
where:
Base-Base interactions energy: -590.078
where: short stacking energy: -226.187
Base-Backbone interact. energy: -0.199
local terms energy: -234.166996
where:
bonds (distance) C4'-P energy: -40.002
bonds (distance) P-C4' energy: -46.140
flat angles C4'-P-C4' energy: -50.595
flat angles P-C4'-P energy: -39.068
tors. eta vs tors. theta energy: -58.363
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: 7, replica: 9
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -780.798445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.798445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.791943 (E_RNA)
where:
Base-Base interactions energy: -551.658
where: short stacking energy: -229.316
Base-Backbone interact. energy: 0.798
local terms energy: -230.931287
where:
bonds (distance) C4'-P energy: -41.284
bonds (distance) P-C4' energy: -32.373
flat angles C4'-P-C4' energy: -56.288
flat angles P-C4'-P energy: -32.954
tors. eta vs tors. theta energy: -68.032
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -771.827630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.827630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.184643 (E_RNA)
where:
Base-Base interactions energy: -534.223
where: short stacking energy: -216.222
Base-Backbone interact. energy: -0.885
local terms energy: -237.076469
where:
bonds (distance) C4'-P energy: -39.789
bonds (distance) P-C4' energy: -48.870
flat angles C4'-P-C4' energy: -47.155
flat angles P-C4'-P energy: -40.776
tors. eta vs tors. theta energy: -60.486
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: 9, replica: 3
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -723.818739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.818739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.947270 (E_RNA)
where:
Base-Base interactions energy: -520.581
where: short stacking energy: -205.231
Base-Backbone interact. energy: -0.910
local terms energy: -203.456251
where:
bonds (distance) C4'-P energy: -37.657
bonds (distance) P-C4' energy: -42.558
flat angles C4'-P-C4' energy: -38.092
flat angles P-C4'-P energy: -28.450
tors. eta vs tors. theta energy: -56.699
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: 10, replica: 4
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -711.615636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.615636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.753834 (E_RNA)
where:
Base-Base interactions energy: -500.345
where: short stacking energy: -187.399
Base-Backbone interact. energy: -1.506
local terms energy: -210.902584
where:
bonds (distance) C4'-P energy: -45.313
bonds (distance) P-C4' energy: -45.666
flat angles C4'-P-C4' energy: -42.248
flat angles P-C4'-P energy: -29.359
tors. eta vs tors. theta energy: -48.316
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: 1, replica: 5
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -937.782668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.782668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.127739 (E_RNA)
where:
Base-Base interactions energy: -645.389
where: short stacking energy: -261.372
Base-Backbone interact. energy: -1.633
local terms energy: -291.106545
where:
bonds (distance) C4'-P energy: -52.779
bonds (distance) P-C4' energy: -59.977
flat angles C4'-P-C4' energy: -55.164
flat angles P-C4'-P energy: -42.150
tors. eta vs tors. theta energy: -81.037
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: 10
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -902.448525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.448525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.682280 (E_RNA)
where:
Base-Base interactions energy: -638.390
where: short stacking energy: -269.504
Base-Backbone interact. energy: 0.202
local terms energy: -265.493945
where:
bonds (distance) C4'-P energy: -50.241
bonds (distance) P-C4' energy: -44.295
flat angles C4'-P-C4' energy: -55.246
flat angles P-C4'-P energy: -41.419
tors. eta vs tors. theta energy: -74.293
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: 6
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -885.693571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.693571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.989693 (E_RNA)
where:
Base-Base interactions energy: -612.825
where: short stacking energy: -247.451
Base-Backbone interact. energy: 0.378
local terms energy: -273.541953
where:
bonds (distance) C4'-P energy: -47.057
bonds (distance) P-C4' energy: -55.092
flat angles C4'-P-C4' energy: -54.995
flat angles P-C4'-P energy: -42.021
tors. eta vs tors. theta energy: -74.377
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: 4, replica: 2
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -860.561420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.561420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.909711 (E_RNA)
where:
Base-Base interactions energy: -612.914
where: short stacking energy: -252.609
Base-Backbone interact. energy: -0.419
local terms energy: -247.576547
where:
bonds (distance) C4'-P energy: -53.416
bonds (distance) P-C4' energy: -45.466
flat angles C4'-P-C4' energy: -43.662
flat angles P-C4'-P energy: -31.450
tors. eta vs tors. theta energy: -73.582
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -810.429143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.429143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.168679 (E_RNA)
where:
Base-Base interactions energy: -576.995
where: short stacking energy: -230.093
Base-Backbone interact. energy: -0.736
local terms energy: -233.437534
where:
bonds (distance) C4'-P energy: -45.889
bonds (distance) P-C4' energy: -46.533
flat angles C4'-P-C4' energy: -51.204
flat angles P-C4'-P energy: -30.897
tors. eta vs tors. theta energy: -58.915
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -813.895376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.895376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.595078 (E_RNA)
where:
Base-Base interactions energy: -573.445
where: short stacking energy: -240.147
Base-Backbone interact. energy: -1.169
local terms energy: -240.981384
where:
bonds (distance) C4'-P energy: -40.913
bonds (distance) P-C4' energy: -48.980
flat angles C4'-P-C4' energy: -54.558
flat angles P-C4'-P energy: -28.286
tors. eta vs tors. theta energy: -68.245
Dist. restrs. and SS energy: 1.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -809.138681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.138681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.063257 (E_RNA)
where:
Base-Base interactions energy: -570.878
where: short stacking energy: -224.671
Base-Backbone interact. energy: 2.012
local terms energy: -241.197720
where:
bonds (distance) C4'-P energy: -46.379
bonds (distance) P-C4' energy: -43.901
flat angles C4'-P-C4' energy: -48.003
flat angles P-C4'-P energy: -38.290
tors. eta vs tors. theta energy: -64.624
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: 8, replica: 3
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -731.060330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.060330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.452533 (E_RNA)
where:
Base-Base interactions energy: -519.570
where: short stacking energy: -194.666
Base-Backbone interact. energy: -1.530
local terms energy: -211.352569
where:
bonds (distance) C4'-P energy: -46.969
bonds (distance) P-C4' energy: -43.634
flat angles C4'-P-C4' energy: -36.810
flat angles P-C4'-P energy: -34.191
tors. eta vs tors. theta energy: -49.750
Dist. restrs. and SS energy: 1.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -767.456121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.456121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.178225 (E_RNA)
where:
Base-Base interactions energy: -525.495
where: short stacking energy: -213.391
Base-Backbone interact. energy: -0.793
local terms energy: -242.890211
where:
bonds (distance) C4'-P energy: -35.192
bonds (distance) P-C4' energy: -49.380
flat angles C4'-P-C4' energy: -51.420
flat angles P-C4'-P energy: -42.707
tors. eta vs tors. theta energy: -64.192
Dist. restrs. and SS energy: 1.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -708.612286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.612286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.403412 (E_RNA)
where:
Base-Base interactions energy: -501.905
where: short stacking energy: -184.096
Base-Backbone interact. energy: -1.778
local terms energy: -206.720504
where:
bonds (distance) C4'-P energy: -40.423
bonds (distance) P-C4' energy: -42.030
flat angles C4'-P-C4' energy: -46.193
flat angles P-C4'-P energy: -33.279
tors. eta vs tors. theta energy: -44.796
Dist. restrs. and SS energy: 1.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -936.067568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.067568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.468386 (E_RNA)
where:
Base-Base interactions energy: -654.791
where: short stacking energy: -257.064
Base-Backbone interact. energy: 0.086
local terms energy: -281.764171
where:
bonds (distance) C4'-P energy: -60.288
bonds (distance) P-C4' energy: -52.539
flat angles C4'-P-C4' energy: -55.236
flat angles P-C4'-P energy: -38.822
tors. eta vs tors. theta energy: -74.879
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -897.460387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.460387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.725794 (E_RNA)
where:
Base-Base interactions energy: -632.191
where: short stacking energy: -257.668
Base-Backbone interact. energy: -1.351
local terms energy: -264.183483
where:
bonds (distance) C4'-P energy: -47.864
bonds (distance) P-C4' energy: -47.853
flat angles C4'-P-C4' energy: -57.370
flat angles P-C4'-P energy: -39.629
tors. eta vs tors. theta energy: -71.468
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: 2
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -870.122139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.122139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.904651 (E_RNA)
where:
Base-Base interactions energy: -602.831
where: short stacking energy: -260.466
Base-Backbone interact. energy: -1.078
local terms energy: -266.995519
where:
bonds (distance) C4'-P energy: -50.840
bonds (distance) P-C4' energy: -47.418
flat angles C4'-P-C4' energy: -62.203
flat angles P-C4'-P energy: -36.639
tors. eta vs tors. theta energy: -69.896
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: 4, replica: 6
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -856.682617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.682617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.064686 (E_RNA)
where:
Base-Base interactions energy: -595.867
where: short stacking energy: -246.685
Base-Backbone interact. energy: -0.342
local terms energy: -260.855662
where:
bonds (distance) C4'-P energy: -53.551
bonds (distance) P-C4' energy: -45.861
flat angles C4'-P-C4' energy: -52.155
flat angles P-C4'-P energy: -45.614
tors. eta vs tors. theta energy: -63.673
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -831.022783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.022783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.531953 (E_RNA)
where:
Base-Base interactions energy: -590.536
where: short stacking energy: -235.879
Base-Backbone interact. energy: -0.390
local terms energy: -240.605693
where:
bonds (distance) C4'-P energy: -38.315
bonds (distance) P-C4' energy: -55.157
flat angles C4'-P-C4' energy: -42.908
flat angles P-C4'-P energy: -40.747
tors. eta vs tors. theta energy: -63.478
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: 6, replica: 7
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -798.938762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.938762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.883322 (E_RNA)
where:
Base-Base interactions energy: -570.131
where: short stacking energy: -232.140
Base-Backbone interact. energy: -0.471
local terms energy: -229.280808
where:
bonds (distance) C4'-P energy: -44.202
bonds (distance) P-C4' energy: -36.544
flat angles C4'-P-C4' energy: -51.651
flat angles P-C4'-P energy: -34.033
tors. eta vs tors. theta energy: -62.851
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: 9
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -795.907741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.907741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.056231 (E_RNA)
where:
Base-Base interactions energy: -567.806
where: short stacking energy: -226.871
Base-Backbone interact. energy: -0.082
local terms energy: -228.167581
where:
bonds (distance) C4'-P energy: -47.705
bonds (distance) P-C4' energy: -41.928
flat angles C4'-P-C4' energy: -47.911
flat angles P-C4'-P energy: -29.537
tors. eta vs tors. theta energy: -61.087
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -762.279154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.279154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.796392 (E_RNA)
where:
Base-Base interactions energy: -554.788
where: short stacking energy: -219.438
Base-Backbone interact. energy: 1.375
local terms energy: -209.383632
where:
bonds (distance) C4'-P energy: -38.326
bonds (distance) P-C4' energy: -32.866
flat angles C4'-P-C4' energy: -53.142
flat angles P-C4'-P energy: -30.501
tors. eta vs tors. theta energy: -54.548
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -774.477948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.477948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.724367 (E_RNA)
where:
Base-Base interactions energy: -547.943
where: short stacking energy: -213.576
Base-Backbone interact. energy: -0.609
local terms energy: -226.172388
where:
bonds (distance) C4'-P energy: -39.649
bonds (distance) P-C4' energy: -36.787
flat angles C4'-P-C4' energy: -51.169
flat angles P-C4'-P energy: -35.148
tors. eta vs tors. theta energy: -63.419
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -691.767530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.767530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.419737 (E_RNA)
where:
Base-Base interactions energy: -500.572
where: short stacking energy: -184.836
Base-Backbone interact. energy: -0.741
local terms energy: -191.106753
where:
bonds (distance) C4'-P energy: -31.677
bonds (distance) P-C4' energy: -42.892
flat angles C4'-P-C4' energy: -41.038
flat angles P-C4'-P energy: -23.790
tors. eta vs tors. theta energy: -51.710
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: 1, replica: 5
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -927.886298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.886298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.440789 (E_RNA)
where:
Base-Base interactions energy: -636.999
where: short stacking energy: -270.518
Base-Backbone interact. energy: -1.116
local terms energy: -290.325476
where:
bonds (distance) C4'-P energy: -48.763
bonds (distance) P-C4' energy: -56.182
flat angles C4'-P-C4' energy: -59.654
flat angles P-C4'-P energy: -41.267
tors. eta vs tors. theta energy: -84.460
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: 10
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -908.536831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.536831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.024383 (E_RNA)
where:
Base-Base interactions energy: -639.465
where: short stacking energy: -257.726
Base-Backbone interact. energy: -0.375
local terms energy: -269.184789
where:
bonds (distance) C4'-P energy: -50.411
bonds (distance) P-C4' energy: -52.508
flat angles C4'-P-C4' energy: -54.765
flat angles P-C4'-P energy: -40.827
tors. eta vs tors. theta energy: -70.674
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: 3, replica: 2
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -874.783154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.783154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.161729 (E_RNA)
where:
Base-Base interactions energy: -621.155
where: short stacking energy: -253.502
Base-Backbone interact. energy: -1.014
local terms energy: -252.992241
where:
bonds (distance) C4'-P energy: -53.891
bonds (distance) P-C4' energy: -46.421
flat angles C4'-P-C4' energy: -53.475
flat angles P-C4'-P energy: -33.204
tors. eta vs tors. theta energy: -66.002
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: 189
Temperature: 1.050000
Total energy: -868.814203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.814203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.528216 (E_RNA)
where:
Base-Base interactions energy: -603.355
where: short stacking energy: -250.029
Base-Backbone interact. energy: -1.062
local terms energy: -265.111717
where:
bonds (distance) C4'-P energy: -44.476
bonds (distance) P-C4' energy: -52.185
flat angles C4'-P-C4' energy: -59.527
flat angles P-C4'-P energy: -38.590
tors. eta vs tors. theta energy: -70.334
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: 5, replica: 8
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -835.535883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.535883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.765358 (E_RNA)
where:
Base-Base interactions energy: -594.862
where: short stacking energy: -248.076
Base-Backbone interact. energy: 0.351
local terms energy: -242.254061
where:
bonds (distance) C4'-P energy: -50.105
bonds (distance) P-C4' energy: -52.578
flat angles C4'-P-C4' energy: -41.680
flat angles P-C4'-P energy: -30.588
tors. eta vs tors. theta energy: -67.302
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: 6, replica: 9
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -818.188548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.188548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.447570 (E_RNA)
where:
Base-Base interactions energy: -579.912
where: short stacking energy: -240.062
Base-Backbone interact. energy: 0.597
local terms energy: -240.132514
where:
bonds (distance) C4'-P energy: -38.203
bonds (distance) P-C4' energy: -44.809
flat angles C4'-P-C4' energy: -53.672
flat angles P-C4'-P energy: -34.313
tors. eta vs tors. theta energy: -69.136
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: 7
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -777.137334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.137334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.889829 (E_RNA)
where:
Base-Base interactions energy: -564.115
where: short stacking energy: -221.115
Base-Backbone interact. energy: 0.331
local terms energy: -214.106037
where:
bonds (distance) C4'-P energy: -41.805
bonds (distance) P-C4' energy: -41.212
flat angles C4'-P-C4' energy: -54.595
flat angles P-C4'-P energy: -19.330
tors. eta vs tors. theta energy: -57.163
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: 8, replica: 3
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -747.043478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.043478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.743578 (E_RNA)
where:
Base-Base interactions energy: -525.314
where: short stacking energy: -221.322
Base-Backbone interact. energy: -0.867
local terms energy: -222.563017
where:
bonds (distance) C4'-P energy: -43.679
bonds (distance) P-C4' energy: -37.235
flat angles C4'-P-C4' energy: -45.774
flat angles P-C4'-P energy: -34.578
tors. eta vs tors. theta energy: -61.297
Dist. restrs. and SS energy: 1.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -776.069354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.069354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.504825 (E_RNA)
where:
Base-Base interactions energy: -538.816
where: short stacking energy: -214.445
Base-Backbone interact. energy: -0.655
local terms energy: -239.034391
where:
bonds (distance) C4'-P energy: -32.511
bonds (distance) P-C4' energy: -52.661
flat angles C4'-P-C4' energy: -53.761
flat angles P-C4'-P energy: -33.041
tors. eta vs tors. theta energy: -67.060
Dist. restrs. and SS energy: 2.435 (S_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: 189
Temperature: 1.350000
Total energy: -718.593503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.593503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.720441 (E_RNA)
where:
Base-Base interactions energy: -503.248
where: short stacking energy: -203.311
Base-Backbone interact. energy: 0.398
local terms energy: -216.870985
where:
bonds (distance) C4'-P energy: -43.186
bonds (distance) P-C4' energy: -39.162
flat angles C4'-P-C4' energy: -49.997
flat angles P-C4'-P energy: -32.176
tors. eta vs tors. theta energy: -52.351
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -917.498880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.498880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.838734 (E_RNA)
where:
Base-Base interactions energy: -652.165
where: short stacking energy: -267.140
Base-Backbone interact. energy: -0.843
local terms energy: -264.830941
where:
bonds (distance) C4'-P energy: -41.731
bonds (distance) P-C4' energy: -48.242
flat angles C4'-P-C4' energy: -59.200
flat angles P-C4'-P energy: -44.765
tors. eta vs tors. theta energy: -70.893
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: 2, replica: 5
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -913.478615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.478615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.999111 (E_RNA)
where:
Base-Base interactions energy: -661.316
where: short stacking energy: -270.504
Base-Backbone interact. energy: -0.827
local terms energy: -251.856619
where:
bonds (distance) C4'-P energy: -47.469
bonds (distance) P-C4' energy: -48.229
flat angles C4'-P-C4' energy: -54.741
flat angles P-C4'-P energy: -26.025
tors. eta vs tors. theta energy: -75.393
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: 6
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -897.186066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.186066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.483327 (E_RNA)
where:
Base-Base interactions energy: -640.318
where: short stacking energy: -262.782
Base-Backbone interact. energy: 0.168
local terms energy: -257.333237
where:
bonds (distance) C4'-P energy: -46.446
bonds (distance) P-C4' energy: -41.417
flat angles C4'-P-C4' energy: -57.531
flat angles P-C4'-P energy: -33.147
tors. eta vs tors. theta energy: -78.792
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -850.931536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.931536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.081211 (E_RNA)
where:
Base-Base interactions energy: -605.879
where: short stacking energy: -238.807
Base-Backbone interact. energy: -0.100
local terms energy: -245.102174
where:
bonds (distance) C4'-P energy: -42.800
bonds (distance) P-C4' energy: -43.242
flat angles C4'-P-C4' energy: -52.555
flat angles P-C4'-P energy: -35.094
tors. eta vs tors. theta energy: -71.410
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -832.242196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.242196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.650080 (E_RNA)
where:
Base-Base interactions energy: -582.634
where: short stacking energy: -231.130
Base-Backbone interact. energy: -0.045
local terms energy: -250.971492
where:
bonds (distance) C4'-P energy: -42.514
bonds (distance) P-C4' energy: -56.770
flat angles C4'-P-C4' energy: -58.047
flat angles P-C4'-P energy: -34.128
tors. eta vs tors. theta energy: -59.512
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: 6, replica: 9
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -836.146503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.146503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.406765 (E_RNA)
where:
Base-Base interactions energy: -595.167
where: short stacking energy: -239.635
Base-Backbone interact. energy: -0.873
local terms energy: -242.367119
where:
bonds (distance) C4'-P energy: -49.848
bonds (distance) P-C4' energy: -41.102
flat angles C4'-P-C4' energy: -46.620
flat angles P-C4'-P energy: -35.876
tors. eta vs tors. theta energy: -68.922
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: 7, replica: 3
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -737.875838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.875838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.023683 (E_RNA)
where:
Base-Base interactions energy: -529.053
where: short stacking energy: -208.423
Base-Backbone interact. energy: 0.099
local terms energy: -214.069661
where:
bonds (distance) C4'-P energy: -52.143
bonds (distance) P-C4' energy: -39.336
flat angles C4'-P-C4' energy: -42.976
flat angles P-C4'-P energy: -22.346
tors. eta vs tors. theta energy: -57.269
Dist. restrs. and SS energy: 5.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -738.955487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.955487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.818507 (E_RNA)
where:
Base-Base interactions energy: -514.261
where: short stacking energy: -194.152
Base-Backbone interact. energy: 0.429
local terms energy: -226.986559
where:
bonds (distance) C4'-P energy: -46.374
bonds (distance) P-C4' energy: -50.161
flat angles C4'-P-C4' energy: -43.134
flat angles P-C4'-P energy: -34.435
tors. eta vs tors. theta energy: -52.882
Dist. restrs. and SS energy: 1.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -772.950436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.950436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.722500 (E_RNA)
where:
Base-Base interactions energy: -536.160
where: short stacking energy: -216.095
Base-Backbone interact. energy: -0.786
local terms energy: -236.776490
where:
bonds (distance) C4'-P energy: -42.497
bonds (distance) P-C4' energy: -47.537
flat angles C4'-P-C4' energy: -51.148
flat angles P-C4'-P energy: -36.611
tors. eta vs tors. theta energy: -58.984
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: 10, replica: 4
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -720.669255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.669255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.457069 (E_RNA)
where:
Base-Base interactions energy: -507.240
where: short stacking energy: -186.816
Base-Backbone interact. energy: 0.977
local terms energy: -215.194277
where:
bonds (distance) C4'-P energy: -52.460
bonds (distance) P-C4' energy: -41.295
flat angles C4'-P-C4' energy: -49.683
flat angles P-C4'-P energy: -25.432
tors. eta vs tors. theta energy: -46.325
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: 1, replica: 10
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -916.850384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.850384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.757774 (E_RNA)
where:
Base-Base interactions energy: -641.522
where: short stacking energy: -258.950
Base-Backbone interact. energy: -1.374
local terms energy: -275.861398
where:
bonds (distance) C4'-P energy: -51.840
bonds (distance) P-C4' energy: -54.876
flat angles C4'-P-C4' energy: -54.443
flat angles P-C4'-P energy: -35.807
tors. eta vs tors. theta energy: -78.896
Dist. restrs. and SS energy: 1.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -919.082973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.082973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.301811 (E_RNA)
where:
Base-Base interactions energy: -649.688
where: short stacking energy: -264.867
Base-Backbone interact. energy: -2.680
local terms energy: -266.934047
where:
bonds (distance) C4'-P energy: -49.500
bonds (distance) P-C4' energy: -48.912
flat angles C4'-P-C4' energy: -54.750
flat angles P-C4'-P energy: -36.069
tors. eta vs tors. theta energy: -77.702
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -897.683628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.683628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.435966 (E_RNA)
where:
Base-Base interactions energy: -613.730
where: short stacking energy: -252.516
Base-Backbone interact. energy: -0.074
local terms energy: -284.632348
where:
bonds (distance) C4'-P energy: -52.052
bonds (distance) P-C4' energy: -52.787
flat angles C4'-P-C4' energy: -57.437
flat angles P-C4'-P energy: -40.606
tors. eta vs tors. theta energy: -81.751
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: 4, replica: 2
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -849.826338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.826338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.941187 (E_RNA)
where:
Base-Base interactions energy: -601.566
where: short stacking energy: -239.503
Base-Backbone interact. energy: 1.939
local terms energy: -251.314645
where:
bonds (distance) C4'-P energy: -45.082
bonds (distance) P-C4' energy: -50.222
flat angles C4'-P-C4' energy: -56.268
flat angles P-C4'-P energy: -35.472
tors. eta vs tors. theta energy: -64.271
Dist. restrs. and SS energy: 1.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -833.318160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.318160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.963298 (E_RNA)
where:
Base-Base interactions energy: -585.244
where: short stacking energy: -240.788
Base-Backbone interact. energy: 1.080
local terms energy: -249.799257
where:
bonds (distance) C4'-P energy: -48.492
bonds (distance) P-C4' energy: -56.436
flat angles C4'-P-C4' energy: -49.868
flat angles P-C4'-P energy: -29.690
tors. eta vs tors. theta energy: -65.313
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: 6, replica: 9
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -846.856077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.856077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.182980 (E_RNA)
where:
Base-Base interactions energy: -598.535
where: short stacking energy: -247.668
Base-Backbone interact. energy: 2.022
local terms energy: -251.669924
where:
bonds (distance) C4'-P energy: -38.322
bonds (distance) P-C4' energy: -51.167
flat angles C4'-P-C4' energy: -51.247
flat angles P-C4'-P energy: -30.559
tors. eta vs tors. theta energy: -80.375
Dist. restrs. and SS energy: 1.327 (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: 3
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -759.587992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.587992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.213622 (E_RNA)
where:
Base-Base interactions energy: -528.722
where: short stacking energy: -216.057
Base-Backbone interact. energy: -1.023
local terms energy: -230.468625
where:
bonds (distance) C4'-P energy: -53.517
bonds (distance) P-C4' energy: -44.060
flat angles C4'-P-C4' energy: -50.995
flat angles P-C4'-P energy: -27.418
tors. eta vs tors. theta energy: -54.478
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -810.639029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.639029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.064969 (E_RNA)
where:
Base-Base interactions energy: -566.832
where: short stacking energy: -218.319
Base-Backbone interact. energy: -0.124
local terms energy: -246.108483
where:
bonds (distance) C4'-P energy: -48.156
bonds (distance) P-C4' energy: -51.332
flat angles C4'-P-C4' energy: -52.474
flat angles P-C4'-P energy: -30.569
tors. eta vs tors. theta energy: -63.576
Dist. restrs. and SS energy: 2.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -746.921910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.921910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.058184 (E_RNA)
where:
Base-Base interactions energy: -539.257
where: short stacking energy: -228.041
Base-Backbone interact. energy: -1.884
local terms energy: -206.917051
where:
bonds (distance) C4'-P energy: -38.998
bonds (distance) P-C4' energy: -33.831
flat angles C4'-P-C4' energy: -45.103
flat angles P-C4'-P energy: -35.185
tors. eta vs tors. theta energy: -53.801
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: 10, replica: 4
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -693.515746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.515746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.727788 (E_RNA)
where:
Base-Base interactions energy: -489.610
where: short stacking energy: -187.440
Base-Backbone interact. energy: 3.411
local terms energy: -208.528870
where:
bonds (distance) C4'-P energy: -45.037
bonds (distance) P-C4' energy: -36.796
flat angles C4'-P-C4' energy: -53.941
flat angles P-C4'-P energy: -25.870
tors. eta vs tors. theta energy: -46.884
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: 1, replica: 10
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -921.375946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.375946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.381549 (E_RNA)
where:
Base-Base interactions energy: -642.349
where: short stacking energy: -261.917
Base-Backbone interact. energy: 0.131
local terms energy: -280.163602
where:
bonds (distance) C4'-P energy: -50.071
bonds (distance) P-C4' energy: -52.360
flat angles C4'-P-C4' energy: -60.869
flat angles P-C4'-P energy: -39.053
tors. eta vs tors. theta energy: -77.810
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: 2, replica: 6
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -908.084097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.084097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.753274 (E_RNA)
where:
Base-Base interactions energy: -635.660
where: short stacking energy: -275.358
Base-Backbone interact. energy: -0.565
local terms energy: -273.528554
where:
bonds (distance) C4'-P energy: -53.487
bonds (distance) P-C4' energy: -47.573
flat angles C4'-P-C4' energy: -55.873
flat angles P-C4'-P energy: -38.352
tors. eta vs tors. theta energy: -78.243
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: 3, replica: 5
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -883.903771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.903771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.438761 (E_RNA)
where:
Base-Base interactions energy: -624.389
where: short stacking energy: -261.732
Base-Backbone interact. energy: -0.328
local terms energy: -260.722038
where:
bonds (distance) C4'-P energy: -52.889
bonds (distance) P-C4' energy: -48.800
flat angles C4'-P-C4' energy: -43.028
flat angles P-C4'-P energy: -38.319
tors. eta vs tors. theta energy: -77.686
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: 4, replica: 2
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -862.447393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.447393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.343737 (E_RNA)
where:
Base-Base interactions energy: -610.578
where: short stacking energy: -251.523
Base-Backbone interact. energy: -1.341
local terms energy: -251.424900
where:
bonds (distance) C4'-P energy: -42.430
bonds (distance) P-C4' energy: -48.690
flat angles C4'-P-C4' energy: -55.511
flat angles P-C4'-P energy: -33.549
tors. eta vs tors. theta energy: -71.246
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: 9
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -853.607287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.607287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.722558 (E_RNA)
where:
Base-Base interactions energy: -606.841
where: short stacking energy: -243.238
Base-Backbone interact. energy: -1.355
local terms energy: -246.526947
where:
bonds (distance) C4'-P energy: -52.668
bonds (distance) P-C4' energy: -47.476
flat angles C4'-P-C4' energy: -51.479
flat angles P-C4'-P energy: -30.728
tors. eta vs tors. theta energy: -64.175
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: 6, replica: 8
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -817.908348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.908348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.643746 (E_RNA)
where:
Base-Base interactions energy: -576.707
where: short stacking energy: -237.405
Base-Backbone interact. energy: -0.484
local terms energy: -242.453547
where:
bonds (distance) C4'-P energy: -42.319
bonds (distance) P-C4' energy: -41.392
flat angles C4'-P-C4' energy: -46.039
flat angles P-C4'-P energy: -38.881
tors. eta vs tors. theta energy: -73.822
Dist. restrs. and SS energy: 1.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -796.781079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.781079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.495106 (E_RNA)
where:
Base-Base interactions energy: -558.255
where: short stacking energy: -233.182
Base-Backbone interact. energy: -0.314
local terms energy: -240.925412
where:
bonds (distance) C4'-P energy: -43.492
bonds (distance) P-C4' energy: -41.256
flat angles C4'-P-C4' energy: -46.310
flat angles P-C4'-P energy: -40.535
tors. eta vs tors. theta energy: -69.332
Dist. restrs. and SS energy: 2.714 (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: 3
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -748.569663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.569663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.858559 (E_RNA)
where:
Base-Base interactions energy: -522.971
where: short stacking energy: -208.438
Base-Backbone interact. energy: -1.232
local terms energy: -225.655060
where:
bonds (distance) C4'-P energy: -41.812
bonds (distance) P-C4' energy: -48.245
flat angles C4'-P-C4' energy: -54.307
flat angles P-C4'-P energy: -33.732
tors. eta vs tors. theta energy: -47.559
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: 9, replica: 7
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -689.338661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.338661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.260979 (E_RNA)
where:
Base-Base interactions energy: -507.392
where: short stacking energy: -202.256
Base-Backbone interact. energy: 0.188
local terms energy: -185.056971
where:
bonds (distance) C4'-P energy: -37.948
bonds (distance) P-C4' energy: -30.845
flat angles C4'-P-C4' energy: -45.289
flat angles P-C4'-P energy: -21.569
tors. eta vs tors. theta energy: -49.407
Dist. restrs. and SS energy: 2.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -688.417246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.417246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.366265 (E_RNA)
where:
Base-Base interactions energy: -484.777
where: short stacking energy: -200.807
Base-Backbone interact. energy: -1.853
local terms energy: -202.735597
where:
bonds (distance) C4'-P energy: -29.100
bonds (distance) P-C4' energy: -30.764
flat angles C4'-P-C4' energy: -58.725
flat angles P-C4'-P energy: -31.299
tors. eta vs tors. theta energy: -52.848
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: 1, replica: 10
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -917.667743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.667743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.239156 (E_RNA)
where:
Base-Base interactions energy: -643.671
where: short stacking energy: -257.420
Base-Backbone interact. energy: 0.047
local terms energy: -274.615828
where:
bonds (distance) C4'-P energy: -48.914
bonds (distance) P-C4' energy: -52.292
flat angles C4'-P-C4' energy: -54.634
flat angles P-C4'-P energy: -44.050
tors. eta vs tors. theta energy: -74.727
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: 5
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -910.810345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.810345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.854347 (E_RNA)
where:
Base-Base interactions energy: -638.729
where: short stacking energy: -271.282
Base-Backbone interact. energy: -0.601
local terms energy: -272.524128
where:
bonds (distance) C4'-P energy: -55.815
bonds (distance) P-C4' energy: -38.978
flat angles C4'-P-C4' energy: -62.450
flat angles P-C4'-P energy: -42.098
tors. eta vs tors. theta energy: -73.183
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: 6
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -881.272775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.272775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.001754 (E_RNA)
where:
Base-Base interactions energy: -628.045
where: short stacking energy: -259.750
Base-Backbone interact. energy: -1.616
local terms energy: -252.340225
where:
bonds (distance) C4'-P energy: -39.895
bonds (distance) P-C4' energy: -49.188
flat angles C4'-P-C4' energy: -53.328
flat angles P-C4'-P energy: -36.590
tors. eta vs tors. theta energy: -73.340
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -877.223092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.223092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.038247 (E_RNA)
where:
Base-Base interactions energy: -604.565
where: short stacking energy: -247.681
Base-Backbone interact. energy: -1.284
local terms energy: -272.189582
where:
bonds (distance) C4'-P energy: -56.757
bonds (distance) P-C4' energy: -55.123
flat angles C4'-P-C4' energy: -52.892
flat angles P-C4'-P energy: -31.253
tors. eta vs tors. theta energy: -76.164
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: 2
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -842.440611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.440611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.979038 (E_RNA)
where:
Base-Base interactions energy: -600.400
where: short stacking energy: -237.365
Base-Backbone interact. energy: -0.955
local terms energy: -241.624710
where:
bonds (distance) C4'-P energy: -34.784
bonds (distance) P-C4' energy: -49.824
flat angles C4'-P-C4' energy: -49.534
flat angles P-C4'-P energy: -29.905
tors. eta vs tors. theta energy: -77.577
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: 1
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -797.619596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.619596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.388747 (E_RNA)
where:
Base-Base interactions energy: -557.932
where: short stacking energy: -239.914
Base-Backbone interact. energy: -0.509
local terms energy: -239.948367
where:
bonds (distance) C4'-P energy: -42.864
bonds (distance) P-C4' energy: -37.233
flat angles C4'-P-C4' energy: -56.604
flat angles P-C4'-P energy: -39.979
tors. eta vs tors. theta energy: -63.269
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: 7, replica: 8
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -807.475638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.475638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.237836 (E_RNA)
where:
Base-Base interactions energy: -568.174
where: short stacking energy: -224.882
Base-Backbone interact. energy: -0.197
local terms energy: -239.867369
where:
bonds (distance) C4'-P energy: -37.167
bonds (distance) P-C4' energy: -45.658
flat angles C4'-P-C4' energy: -48.209
flat angles P-C4'-P energy: -38.726
tors. eta vs tors. theta energy: -70.106
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: 8, replica: 3
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -742.394447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.394447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.190638 (E_RNA)
where:
Base-Base interactions energy: -524.951
where: short stacking energy: -220.565
Base-Backbone interact. energy: -0.373
local terms energy: -217.866718
where:
bonds (distance) C4'-P energy: -40.521
bonds (distance) P-C4' energy: -38.743
flat angles C4'-P-C4' energy: -42.078
flat angles P-C4'-P energy: -32.527
tors. eta vs tors. theta energy: -63.997
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -684.097049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.097049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.305673 (E_RNA)
where:
Base-Base interactions energy: -483.124
where: short stacking energy: -182.550
Base-Backbone interact. energy: -0.512
local terms energy: -201.669861
where:
bonds (distance) C4'-P energy: -39.663
bonds (distance) P-C4' energy: -47.674
flat angles C4'-P-C4' energy: -47.651
flat angles P-C4'-P energy: -24.233
tors. eta vs tors. theta energy: -42.449
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: 10, replica: 4
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -708.629781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.629781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.263722 (E_RNA)
where:
Base-Base interactions energy: -509.131
where: short stacking energy: -203.726
Base-Backbone interact. energy: 1.813
local terms energy: -202.945636
where:
bonds (distance) C4'-P energy: -46.156
bonds (distance) P-C4' energy: -38.382
flat angles C4'-P-C4' energy: -37.107
flat angles P-C4'-P energy: -25.925
tors. eta vs tors. theta energy: -55.375
Dist. restrs. and SS energy: 1.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -935.336510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.336510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.631474 (E_RNA)
where:
Base-Base interactions energy: -660.909
where: short stacking energy: -253.557
Base-Backbone interact. energy: -1.157
local terms energy: -273.565132
where:
bonds (distance) C4'-P energy: -47.994
bonds (distance) P-C4' energy: -51.956
flat angles C4'-P-C4' energy: -57.811
flat angles P-C4'-P energy: -43.609
tors. eta vs tors. theta energy: -72.196
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -901.202284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.202284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.773306 (E_RNA)
where:
Base-Base interactions energy: -631.518
where: short stacking energy: -253.505
Base-Backbone interact. energy: -1.951
local terms energy: -268.304077
where:
bonds (distance) C4'-P energy: -48.819
bonds (distance) P-C4' energy: -55.986
flat angles C4'-P-C4' energy: -50.883
flat angles P-C4'-P energy: -39.464
tors. eta vs tors. theta energy: -73.151
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: 3, replica: 9
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -885.580161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.580161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.814825 (E_RNA)
where:
Base-Base interactions energy: -631.538
where: short stacking energy: -248.387
Base-Backbone interact. energy: -1.277
local terms energy: -253.000601
where:
bonds (distance) C4'-P energy: -39.472
bonds (distance) P-C4' energy: -51.416
flat angles C4'-P-C4' energy: -55.931
flat angles P-C4'-P energy: -35.459
tors. eta vs tors. theta energy: -70.723
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -864.970704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.970704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.987145 (E_RNA)
where:
Base-Base interactions energy: -601.716
where: short stacking energy: -247.738
Base-Backbone interact. energy: -0.386
local terms energy: -263.885467
where:
bonds (distance) C4'-P energy: -43.320
bonds (distance) P-C4' energy: -51.710
flat angles C4'-P-C4' energy: -52.587
flat angles P-C4'-P energy: -38.957
tors. eta vs tors. theta energy: -77.311
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: 5, replica: 2
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -834.592547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.592547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.793374 (E_RNA)
where:
Base-Base interactions energy: -593.817
where: short stacking energy: -255.224
Base-Backbone interact. energy: -1.862
local terms energy: -240.114809
where:
bonds (distance) C4'-P energy: -49.851
bonds (distance) P-C4' energy: -47.761
flat angles C4'-P-C4' energy: -44.644
flat angles P-C4'-P energy: -33.016
tors. eta vs tors. theta energy: -64.843
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: 6, replica: 1
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -817.395371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.395371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.888512 (E_RNA)
where:
Base-Base interactions energy: -563.313
where: short stacking energy: -236.958
Base-Backbone interact. energy: -0.397
local terms energy: -254.177980
where:
bonds (distance) C4'-P energy: -48.536
bonds (distance) P-C4' energy: -47.919
flat angles C4'-P-C4' energy: -48.727
flat angles P-C4'-P energy: -35.773
tors. eta vs tors. theta energy: -73.223
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -790.762598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.762598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.289890 (E_RNA)
where:
Base-Base interactions energy: -547.891
where: short stacking energy: -216.843
Base-Backbone interact. energy: 0.709
local terms energy: -244.108016
where:
bonds (distance) C4'-P energy: -48.032
bonds (distance) P-C4' energy: -44.001
flat angles C4'-P-C4' energy: -50.088
flat angles P-C4'-P energy: -37.445
tors. eta vs tors. theta energy: -64.542
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: 8, replica: 8
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -790.335931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.335931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.057895 (E_RNA)
where:
Base-Base interactions energy: -561.764
where: short stacking energy: -247.084
Base-Backbone interact. energy: -0.250
local terms energy: -229.044023
where:
bonds (distance) C4'-P energy: -39.417
bonds (distance) P-C4' energy: -49.574
flat angles C4'-P-C4' energy: -47.591
flat angles P-C4'-P energy: -26.303
tors. eta vs tors. theta energy: -66.160
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -731.206050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.206050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.525804 (E_RNA)
where:
Base-Base interactions energy: -513.683
where: short stacking energy: -203.885
Base-Backbone interact. energy: -0.308
local terms energy: -218.535143
where:
bonds (distance) C4'-P energy: -41.684
bonds (distance) P-C4' energy: -55.428
flat angles C4'-P-C4' energy: -45.293
flat angles P-C4'-P energy: -26.108
tors. eta vs tors. theta energy: -50.022
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: 10, replica: 7
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -688.611822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.611822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.143993 (E_RNA)
where:
Base-Base interactions energy: -517.828
where: short stacking energy: -203.793
Base-Backbone interact. energy: 1.290
local terms energy: -172.606197
where:
bonds (distance) C4'-P energy: -33.286
bonds (distance) P-C4' energy: -35.354
flat angles C4'-P-C4' energy: -36.714
flat angles P-C4'-P energy: -18.783
tors. eta vs tors. theta energy: -48.470
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: 1, replica: 5
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -921.292608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.292608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.700518 (E_RNA)
where:
Base-Base interactions energy: -647.631
where: short stacking energy: -277.633
Base-Backbone interact. energy: -0.008
local terms energy: -274.061880
where:
bonds (distance) C4'-P energy: -49.035
bonds (distance) P-C4' energy: -49.740
flat angles C4'-P-C4' energy: -57.383
flat angles P-C4'-P energy: -35.383
tors. eta vs tors. theta energy: -82.520
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: 10
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -921.093388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.093388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.670394 (E_RNA)
where:
Base-Base interactions energy: -646.784
where: short stacking energy: -276.512
Base-Backbone interact. energy: -2.112
local terms energy: -272.773643
where:
bonds (distance) C4'-P energy: -49.276
bonds (distance) P-C4' energy: -50.099
flat angles C4'-P-C4' energy: -55.181
flat angles P-C4'-P energy: -38.731
tors. eta vs tors. theta energy: -79.486
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -902.122696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.122696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.728443 (E_RNA)
where:
Base-Base interactions energy: -637.894
where: short stacking energy: -276.253
Base-Backbone interact. energy: 1.378
local terms energy: -266.211550
where:
bonds (distance) C4'-P energy: -44.931
bonds (distance) P-C4' energy: -51.442
flat angles C4'-P-C4' energy: -57.027
flat angles P-C4'-P energy: -34.620
tors. eta vs tors. theta energy: -78.191
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: 4, replica: 6
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -878.280376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.280376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.119928 (E_RNA)
where:
Base-Base interactions energy: -619.814
where: short stacking energy: -272.605
Base-Backbone interact. energy: -1.556
local terms energy: -257.750068
where:
bonds (distance) C4'-P energy: -48.354
bonds (distance) P-C4' energy: -49.141
flat angles C4'-P-C4' energy: -56.079
flat angles P-C4'-P energy: -32.985
tors. eta vs tors. theta energy: -71.192
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: 5, replica: 2
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -828.754909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.754909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.277521 (E_RNA)
where:
Base-Base interactions energy: -596.378
where: short stacking energy: -239.890
Base-Backbone interact. energy: -0.750
local terms energy: -232.150185
where:
bonds (distance) C4'-P energy: -44.248
bonds (distance) P-C4' energy: -43.235
flat angles C4'-P-C4' energy: -48.299
flat angles P-C4'-P energy: -31.127
tors. eta vs tors. theta energy: -65.243
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: 195
Temperature: 1.150000
Total energy: -833.620209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.620209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.609120 (E_RNA)
where:
Base-Base interactions energy: -595.683
where: short stacking energy: -246.643
Base-Backbone interact. energy: 0.192
local terms energy: -239.118174
where:
bonds (distance) C4'-P energy: -39.587
bonds (distance) P-C4' energy: -50.703
flat angles C4'-P-C4' energy: -43.099
flat angles P-C4'-P energy: -37.878
tors. eta vs tors. theta energy: -67.852
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: 7, replica: 3
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -784.018070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.018070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.408542 (E_RNA)
where:
Base-Base interactions energy: -563.345
where: short stacking energy: -225.259
Base-Backbone interact. energy: -0.439
local terms energy: -220.624032
where:
bonds (distance) C4'-P energy: -39.610
bonds (distance) P-C4' energy: -42.341
flat angles C4'-P-C4' energy: -46.214
flat angles P-C4'-P energy: -26.372
tors. eta vs tors. theta energy: -66.087
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: 8, replica: 8
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -747.227754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.227754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.571295 (E_RNA)
where:
Base-Base interactions energy: -536.315
where: short stacking energy: -216.012
Base-Backbone interact. energy: 0.140
local terms energy: -211.396692
where:
bonds (distance) C4'-P energy: -36.951
bonds (distance) P-C4' energy: -42.549
flat angles C4'-P-C4' energy: -39.694
flat angles P-C4'-P energy: -30.311
tors. eta vs tors. theta energy: -61.893
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -722.133349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.133349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.596224 (E_RNA)
where:
Base-Base interactions energy: -491.738
where: short stacking energy: -194.174
Base-Backbone interact. energy: -0.577
local terms energy: -230.281512
where:
bonds (distance) C4'-P energy: -37.294
bonds (distance) P-C4' energy: -50.287
flat angles C4'-P-C4' energy: -50.582
flat angles P-C4'-P energy: -31.334
tors. eta vs tors. theta energy: -60.784
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -666.506659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.506659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.037715 (E_RNA)
where:
Base-Base interactions energy: -463.688
where: short stacking energy: -181.583
Base-Backbone interact. energy: -0.043
local terms energy: -203.307476
where:
bonds (distance) C4'-P energy: -47.858
bonds (distance) P-C4' energy: -51.064
flat angles C4'-P-C4' energy: -39.066
flat angles P-C4'-P energy: -21.135
tors. eta vs tors. theta energy: -44.184
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: 1, replica: 5
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -913.415990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.415990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.151499 (E_RNA)
where:
Base-Base interactions energy: -649.920
where: short stacking energy: -276.701
Base-Backbone interact. energy: -1.639
local terms energy: -262.592792
where:
bonds (distance) C4'-P energy: -42.405
bonds (distance) P-C4' energy: -47.508
flat angles C4'-P-C4' energy: -57.532
flat angles P-C4'-P energy: -36.039
tors. eta vs tors. theta energy: -79.108
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: 10
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -899.806948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.806948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.039823 (E_RNA)
where:
Base-Base interactions energy: -637.560
where: short stacking energy: -267.136
Base-Backbone interact. energy: 0.486
local terms energy: -262.965755
where:
bonds (distance) C4'-P energy: -37.835
bonds (distance) P-C4' energy: -53.406
flat angles C4'-P-C4' energy: -61.249
flat angles P-C4'-P energy: -36.727
tors. eta vs tors. theta energy: -73.750
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -891.693508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.693508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.391356 (E_RNA)
where:
Base-Base interactions energy: -619.187
where: short stacking energy: -243.609
Base-Backbone interact. energy: -1.482
local terms energy: -271.722087
where:
bonds (distance) C4'-P energy: -48.553
bonds (distance) P-C4' energy: -56.930
flat angles C4'-P-C4' energy: -58.176
flat angles P-C4'-P energy: -38.814
tors. eta vs tors. theta energy: -69.249
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: 4, replica: 9
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -873.486236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.486236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.612755 (E_RNA)
where:
Base-Base interactions energy: -629.277
where: short stacking energy: -250.396
Base-Backbone interact. energy: -0.138
local terms energy: -244.198606
where:
bonds (distance) C4'-P energy: -40.609
bonds (distance) P-C4' energy: -38.679
flat angles C4'-P-C4' energy: -52.021
flat angles P-C4'-P energy: -37.708
tors. eta vs tors. theta energy: -75.182
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -838.952629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.952629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.566995 (E_RNA)
where:
Base-Base interactions energy: -603.416
where: short stacking energy: -247.531
Base-Backbone interact. energy: 0.154
local terms energy: -236.305684
where:
bonds (distance) C4'-P energy: -42.450
bonds (distance) P-C4' energy: -42.984
flat angles C4'-P-C4' energy: -53.989
flat angles P-C4'-P energy: -30.887
tors. eta vs tors. theta energy: -65.997
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: 6, replica: 1
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -795.722625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.722625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.776518 (E_RNA)
where:
Base-Base interactions energy: -565.181
where: short stacking energy: -229.778
Base-Backbone interact. energy: -0.770
local terms energy: -233.825388
where:
bonds (distance) C4'-P energy: -42.685
bonds (distance) P-C4' energy: -42.065
flat angles C4'-P-C4' energy: -52.931
flat angles P-C4'-P energy: -29.694
tors. eta vs tors. theta energy: -66.450
Dist. restrs. and SS energy: 4.054 (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: 3
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -788.679906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.679906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.863501 (E_RNA)
where:
Base-Base interactions energy: -567.418
where: short stacking energy: -229.884
Base-Backbone interact. energy: -0.374
local terms energy: -222.071649
where:
bonds (distance) C4'-P energy: -41.024
bonds (distance) P-C4' energy: -34.097
flat angles C4'-P-C4' energy: -42.548
flat angles P-C4'-P energy: -42.252
tors. eta vs tors. theta energy: -62.151
Dist. restrs. and SS energy: 1.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -737.843367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.843367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.818872 (E_RNA)
where:
Base-Base interactions energy: -514.735
where: short stacking energy: -194.924
Base-Backbone interact. energy: -0.923
local terms energy: -225.160980
where:
bonds (distance) C4'-P energy: -50.890
bonds (distance) P-C4' energy: -42.066
flat angles C4'-P-C4' energy: -46.677
flat angles P-C4'-P energy: -27.799
tors. eta vs tors. theta energy: -57.730
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: 9, replica: 4
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -758.599569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.599569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.916168 (E_RNA)
where:
Base-Base interactions energy: -537.417
where: short stacking energy: -210.850
Base-Backbone interact. energy: 0.409
local terms energy: -222.908347
where:
bonds (distance) C4'-P energy: -32.255
bonds (distance) P-C4' energy: -43.779
flat angles C4'-P-C4' energy: -56.659
flat angles P-C4'-P energy: -29.434
tors. eta vs tors. theta energy: -60.780
Dist. restrs. and SS energy: 1.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -675.523378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.523378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.424191 (E_RNA)
where:
Base-Base interactions energy: -471.669
where: short stacking energy: -182.826
Base-Backbone interact. energy: -1.668
local terms energy: -204.086962
where:
bonds (distance) C4'-P energy: -38.454
bonds (distance) P-C4' energy: -47.574
flat angles C4'-P-C4' energy: -41.182
flat angles P-C4'-P energy: -37.686
tors. eta vs tors. theta energy: -39.191
Dist. restrs. and SS energy: 1.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -922.594695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.594695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.092610 (E_RNA)
where:
Base-Base interactions energy: -643.420
where: short stacking energy: -265.864
Base-Backbone interact. energy: -2.441
local terms energy: -277.231021
where:
bonds (distance) C4'-P energy: -43.673
bonds (distance) P-C4' energy: -53.437
flat angles C4'-P-C4' energy: -59.146
flat angles P-C4'-P energy: -42.141
tors. eta vs tors. theta energy: -78.835
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: 6
=====================================
Write number: 197
Temperature: 0.950000
Total energy: -919.371160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.371160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.303549 (E_RNA)
where:
Base-Base interactions energy: -645.285
where: short stacking energy: -276.601
Base-Backbone interact. energy: -0.537
local terms energy: -274.481776
where:
bonds (distance) C4'-P energy: -49.547
bonds (distance) P-C4' energy: -53.786
flat angles C4'-P-C4' energy: -53.997
flat angles P-C4'-P energy: -36.083
tors. eta vs tors. theta energy: -81.069
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: 10
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -902.038346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.038346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.636118 (E_RNA)
where:
Base-Base interactions energy: -633.177
where: short stacking energy: -252.293
Base-Backbone interact. energy: -0.010
local terms energy: -269.448468
where:
bonds (distance) C4'-P energy: -53.197
bonds (distance) P-C4' energy: -51.155
flat angles C4'-P-C4' energy: -54.908
flat angles P-C4'-P energy: -40.904
tors. eta vs tors. theta energy: -69.285
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: 4, replica: 9
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -876.605429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.605429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.998073 (E_RNA)
where:
Base-Base interactions energy: -617.041
where: short stacking energy: -249.932
Base-Backbone interact. energy: -2.616
local terms energy: -257.341348
where:
bonds (distance) C4'-P energy: -45.731
bonds (distance) P-C4' energy: -48.895
flat angles C4'-P-C4' energy: -55.264
flat angles P-C4'-P energy: -34.997
tors. eta vs tors. theta energy: -72.454
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -831.011957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.011957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.408539 (E_RNA)
where:
Base-Base interactions energy: -604.648
where: short stacking energy: -252.815
Base-Backbone interact. energy: -0.682
local terms energy: -226.078170
where:
bonds (distance) C4'-P energy: -42.088
bonds (distance) P-C4' energy: -42.351
flat angles C4'-P-C4' energy: -39.361
flat angles P-C4'-P energy: -29.217
tors. eta vs tors. theta energy: -73.061
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: 6, replica: 3
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -812.774726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.774726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.002878 (E_RNA)
where:
Base-Base interactions energy: -563.459
where: short stacking energy: -226.811
Base-Backbone interact. energy: 0.028
local terms energy: -250.571847
where:
bonds (distance) C4'-P energy: -41.425
bonds (distance) P-C4' energy: -53.573
flat angles C4'-P-C4' energy: -55.349
flat angles P-C4'-P energy: -38.467
tors. eta vs tors. theta energy: -61.758
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: 7, replica: 1
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -751.820730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.820730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.469764 (E_RNA)
where:
Base-Base interactions energy: -554.589
where: short stacking energy: -223.107
Base-Backbone interact. energy: -0.716
local terms energy: -197.164916
where:
bonds (distance) C4'-P energy: -31.757
bonds (distance) P-C4' energy: -46.667
flat angles C4'-P-C4' energy: -37.533
flat angles P-C4'-P energy: -18.547
tors. eta vs tors. theta energy: -62.662
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -741.638889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.638889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.231078 (E_RNA)
where:
Base-Base interactions energy: -513.578
where: short stacking energy: -204.473
Base-Backbone interact. energy: 0.511
local terms energy: -229.163859
where:
bonds (distance) C4'-P energy: -40.691
bonds (distance) P-C4' energy: -52.795
flat angles C4'-P-C4' energy: -45.044
flat angles P-C4'-P energy: -33.907
tors. eta vs tors. theta energy: -56.727
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: 9, replica: 8
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -753.061117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.061117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.593451 (E_RNA)
where:
Base-Base interactions energy: -536.294
where: short stacking energy: -227.872
Base-Backbone interact. energy: -0.799
local terms energy: -217.499536
where:
bonds (distance) C4'-P energy: -34.547
bonds (distance) P-C4' energy: -48.110
flat angles C4'-P-C4' energy: -48.137
flat angles P-C4'-P energy: -29.833
tors. eta vs tors. theta energy: -56.873
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: 10, replica: 7
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -669.007057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.007057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.482391 (E_RNA)
where:
Base-Base interactions energy: -457.651
where: short stacking energy: -182.007
Base-Backbone interact. energy: -0.682
local terms energy: -212.149307
where:
bonds (distance) C4'-P energy: -38.402
bonds (distance) P-C4' energy: -44.713
flat angles C4'-P-C4' energy: -49.400
flat angles P-C4'-P energy: -31.401
tors. eta vs tors. theta energy: -48.232
Dist. restrs. and SS energy: 1.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -930.358280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.358280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.204363 (E_RNA)
where:
Base-Base interactions energy: -652.452
where: short stacking energy: -278.435
Base-Backbone interact. energy: -0.677
local terms energy: -278.074694
where:
bonds (distance) C4'-P energy: -60.402
bonds (distance) P-C4' energy: -44.267
flat angles C4'-P-C4' energy: -59.213
flat angles P-C4'-P energy: -37.864
tors. eta vs tors. theta energy: -76.328
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -906.882858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.882858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.117650 (E_RNA)
where:
Base-Base interactions energy: -633.433
where: short stacking energy: -269.522
Base-Backbone interact. energy: -1.128
local terms energy: -273.556706
where:
bonds (distance) C4'-P energy: -48.586
bonds (distance) P-C4' energy: -54.431
flat angles C4'-P-C4' energy: -50.321
flat angles P-C4'-P energy: -40.292
tors. eta vs tors. theta energy: -79.926
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: 3, replica: 9
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -904.911877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.911877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.552189 (E_RNA)
where:
Base-Base interactions energy: -630.074
where: short stacking energy: -264.501
Base-Backbone interact. energy: -0.320
local terms energy: -275.158581
where:
bonds (distance) C4'-P energy: -49.886
bonds (distance) P-C4' energy: -48.398
flat angles C4'-P-C4' energy: -59.573
flat angles P-C4'-P energy: -42.132
tors. eta vs tors. theta energy: -75.169
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: 4, replica: 10
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -878.330230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.330230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.331510 (E_RNA)
where:
Base-Base interactions energy: -618.584
where: short stacking energy: -249.999
Base-Backbone interact. energy: -0.997
local terms energy: -259.750173
where:
bonds (distance) C4'-P energy: -43.509
bonds (distance) P-C4' energy: -54.854
flat angles C4'-P-C4' energy: -60.287
flat angles P-C4'-P energy: -32.185
tors. eta vs tors. theta energy: -68.915
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: 5, replica: 3
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -838.667640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.667640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.771111 (E_RNA)
where:
Base-Base interactions energy: -584.443
where: short stacking energy: -231.639
Base-Backbone interact. energy: 0.738
local terms energy: -256.066103
where:
bonds (distance) C4'-P energy: -49.460
bonds (distance) P-C4' energy: -55.644
flat angles C4'-P-C4' energy: -49.732
flat angles P-C4'-P energy: -34.605
tors. eta vs tors. theta energy: -66.625
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: 2
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -837.956829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.956829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.594408 (E_RNA)
where:
Base-Base interactions energy: -593.951
where: short stacking energy: -238.841
Base-Backbone interact. energy: -0.765
local terms energy: -243.877581
where:
bonds (distance) C4'-P energy: -46.758
bonds (distance) P-C4' energy: -47.763
flat angles C4'-P-C4' energy: -48.260
flat angles P-C4'-P energy: -36.967
tors. eta vs tors. theta energy: -64.129
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: 7, replica: 1
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -776.273101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.273101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.130648 (E_RNA)
where:
Base-Base interactions energy: -528.775
where: short stacking energy: -215.997
Base-Backbone interact. energy: -0.574
local terms energy: -247.781290
where:
bonds (distance) C4'-P energy: -48.154
bonds (distance) P-C4' energy: -47.843
flat angles C4'-P-C4' energy: -50.905
flat angles P-C4'-P energy: -33.575
tors. eta vs tors. theta energy: -67.305
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: 8, replica: 4
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -741.533952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.533952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.654661 (E_RNA)
where:
Base-Base interactions energy: -531.847
where: short stacking energy: -226.301
Base-Backbone interact. energy: 0.153
local terms energy: -210.960920
where:
bonds (distance) C4'-P energy: -31.601
bonds (distance) P-C4' energy: -36.851
flat angles C4'-P-C4' energy: -47.900
flat angles P-C4'-P energy: -32.229
tors. eta vs tors. theta energy: -62.380
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: 9, replica: 8
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -738.723574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.723574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.173716 (E_RNA)
where:
Base-Base interactions energy: -512.690
where: short stacking energy: -202.315
Base-Backbone interact. energy: 0.218
local terms energy: -228.701302
where:
bonds (distance) C4'-P energy: -51.240
bonds (distance) P-C4' energy: -36.591
flat angles C4'-P-C4' energy: -47.036
flat angles P-C4'-P energy: -32.145
tors. eta vs tors. theta energy: -61.689
Dist. restrs. and SS energy: 2.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -674.350409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.350409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.400924 (E_RNA)
where:
Base-Base interactions energy: -476.087
where: short stacking energy: -190.526
Base-Backbone interact. energy: -0.742
local terms energy: -198.572158
where:
bonds (distance) C4'-P energy: -38.676
bonds (distance) P-C4' energy: -39.098
flat angles C4'-P-C4' energy: -36.920
flat angles P-C4'-P energy: -28.692
tors. eta vs tors. theta energy: -55.186
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: 1, replica: 6
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -925.579092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.579092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.074750 (E_RNA)
where:
Base-Base interactions energy: -653.955
where: short stacking energy: -269.640
Base-Backbone interact. energy: -1.432
local terms energy: -271.688118
where:
bonds (distance) C4'-P energy: -44.198
bonds (distance) P-C4' energy: -55.547
flat angles C4'-P-C4' energy: -55.431
flat angles P-C4'-P energy: -32.530
tors. eta vs tors. theta energy: -83.982
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: 2, replica: 9
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -908.953294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.953294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.305577 (E_RNA)
where:
Base-Base interactions energy: -641.296
where: short stacking energy: -271.600
Base-Backbone interact. energy: -1.216
local terms energy: -266.792964
where:
bonds (distance) C4'-P energy: -47.110
bonds (distance) P-C4' energy: -44.856
flat angles C4'-P-C4' energy: -54.072
flat angles P-C4'-P energy: -44.944
tors. eta vs tors. theta energy: -75.811
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: 5
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -909.559487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.559487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.287200 (E_RNA)
where:
Base-Base interactions energy: -629.055
where: short stacking energy: -267.571
Base-Backbone interact. energy: -0.563
local terms energy: -280.669125
where:
bonds (distance) C4'-P energy: -49.530
bonds (distance) P-C4' energy: -47.016
flat angles C4'-P-C4' energy: -62.085
flat angles P-C4'-P energy: -40.812
tors. eta vs tors. theta energy: -81.225
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: 4, replica: 10
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -872.314164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.314164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.881763 (E_RNA)
where:
Base-Base interactions energy: -620.625
where: short stacking energy: -258.889
Base-Backbone interact. energy: -0.170
local terms energy: -252.087031
where:
bonds (distance) C4'-P energy: -41.597
bonds (distance) P-C4' energy: -47.517
flat angles C4'-P-C4' energy: -52.798
flat angles P-C4'-P energy: -39.418
tors. eta vs tors. theta energy: -70.757
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: 3
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -844.926734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.926734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.370736 (E_RNA)
where:
Base-Base interactions energy: -595.016
where: short stacking energy: -238.089
Base-Backbone interact. energy: -0.616
local terms energy: -249.739453
where:
bonds (distance) C4'-P energy: -51.804
bonds (distance) P-C4' energy: -41.334
flat angles C4'-P-C4' energy: -51.899
flat angles P-C4'-P energy: -40.600
tors. eta vs tors. theta energy: -64.102
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -778.266616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.266616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.809782 (E_RNA)
where:
Base-Base interactions energy: -542.087
where: short stacking energy: -233.063
Base-Backbone interact. energy: -0.981
local terms energy: -236.741303
where:
bonds (distance) C4'-P energy: -47.675
bonds (distance) P-C4' energy: -45.694
flat angles C4'-P-C4' energy: -49.736
flat angles P-C4'-P energy: -29.269
tors. eta vs tors. theta energy: -64.367
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: 7, replica: 2
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -796.453556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.453556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.160803 (E_RNA)
where:
Base-Base interactions energy: -561.732
where: short stacking energy: -220.018
Base-Backbone interact. energy: -0.642
local terms energy: -234.786748
where:
bonds (distance) C4'-P energy: -38.413
bonds (distance) P-C4' energy: -39.024
flat angles C4'-P-C4' energy: -57.088
flat angles P-C4'-P energy: -38.425
tors. eta vs tors. theta energy: -61.836
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -779.418129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.418129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.324214 (E_RNA)
where:
Base-Base interactions energy: -549.803
where: short stacking energy: -217.747
Base-Backbone interact. energy: 1.061
local terms energy: -231.582330
where:
bonds (distance) C4'-P energy: -27.280
bonds (distance) P-C4' energy: -50.749
flat angles C4'-P-C4' energy: -52.124
flat angles P-C4'-P energy: -40.518
tors. eta vs tors. theta energy: -60.912
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -716.953559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.953559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.416903 (E_RNA)
where:
Base-Base interactions energy: -494.731
where: short stacking energy: -198.305
Base-Backbone interact. energy: -1.187
local terms energy: -222.498750
where:
bonds (distance) C4'-P energy: -37.705
bonds (distance) P-C4' energy: -51.176
flat angles C4'-P-C4' energy: -49.544
flat angles P-C4'-P energy: -31.408
tors. eta vs tors. theta energy: -52.666
Dist. restrs. and SS energy: 1.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -661.468902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.468902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.332567 (E_RNA)
where:
Base-Base interactions energy: -448.653
where: short stacking energy: -193.673
Base-Backbone interact. energy: -0.504
local terms energy: -214.175500
where:
bonds (distance) C4'-P energy: -51.208
bonds (distance) P-C4' energy: -45.525
flat angles C4'-P-C4' energy: -43.456
flat angles P-C4'-P energy: -29.152
tors. eta vs tors. theta energy: -44.835
Dist. restrs. and SS energy: 1.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -938.783421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.783421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.963781 (E_RNA)
where:
Base-Base interactions energy: -660.193
where: short stacking energy: -274.281
Base-Backbone interact. energy: -0.125
local terms energy: -278.645568
where:
bonds (distance) C4'-P energy: -53.713
bonds (distance) P-C4' energy: -52.360
flat angles C4'-P-C4' energy: -54.932
flat angles P-C4'-P energy: -40.467
tors. eta vs tors. theta energy: -77.173
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: 6
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -909.103791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.103791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.631251 (E_RNA)
where:
Base-Base interactions energy: -634.494
where: short stacking energy: -266.317
Base-Backbone interact. energy: -1.468
local terms energy: -273.669261
where:
bonds (distance) C4'-P energy: -51.984
bonds (distance) P-C4' energy: -53.936
flat angles C4'-P-C4' energy: -52.440
flat angles P-C4'-P energy: -34.973
tors. eta vs tors. theta energy: -80.337
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: 5
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -889.557654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.557654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.162307 (E_RNA)
where:
Base-Base interactions energy: -630.803
where: short stacking energy: -256.749
Base-Backbone interact. energy: -1.028
local terms energy: -258.331454
where:
bonds (distance) C4'-P energy: -50.921
bonds (distance) P-C4' energy: -44.839
flat angles C4'-P-C4' energy: -53.733
flat angles P-C4'-P energy: -34.407
tors. eta vs tors. theta energy: -74.431
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: 4, replica: 10
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -883.189129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.189129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.352666 (E_RNA)
where:
Base-Base interactions energy: -629.017
where: short stacking energy: -235.769
Base-Backbone interact. energy: -0.520
local terms energy: -254.816110
where:
bonds (distance) C4'-P energy: -48.851
bonds (distance) P-C4' energy: -44.693
flat angles C4'-P-C4' energy: -57.317
flat angles P-C4'-P energy: -32.718
tors. eta vs tors. theta energy: -71.236
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: 5, replica: 3
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -841.645480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.645480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.002887 (E_RNA)
where:
Base-Base interactions energy: -604.265
where: short stacking energy: -251.843
Base-Backbone interact. energy: -0.358
local terms energy: -238.379736
where:
bonds (distance) C4'-P energy: -41.719
bonds (distance) P-C4' energy: -46.185
flat angles C4'-P-C4' energy: -53.484
flat angles P-C4'-P energy: -29.110
tors. eta vs tors. theta energy: -67.882
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: 6, replica: 1
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -778.463782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.463782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.650897 (E_RNA)
where:
Base-Base interactions energy: -545.341
where: short stacking energy: -238.949
Base-Backbone interact. energy: -0.321
local terms energy: -233.988362
where:
bonds (distance) C4'-P energy: -42.354
bonds (distance) P-C4' energy: -43.632
flat angles C4'-P-C4' energy: -53.909
flat angles P-C4'-P energy: -36.257
tors. eta vs tors. theta energy: -57.837
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: 7, replica: 2
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -778.856282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.856282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.408677 (E_RNA)
where:
Base-Base interactions energy: -554.763
where: short stacking energy: -210.948
Base-Backbone interact. energy: -1.519
local terms energy: -224.126311
where:
bonds (distance) C4'-P energy: -33.662
bonds (distance) P-C4' energy: -42.456
flat angles C4'-P-C4' energy: -47.122
flat angles P-C4'-P energy: -37.869
tors. eta vs tors. theta energy: -63.018
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: 8, replica: 4
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -718.290277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.290277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.435081 (E_RNA)
where:
Base-Base interactions energy: -510.129
where: short stacking energy: -201.207
Base-Backbone interact. energy: 1.108
local terms energy: -210.414210
where:
bonds (distance) C4'-P energy: -47.201
bonds (distance) P-C4' energy: -44.331
flat angles C4'-P-C4' energy: -45.964
flat angles P-C4'-P energy: -22.628
tors. eta vs tors. theta energy: -50.289
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: 7
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -690.105630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.105630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.837941 (E_RNA)
where:
Base-Base interactions energy: -473.226
where: short stacking energy: -191.617
Base-Backbone interact. energy: -0.287
local terms energy: -221.324394
where:
bonds (distance) C4'-P energy: -54.369
bonds (distance) P-C4' energy: -45.936
flat angles C4'-P-C4' energy: -47.356
flat angles P-C4'-P energy: -15.558
tors. eta vs tors. theta energy: -58.106
Dist. restrs. and SS energy: 4.732 (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: 8
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -697.057609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.057609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.183032 (E_RNA)
where:
Base-Base interactions energy: -482.149
where: short stacking energy: -187.130
Base-Backbone interact. energy: 1.481
local terms energy: -218.515253
where:
bonds (distance) C4'-P energy: -50.387
bonds (distance) P-C4' energy: -40.560
flat angles C4'-P-C4' energy: -42.960
flat angles P-C4'-P energy: -35.705
tors. eta vs tors. theta energy: -48.904
Dist. restrs. and SS energy: 2.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -928.663670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.663670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.146783 (E_RNA)
where:
Base-Base interactions energy: -643.159
where: short stacking energy: -259.008
Base-Backbone interact. energy: -0.107
local terms energy: -285.881761
where:
bonds (distance) C4'-P energy: -52.203
bonds (distance) P-C4' energy: -53.811
flat angles C4'-P-C4' energy: -62.946
flat angles P-C4'-P energy: -47.595
tors. eta vs tors. theta energy: -69.327
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -911.988183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.988183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.909238 (E_RNA)
where:
Base-Base interactions energy: -635.908
where: short stacking energy: -268.983
Base-Backbone interact. energy: -1.527
local terms energy: -275.473978
where:
bonds (distance) C4'-P energy: -45.519
bonds (distance) P-C4' energy: -50.980
flat angles C4'-P-C4' energy: -56.029
flat angles P-C4'-P energy: -43.844
tors. eta vs tors. theta energy: -79.103
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: 3, replica: 5
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -885.248211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.248211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.549812 (E_RNA)
where:
Base-Base interactions energy: -619.383
where: short stacking energy: -232.353
Base-Backbone interact. energy: -0.404
local terms energy: -266.762865
where:
bonds (distance) C4'-P energy: -48.174
bonds (distance) P-C4' energy: -53.058
flat angles C4'-P-C4' energy: -57.534
flat angles P-C4'-P energy: -34.783
tors. eta vs tors. theta energy: -73.213
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: 3
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -860.436824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.436824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.745517 (E_RNA)
where:
Base-Base interactions energy: -604.963
where: short stacking energy: -247.730
Base-Backbone interact. energy: -1.605
local terms energy: -255.177278
where:
bonds (distance) C4'-P energy: -43.472
bonds (distance) P-C4' energy: -41.951
flat angles C4'-P-C4' energy: -60.239
flat angles P-C4'-P energy: -34.969
tors. eta vs tors. theta energy: -74.547
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: 10
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -848.165758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.165758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.664426 (E_RNA)
where:
Base-Base interactions energy: -583.803
where: short stacking energy: -241.777
Base-Backbone interact. energy: -0.309
local terms energy: -264.551827
where:
bonds (distance) C4'-P energy: -52.815
bonds (distance) P-C4' energy: -48.812
flat angles C4'-P-C4' energy: -55.414
flat angles P-C4'-P energy: -35.630
tors. eta vs tors. theta energy: -71.882
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: 6, replica: 2
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -845.596522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.596522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.535428 (E_RNA)
where:
Base-Base interactions energy: -611.034
where: short stacking energy: -266.384
Base-Backbone interact. energy: 0.359
local terms energy: -235.860146
where:
bonds (distance) C4'-P energy: -47.468
bonds (distance) P-C4' energy: -36.451
flat angles C4'-P-C4' energy: -41.157
flat angles P-C4'-P energy: -37.352
tors. eta vs tors. theta energy: -73.432
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -765.390507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.390507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.484117 (E_RNA)
where:
Base-Base interactions energy: -538.150
where: short stacking energy: -229.128
Base-Backbone interact. energy: -0.253
local terms energy: -227.082094
where:
bonds (distance) C4'-P energy: -39.355
bonds (distance) P-C4' energy: -52.586
flat angles C4'-P-C4' energy: -47.440
flat angles P-C4'-P energy: -30.647
tors. eta vs tors. theta energy: -57.053
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -740.200347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.200347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.561651 (E_RNA)
where:
Base-Base interactions energy: -529.837
where: short stacking energy: -211.936
Base-Backbone interact. energy: -1.239
local terms energy: -209.486288
where:
bonds (distance) C4'-P energy: -42.551
bonds (distance) P-C4' energy: -43.775
flat angles C4'-P-C4' energy: -36.611
flat angles P-C4'-P energy: -30.899
tors. eta vs tors. theta energy: -55.651
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -669.486464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.486464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.659922 (E_RNA)
where:
Base-Base interactions energy: -495.362
where: short stacking energy: -186.199
Base-Backbone interact. energy: 0.445
local terms energy: -175.742891
where:
bonds (distance) C4'-P energy: -30.968
bonds (distance) P-C4' energy: -38.355
flat angles C4'-P-C4' energy: -37.491
flat angles P-C4'-P energy: -27.876
tors. eta vs tors. theta energy: -41.052
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: 8
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -702.538375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.538375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.390925 (E_RNA)
where:
Base-Base interactions energy: -488.891
where: short stacking energy: -213.748
Base-Backbone interact. energy: -1.287
local terms energy: -214.212818
where:
bonds (distance) C4'-P energy: -41.991
bonds (distance) P-C4' energy: -45.524
flat angles C4'-P-C4' energy: -36.656
flat angles P-C4'-P energy: -30.537
tors. eta vs tors. theta energy: -59.505
Dist. restrs. and SS energy: 1.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -920.543202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.543202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.566801 (E_RNA)
where:
Base-Base interactions energy: -635.756
where: short stacking energy: -279.448
Base-Backbone interact. energy: -1.613
local terms energy: -284.197192
where:
bonds (distance) C4'-P energy: -54.590
bonds (distance) P-C4' energy: -52.033
flat angles C4'-P-C4' energy: -58.059
flat angles P-C4'-P energy: -43.372
tors. eta vs tors. theta energy: -76.144
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: 2, replica: 9
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -911.838723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.838723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.126027 (E_RNA)
where:
Base-Base interactions energy: -654.783
where: short stacking energy: -258.357
Base-Backbone interact. energy: -0.033
local terms energy: -257.309926
where:
bonds (distance) C4'-P energy: -42.475
bonds (distance) P-C4' energy: -51.815
flat angles C4'-P-C4' energy: -54.771
flat angles P-C4'-P energy: -32.894
tors. eta vs tors. theta energy: -75.355
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -900.681141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.681141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.181538 (E_RNA)
where:
Base-Base interactions energy: -639.114
where: short stacking energy: -264.693
Base-Backbone interact. energy: 0.844
local terms energy: -262.911978
where:
bonds (distance) C4'-P energy: -40.108
bonds (distance) P-C4' energy: -62.232
flat angles C4'-P-C4' energy: -49.973
flat angles P-C4'-P energy: -35.140
tors. eta vs tors. theta energy: -75.459
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -852.098524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.098524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.893779 (E_RNA)
where:
Base-Base interactions energy: -601.174
where: short stacking energy: -254.926
Base-Backbone interact. energy: -1.504
local terms energy: -250.216189
where:
bonds (distance) C4'-P energy: -35.120
bonds (distance) P-C4' energy: -53.462
flat angles C4'-P-C4' energy: -54.184
flat angles P-C4'-P energy: -33.537
tors. eta vs tors. theta energy: -73.912
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: 10
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -854.736274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.736274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.919108 (E_RNA)
where:
Base-Base interactions energy: -605.874
where: short stacking energy: -242.962
Base-Backbone interact. energy: -1.275
local terms energy: -247.770399
where:
bonds (distance) C4'-P energy: -40.797
bonds (distance) P-C4' energy: -50.267
flat angles C4'-P-C4' energy: -48.103
flat angles P-C4'-P energy: -35.567
tors. eta vs tors. theta energy: -73.036
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -833.829351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.829351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.897291 (E_RNA)
where:
Base-Base interactions energy: -590.861
where: short stacking energy: -241.848
Base-Backbone interact. energy: -0.499
local terms energy: -243.537650
where:
bonds (distance) C4'-P energy: -39.467
bonds (distance) P-C4' energy: -49.498
flat angles C4'-P-C4' energy: -53.738
flat angles P-C4'-P energy: -29.009
tors. eta vs tors. theta energy: -71.825
Dist. restrs. and SS energy: 1.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 202
Temperature: 1.200000
Total energy: -742.480264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.480264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.444241 (E_RNA)
where:
Base-Base interactions energy: -526.454
where: short stacking energy: -197.576
Base-Backbone interact. energy: -0.358
local terms energy: -216.631621
where:
bonds (distance) C4'-P energy: -40.910
bonds (distance) P-C4' energy: -42.131
flat angles C4'-P-C4' energy: -53.253
flat angles P-C4'-P energy: -28.257
tors. eta vs tors. theta energy: -52.080
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: 8, replica: 1
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -757.769850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.769850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.611363 (E_RNA)
where:
Base-Base interactions energy: -546.114
where: short stacking energy: -227.809
Base-Backbone interact. energy: 0.016
local terms energy: -212.513648
where:
bonds (distance) C4'-P energy: -31.243
bonds (distance) P-C4' energy: -44.959
flat angles C4'-P-C4' energy: -47.477
flat angles P-C4'-P energy: -28.259
tors. eta vs tors. theta energy: -60.577
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: 9, replica: 8
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -708.192323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.192323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.297976 (E_RNA)
where:
Base-Base interactions energy: -468.726
where: short stacking energy: -195.481
Base-Backbone interact. energy: -1.282
local terms energy: -241.290134
where:
bonds (distance) C4'-P energy: -47.858
bonds (distance) P-C4' energy: -51.427
flat angles C4'-P-C4' energy: -54.303
flat angles P-C4'-P energy: -32.539
tors. eta vs tors. theta energy: -55.163
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: 10, replica: 7
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -637.864146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.864146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.038718 (E_RNA)
where:
Base-Base interactions energy: -451.250
where: short stacking energy: -180.004
Base-Backbone interact. energy: 0.471
local terms energy: -188.259807
where:
bonds (distance) C4'-P energy: -33.198
bonds (distance) P-C4' energy: -42.352
flat angles C4'-P-C4' energy: -45.614
flat angles P-C4'-P energy: -22.089
tors. eta vs tors. theta energy: -45.006
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: 1, replica: 6
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -934.353144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.353144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.740570 (E_RNA)
where:
Base-Base interactions energy: -653.838
where: short stacking energy: -286.853
Base-Backbone interact. energy: -0.298
local terms energy: -280.604863
where:
bonds (distance) C4'-P energy: -56.452
bonds (distance) P-C4' energy: -46.306
flat angles C4'-P-C4' energy: -55.731
flat angles P-C4'-P energy: -44.567
tors. eta vs tors. theta energy: -77.548
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 203
Temperature: 0.950000
Total energy: -919.410698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.410698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.736864 (E_RNA)
where:
Base-Base interactions energy: -632.666
where: short stacking energy: -258.884
Base-Backbone interact. energy: -0.511
local terms energy: -286.560247
where:
bonds (distance) C4'-P energy: -49.637
bonds (distance) P-C4' energy: -57.268
flat angles C4'-P-C4' energy: -59.080
flat angles P-C4'-P energy: -45.755
tors. eta vs tors. theta energy: -74.820
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: 5
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -898.625061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.625061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.432252 (E_RNA)
where:
Base-Base interactions energy: -620.674
where: short stacking energy: -255.256
Base-Backbone interact. energy: -0.868
local terms energy: -277.889542
where:
bonds (distance) C4'-P energy: -47.552
bonds (distance) P-C4' energy: -56.799
flat angles C4'-P-C4' energy: -51.957
flat angles P-C4'-P energy: -38.231
tors. eta vs tors. theta energy: -83.351
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: 4, replica: 3
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -863.737146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.737146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.145799 (E_RNA)
where:
Base-Base interactions energy: -599.188
where: short stacking energy: -265.222
Base-Backbone interact. energy: -0.017
local terms energy: -264.941597
where:
bonds (distance) C4'-P energy: -48.529
bonds (distance) P-C4' energy: -52.090
flat angles C4'-P-C4' energy: -55.830
flat angles P-C4'-P energy: -34.559
tors. eta vs tors. theta energy: -73.933
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: 5, replica: 10
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -839.348097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.348097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.014646 (E_RNA)
where:
Base-Base interactions energy: -581.136
where: short stacking energy: -226.035
Base-Backbone interact. energy: -0.132
local terms energy: -258.747046
where:
bonds (distance) C4'-P energy: -45.190
bonds (distance) P-C4' energy: -47.178
flat angles C4'-P-C4' energy: -60.824
flat angles P-C4'-P energy: -33.507
tors. eta vs tors. theta energy: -72.049
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: 2
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -813.456951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.456951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.187008 (E_RNA)
where:
Base-Base interactions energy: -588.095
where: short stacking energy: -225.273
Base-Backbone interact. energy: -0.345
local terms energy: -225.747197
where:
bonds (distance) C4'-P energy: -47.725
bonds (distance) P-C4' energy: -29.990
flat angles C4'-P-C4' energy: -45.641
flat angles P-C4'-P energy: -32.217
tors. eta vs tors. theta energy: -70.174
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: 7, replica: 4
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -756.491263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.491263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.377852 (E_RNA)
where:
Base-Base interactions energy: -523.722
where: short stacking energy: -221.562
Base-Backbone interact. energy: -0.359
local terms energy: -233.296462
where:
bonds (distance) C4'-P energy: -47.499
bonds (distance) P-C4' energy: -49.162
flat angles C4'-P-C4' energy: -51.501
flat angles P-C4'-P energy: -26.663
tors. eta vs tors. theta energy: -58.472
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: 203
Temperature: 1.250000
Total energy: -756.913752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.913752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.850445 (E_RNA)
where:
Base-Base interactions energy: -531.630
where: short stacking energy: -216.972
Base-Backbone interact. energy: -0.944
local terms energy: -225.276377
where:
bonds (distance) C4'-P energy: -39.671
bonds (distance) P-C4' energy: -41.940
flat angles C4'-P-C4' energy: -51.344
flat angles P-C4'-P energy: -36.187
tors. eta vs tors. theta energy: -56.134
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: 9, replica: 1
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -705.657710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.657710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.176541 (E_RNA)
where:
Base-Base interactions energy: -499.033
where: short stacking energy: -185.589
Base-Backbone interact. energy: 3.460
local terms energy: -212.603145
where:
bonds (distance) C4'-P energy: -43.833
bonds (distance) P-C4' energy: -43.003
flat angles C4'-P-C4' energy: -44.116
flat angles P-C4'-P energy: -34.245
tors. eta vs tors. theta energy: -47.406
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: 7
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -643.974025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.974025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.301630 (E_RNA)
where:
Base-Base interactions energy: -473.893
where: short stacking energy: -178.204
Base-Backbone interact. energy: -0.233
local terms energy: -171.175341
where:
bonds (distance) C4'-P energy: -29.379
bonds (distance) P-C4' energy: -37.171
flat angles C4'-P-C4' energy: -49.656
flat angles P-C4'-P energy: -20.648
tors. eta vs tors. theta energy: -34.322
Dist. restrs. and SS energy: 1.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -923.183632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.183632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.545973 (E_RNA)
where:
Base-Base interactions energy: -657.611
where: short stacking energy: -263.748
Base-Backbone interact. energy: -0.792
local terms energy: -265.142959
where:
bonds (distance) C4'-P energy: -51.245
bonds (distance) P-C4' energy: -51.048
flat angles C4'-P-C4' energy: -57.251
flat angles P-C4'-P energy: -31.092
tors. eta vs tors. theta energy: -74.507
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: 6
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -903.301272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.301272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.231460 (E_RNA)
where:
Base-Base interactions energy: -617.871
where: short stacking energy: -251.397
Base-Backbone interact. energy: -0.141
local terms energy: -286.218779
where:
bonds (distance) C4'-P energy: -55.423
bonds (distance) P-C4' energy: -49.761
flat angles C4'-P-C4' energy: -61.651
flat angles P-C4'-P energy: -43.839
tors. eta vs tors. theta energy: -75.545
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: 5
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -882.939076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.939076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.644617 (E_RNA)
where:
Base-Base interactions energy: -612.528
where: short stacking energy: -256.366
Base-Backbone interact. energy: -0.124
local terms energy: -270.992903
where:
bonds (distance) C4'-P energy: -53.910
bonds (distance) P-C4' energy: -48.581
flat angles C4'-P-C4' energy: -55.245
flat angles P-C4'-P energy: -40.064
tors. eta vs tors. theta energy: -73.194
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -852.917433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.917433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.230736 (E_RNA)
where:
Base-Base interactions energy: -604.111
where: short stacking energy: -249.811
Base-Backbone interact. energy: -1.135
local terms energy: -251.984985
where:
bonds (distance) C4'-P energy: -38.052
bonds (distance) P-C4' energy: -46.527
flat angles C4'-P-C4' energy: -58.154
flat angles P-C4'-P energy: -43.101
tors. eta vs tors. theta energy: -66.150
Dist. restrs. and SS energy: 4.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -834.339718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.339718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.577118 (E_RNA)
where:
Base-Base interactions energy: -577.859
where: short stacking energy: -234.676
Base-Backbone interact. energy: 0.426
local terms energy: -258.143322
where:
bonds (distance) C4'-P energy: -47.842
bonds (distance) P-C4' energy: -51.982
flat angles C4'-P-C4' energy: -59.984
flat angles P-C4'-P energy: -29.768
tors. eta vs tors. theta energy: -68.568
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: 6, replica: 10
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -847.898751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.898751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.709295 (E_RNA)
where:
Base-Base interactions energy: -585.429
where: short stacking energy: -241.604
Base-Backbone interact. energy: -1.476
local terms energy: -261.804450
where:
bonds (distance) C4'-P energy: -48.088
bonds (distance) P-C4' energy: -58.243
flat angles C4'-P-C4' energy: -53.995
flat angles P-C4'-P energy: -25.704
tors. eta vs tors. theta energy: -75.774
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: 7, replica: 8
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -766.830970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.830970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.760310 (E_RNA)
where:
Base-Base interactions energy: -532.907
where: short stacking energy: -212.696
Base-Backbone interact. energy: -0.021
local terms energy: -235.832029
where:
bonds (distance) C4'-P energy: -39.598
bonds (distance) P-C4' energy: -45.248
flat angles C4'-P-C4' energy: -52.428
flat angles P-C4'-P energy: -34.516
tors. eta vs tors. theta energy: -64.041
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: 8, replica: 4
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -763.555539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.555539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.097610 (E_RNA)
where:
Base-Base interactions energy: -535.637
where: short stacking energy: -214.862
Base-Backbone interact. energy: -0.953
local terms energy: -227.507024
where:
bonds (distance) C4'-P energy: -46.471
bonds (distance) P-C4' energy: -39.705
flat angles C4'-P-C4' energy: -51.312
flat angles P-C4'-P energy: -26.179
tors. eta vs tors. theta energy: -63.841
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: 9, replica: 1
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -697.593144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.593144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.904357 (E_RNA)
where:
Base-Base interactions energy: -486.673
where: short stacking energy: -196.408
Base-Backbone interact. energy: -0.512
local terms energy: -211.719751
where:
bonds (distance) C4'-P energy: -35.606
bonds (distance) P-C4' energy: -40.011
flat angles C4'-P-C4' energy: -55.126
flat angles P-C4'-P energy: -24.952
tors. eta vs tors. theta energy: -56.026
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: 10, replica: 7
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -651.683794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.683794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.121299 (E_RNA)
where:
Base-Base interactions energy: -460.768
where: short stacking energy: -177.116
Base-Backbone interact. energy: -0.442
local terms energy: -191.910748
where:
bonds (distance) C4'-P energy: -30.809
bonds (distance) P-C4' energy: -47.332
flat angles C4'-P-C4' energy: -39.105
flat angles P-C4'-P energy: -28.734
tors. eta vs tors. theta energy: -45.930
Dist. restrs. and SS energy: 1.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -910.874894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.874894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.185697 (E_RNA)
where:
Base-Base interactions energy: -644.881
where: short stacking energy: -262.673
Base-Backbone interact. energy: -0.614
local terms energy: -265.690529
where:
bonds (distance) C4'-P energy: -57.807
bonds (distance) P-C4' energy: -44.205
flat angles C4'-P-C4' energy: -59.355
flat angles P-C4'-P energy: -33.478
tors. eta vs tors. theta energy: -70.846
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -914.680196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.680196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.172396 (E_RNA)
where:
Base-Base interactions energy: -635.291
where: short stacking energy: -258.806
Base-Backbone interact. energy: -0.797
local terms energy: -279.084411
where:
bonds (distance) C4'-P energy: -60.891
bonds (distance) P-C4' energy: -53.674
flat angles C4'-P-C4' energy: -51.515
flat angles P-C4'-P energy: -39.102
tors. eta vs tors. theta energy: -73.902
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: 3, replica: 5
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -882.557264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.557264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.897573 (E_RNA)
where:
Base-Base interactions energy: -627.226
where: short stacking energy: -252.732
Base-Backbone interact. energy: -0.272
local terms energy: -255.399407
where:
bonds (distance) C4'-P energy: -44.223
bonds (distance) P-C4' energy: -45.765
flat angles C4'-P-C4' energy: -59.733
flat angles P-C4'-P energy: -35.220
tors. eta vs tors. theta energy: -70.459
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -869.385040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.385040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.047902 (E_RNA)
where:
Base-Base interactions energy: -599.833
where: short stacking energy: -244.968
Base-Backbone interact. energy: -1.168
local terms energy: -269.047126
where:
bonds (distance) C4'-P energy: -50.035
bonds (distance) P-C4' energy: -55.699
flat angles C4'-P-C4' energy: -50.480
flat angles P-C4'-P energy: -34.780
tors. eta vs tors. theta energy: -78.053
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: 5, replica: 3
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -853.814908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.814908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.376051 (E_RNA)
where:
Base-Base interactions energy: -588.004
where: short stacking energy: -251.976
Base-Backbone interact. energy: -0.151
local terms energy: -270.220724
where:
bonds (distance) C4'-P energy: -48.341
bonds (distance) P-C4' energy: -45.504
flat angles C4'-P-C4' energy: -56.050
flat angles P-C4'-P energy: -40.730
tors. eta vs tors. theta energy: -79.595
Dist. restrs. and SS energy: 4.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -799.264107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.264107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.218162 (E_RNA)
where:
Base-Base interactions energy: -565.540
where: short stacking energy: -216.241
Base-Backbone interact. energy: 1.625
local terms energy: -236.303289
where:
bonds (distance) C4'-P energy: -44.271
bonds (distance) P-C4' energy: -46.644
flat angles C4'-P-C4' energy: -49.304
flat angles P-C4'-P energy: -36.071
tors. eta vs tors. theta energy: -60.014
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: 10
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -795.475551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.475551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.333389 (E_RNA)
where:
Base-Base interactions energy: -557.665
where: short stacking energy: -219.785
Base-Backbone interact. energy: -0.457
local terms energy: -238.211296
where:
bonds (distance) C4'-P energy: -39.659
bonds (distance) P-C4' energy: -46.995
flat angles C4'-P-C4' energy: -52.597
flat angles P-C4'-P energy: -39.796
tors. eta vs tors. theta energy: -59.164
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: 8, replica: 4
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -751.386815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.386815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.084644 (E_RNA)
where:
Base-Base interactions energy: -533.046
where: short stacking energy: -199.696
Base-Backbone interact. energy: 1.458
local terms energy: -220.497228
where:
bonds (distance) C4'-P energy: -45.758
bonds (distance) P-C4' energy: -38.510
flat angles C4'-P-C4' energy: -56.937
flat angles P-C4'-P energy: -31.154
tors. eta vs tors. theta energy: -48.138
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: 9, replica: 1
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -708.583844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.583844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.096414 (E_RNA)
where:
Base-Base interactions energy: -499.905
where: short stacking energy: -209.701
Base-Backbone interact. energy: -1.722
local terms energy: -208.468899
where:
bonds (distance) C4'-P energy: -43.014
bonds (distance) P-C4' energy: -32.683
flat angles C4'-P-C4' energy: -35.398
flat angles P-C4'-P energy: -42.849
tors. eta vs tors. theta energy: -54.525
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: 7
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -696.960560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.960560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.761403 (E_RNA)
where:
Base-Base interactions energy: -503.625
where: short stacking energy: -188.793
Base-Backbone interact. energy: -0.511
local terms energy: -193.625175
where:
bonds (distance) C4'-P energy: -38.752
bonds (distance) P-C4' energy: -41.232
flat angles C4'-P-C4' energy: -45.661
flat angles P-C4'-P energy: -16.616
tors. eta vs tors. theta energy: -51.364
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -930.002356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.002356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.377927 (E_RNA)
where:
Base-Base interactions energy: -647.608
where: short stacking energy: -253.286
Base-Backbone interact. energy: -0.948
local terms energy: -281.822220
where:
bonds (distance) C4'-P energy: -52.793
bonds (distance) P-C4' energy: -60.987
flat angles C4'-P-C4' energy: -57.951
flat angles P-C4'-P energy: -36.550
tors. eta vs tors. theta energy: -73.540
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: 9
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -902.702754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.702754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.523290 (E_RNA)
where:
Base-Base interactions energy: -640.855
where: short stacking energy: -260.608
Base-Backbone interact. energy: -1.460
local terms energy: -261.208411
where:
bonds (distance) C4'-P energy: -49.996
bonds (distance) P-C4' energy: -54.060
flat angles C4'-P-C4' energy: -52.490
flat angles P-C4'-P energy: -35.230
tors. eta vs tors. theta energy: -69.433
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: 206
Temperature: 1.000000
Total energy: -891.602121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.602121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.183859 (E_RNA)
where:
Base-Base interactions energy: -623.238
where: short stacking energy: -246.925
Base-Backbone interact. energy: 1.422
local terms energy: -270.367323
where:
bonds (distance) C4'-P energy: -46.342
bonds (distance) P-C4' energy: -57.467
flat angles C4'-P-C4' energy: -57.845
flat angles P-C4'-P energy: -35.607
tors. eta vs tors. theta energy: -73.106
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: 4, replica: 2
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -850.452377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.452377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.187253 (E_RNA)
where:
Base-Base interactions energy: -608.305
where: short stacking energy: -237.528
Base-Backbone interact. energy: -0.635
local terms energy: -242.247791
where:
bonds (distance) C4'-P energy: -47.565
bonds (distance) P-C4' energy: -39.193
flat angles C4'-P-C4' energy: -55.173
flat angles P-C4'-P energy: -36.134
tors. eta vs tors. theta energy: -64.182
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -843.655743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.655743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.369636 (E_RNA)
where:
Base-Base interactions energy: -579.569
where: short stacking energy: -252.987
Base-Backbone interact. energy: -0.546
local terms energy: -264.254557
where:
bonds (distance) C4'-P energy: -47.462
bonds (distance) P-C4' energy: -55.181
flat angles C4'-P-C4' energy: -58.166
flat angles P-C4'-P energy: -35.107
tors. eta vs tors. theta energy: -68.338
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: 8
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -789.523970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.523970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.450338 (E_RNA)
where:
Base-Base interactions energy: -553.191
where: short stacking energy: -223.221
Base-Backbone interact. energy: -0.448
local terms energy: -236.811833
where:
bonds (distance) C4'-P energy: -36.684
bonds (distance) P-C4' energy: -44.816
flat angles C4'-P-C4' energy: -56.222
flat angles P-C4'-P energy: -37.750
tors. eta vs tors. theta energy: -61.340
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: 10
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -817.584195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.584195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.436093 (E_RNA)
where:
Base-Base interactions energy: -580.886
where: short stacking energy: -228.100
Base-Backbone interact. energy: -1.226
local terms energy: -236.323962
where:
bonds (distance) C4'-P energy: -41.931
bonds (distance) P-C4' energy: -42.890
flat angles C4'-P-C4' energy: -50.478
flat angles P-C4'-P energy: -36.957
tors. eta vs tors. theta energy: -64.068
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -737.809071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.809071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.926970 (E_RNA)
where:
Base-Base interactions energy: -519.679
where: short stacking energy: -205.863
Base-Backbone interact. energy: 0.516
local terms energy: -219.763451
where:
bonds (distance) C4'-P energy: -41.043
bonds (distance) P-C4' energy: -43.696
flat angles C4'-P-C4' energy: -49.590
flat angles P-C4'-P energy: -37.983
tors. eta vs tors. theta energy: -47.451
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: 9, replica: 1
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -708.976545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.976545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.292089 (E_RNA)
where:
Base-Base interactions energy: -509.564
where: short stacking energy: -192.528
Base-Backbone interact. energy: 0.856
local terms energy: -201.584509
where:
bonds (distance) C4'-P energy: -41.010
bonds (distance) P-C4' energy: -36.696
flat angles C4'-P-C4' energy: -47.785
flat angles P-C4'-P energy: -25.807
tors. eta vs tors. theta energy: -50.287
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: 7
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -703.592293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.592293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.784260 (E_RNA)
where:
Base-Base interactions energy: -488.539
where: short stacking energy: -185.081
Base-Backbone interact. energy: 0.777
local terms energy: -218.022151
where:
bonds (distance) C4'-P energy: -45.741
bonds (distance) P-C4' energy: -45.646
flat angles C4'-P-C4' energy: -50.790
flat angles P-C4'-P energy: -25.004
tors. eta vs tors. theta energy: -50.842
Dist. restrs. and SS energy: 2.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -933.958565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.958565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.224562 (E_RNA)
where:
Base-Base interactions energy: -663.811
where: short stacking energy: -271.537
Base-Backbone interact. energy: 0.468
local terms energy: -270.882078
where:
bonds (distance) C4'-P energy: -55.330
bonds (distance) P-C4' energy: -45.716
flat angles C4'-P-C4' energy: -56.791
flat angles P-C4'-P energy: -41.997
tors. eta vs tors. theta energy: -71.048
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -910.162818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.162818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.881643 (E_RNA)
where:
Base-Base interactions energy: -638.010
where: short stacking energy: -273.168
Base-Backbone interact. energy: -0.658
local terms energy: -272.213627
where:
bonds (distance) C4'-P energy: -45.617
bonds (distance) P-C4' energy: -53.806
flat angles C4'-P-C4' energy: -57.808
flat angles P-C4'-P energy: -34.870
tors. eta vs tors. theta energy: -80.112
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: 9
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -878.230283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.230283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.202714 (E_RNA)
where:
Base-Base interactions energy: -607.725
where: short stacking energy: -252.904
Base-Backbone interact. energy: -1.316
local terms energy: -270.161297
where:
bonds (distance) C4'-P energy: -43.369
bonds (distance) P-C4' energy: -54.929
flat angles C4'-P-C4' energy: -57.231
flat angles P-C4'-P energy: -41.410
tors. eta vs tors. theta energy: -73.222
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: 4, replica: 2
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -877.141095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.141095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.850772 (E_RNA)
where:
Base-Base interactions energy: -611.232
where: short stacking energy: -249.953
Base-Backbone interact. energy: -1.711
local terms energy: -264.907754
where:
bonds (distance) C4'-P energy: -48.186
bonds (distance) P-C4' energy: -43.250
flat angles C4'-P-C4' energy: -61.123
flat angles P-C4'-P energy: -30.704
tors. eta vs tors. theta energy: -81.646
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: 3
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -839.367380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.367380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.031280 (E_RNA)
where:
Base-Base interactions energy: -586.908
where: short stacking energy: -230.416
Base-Backbone interact. energy: -0.065
local terms energy: -253.058264
where:
bonds (distance) C4'-P energy: -38.303
bonds (distance) P-C4' energy: -46.783
flat angles C4'-P-C4' energy: -58.326
flat angles P-C4'-P energy: -44.340
tors. eta vs tors. theta energy: -65.305
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: 6, replica: 10
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -841.668655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.668655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.207040 (E_RNA)
where:
Base-Base interactions energy: -599.204
where: short stacking energy: -221.234
Base-Backbone interact. energy: -0.381
local terms energy: -242.621672
where:
bonds (distance) C4'-P energy: -42.021
bonds (distance) P-C4' energy: -53.081
flat angles C4'-P-C4' energy: -44.984
flat angles P-C4'-P energy: -32.419
tors. eta vs tors. theta energy: -70.116
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: 7, replica: 8
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -773.566073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.566073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.635016 (E_RNA)
where:
Base-Base interactions energy: -548.956
where: short stacking energy: -221.933
Base-Backbone interact. energy: -0.241
local terms energy: -225.438474
where:
bonds (distance) C4'-P energy: -38.584
bonds (distance) P-C4' energy: -49.847
flat angles C4'-P-C4' energy: -45.656
flat angles P-C4'-P energy: -34.389
tors. eta vs tors. theta energy: -56.963
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: 4
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -748.767474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.767474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.525004 (E_RNA)
where:
Base-Base interactions energy: -520.368
where: short stacking energy: -209.911
Base-Backbone interact. energy: -1.675
local terms energy: -227.482710
where:
bonds (distance) C4'-P energy: -47.723
bonds (distance) P-C4' energy: -45.587
flat angles C4'-P-C4' energy: -53.023
flat angles P-C4'-P energy: -22.682
tors. eta vs tors. theta energy: -58.467
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: 207
Temperature: 1.300000
Total energy: -700.907275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.907275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.113042 (E_RNA)
where:
Base-Base interactions energy: -517.293
where: short stacking energy: -207.615
Base-Backbone interact. energy: 0.972
local terms energy: -185.792157
where:
bonds (distance) C4'-P energy: -30.573
bonds (distance) P-C4' energy: -32.462
flat angles C4'-P-C4' energy: -44.681
flat angles P-C4'-P energy: -28.811
tors. eta vs tors. theta energy: -49.266
Dist. restrs. and SS energy: 1.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -686.948792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.948792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.758942 (E_RNA)
where:
Base-Base interactions energy: -495.108
where: short stacking energy: -192.383
Base-Backbone interact. energy: -2.180
local terms energy: -190.471530
where:
bonds (distance) C4'-P energy: -38.541
bonds (distance) P-C4' energy: -29.979
flat angles C4'-P-C4' energy: -44.710
flat angles P-C4'-P energy: -30.151
tors. eta vs tors. theta energy: -47.090
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: 1, replica: 5
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -925.974509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.974509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.259926 (E_RNA)
where:
Base-Base interactions energy: -647.242
where: short stacking energy: -269.245
Base-Backbone interact. energy: -0.342
local terms energy: -278.676803
where:
bonds (distance) C4'-P energy: -49.588
bonds (distance) P-C4' energy: -53.433
flat angles C4'-P-C4' energy: -55.226
flat angles P-C4'-P energy: -43.271
tors. eta vs tors. theta energy: -77.158
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: 6
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -905.789920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.789920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.996045 (E_RNA)
where:
Base-Base interactions energy: -632.501
where: short stacking energy: -242.894
Base-Backbone interact. energy: 0.446
local terms energy: -273.941140
where:
bonds (distance) C4'-P energy: -53.082
bonds (distance) P-C4' energy: -53.213
flat angles C4'-P-C4' energy: -54.458
flat angles P-C4'-P energy: -43.318
tors. eta vs tors. theta energy: -69.870
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -890.683299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.683299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.117458 (E_RNA)
where:
Base-Base interactions energy: -620.057
where: short stacking energy: -261.613
Base-Backbone interact. energy: -1.081
local terms energy: -269.979667
where:
bonds (distance) C4'-P energy: -49.750
bonds (distance) P-C4' energy: -50.930
flat angles C4'-P-C4' energy: -54.706
flat angles P-C4'-P energy: -41.996
tors. eta vs tors. theta energy: -72.598
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -865.686792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.686792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.130672 (E_RNA)
where:
Base-Base interactions energy: -623.793
where: short stacking energy: -246.612
Base-Backbone interact. energy: -1.537
local terms energy: -240.800842
where:
bonds (distance) C4'-P energy: -43.882
bonds (distance) P-C4' energy: -42.358
flat angles C4'-P-C4' energy: -49.442
flat angles P-C4'-P energy: -32.765
tors. eta vs tors. theta energy: -72.354
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -854.809270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.809270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.981919 (E_RNA)
where:
Base-Base interactions energy: -612.693
where: short stacking energy: -250.617
Base-Backbone interact. energy: 4.122
local terms energy: -246.410824
where:
bonds (distance) C4'-P energy: -39.646
bonds (distance) P-C4' energy: -49.807
flat angles C4'-P-C4' energy: -47.170
flat angles P-C4'-P energy: -34.728
tors. eta vs tors. theta energy: -75.061
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -819.959162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.959162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.981966 (E_RNA)
where:
Base-Base interactions energy: -586.404
where: short stacking energy: -236.213
Base-Backbone interact. energy: -0.366
local terms energy: -236.211898
where:
bonds (distance) C4'-P energy: -29.674
bonds (distance) P-C4' energy: -46.918
flat angles C4'-P-C4' energy: -56.019
flat angles P-C4'-P energy: -36.518
tors. eta vs tors. theta energy: -67.082
Dist. restrs. and SS energy: 3.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -778.717341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.717341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.488181 (E_RNA)
where:
Base-Base interactions energy: -536.037
where: short stacking energy: -216.664
Base-Backbone interact. energy: -0.324
local terms energy: -243.126516
where:
bonds (distance) C4'-P energy: -45.103
bonds (distance) P-C4' energy: -55.273
flat angles C4'-P-C4' energy: -46.115
flat angles P-C4'-P energy: -33.501
tors. eta vs tors. theta energy: -63.134
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: 8, replica: 4
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -748.954722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.954722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.615408 (E_RNA)
where:
Base-Base interactions energy: -518.246
where: short stacking energy: -208.830
Base-Backbone interact. energy: 0.407
local terms energy: -234.775902
where:
bonds (distance) C4'-P energy: -41.686
bonds (distance) P-C4' energy: -57.064
flat angles C4'-P-C4' energy: -48.392
flat angles P-C4'-P energy: -39.241
tors. eta vs tors. theta energy: -48.393
Dist. restrs. and SS energy: 3.661 (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: 7
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -698.893807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.893807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.471093 (E_RNA)
where:
Base-Base interactions energy: -472.288
where: short stacking energy: -203.351
Base-Backbone interact. energy: -0.428
local terms energy: -229.755130
where:
bonds (distance) C4'-P energy: -48.621
bonds (distance) P-C4' energy: -52.168
flat angles C4'-P-C4' energy: -55.627
flat angles P-C4'-P energy: -28.645
tors. eta vs tors. theta energy: -44.694
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: 10, replica: 1
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -677.941143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.941143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.716764 (E_RNA)
where:
Base-Base interactions energy: -477.258
where: short stacking energy: -183.213
Base-Backbone interact. energy: 0.649
local terms energy: -202.107102
where:
bonds (distance) C4'-P energy: -42.988
bonds (distance) P-C4' energy: -49.130
flat angles C4'-P-C4' energy: -41.040
flat angles P-C4'-P energy: -27.528
tors. eta vs tors. theta energy: -41.421
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -948.493030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.493030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.995461 (E_RNA)
where:
Base-Base interactions energy: -669.670
where: short stacking energy: -283.902
Base-Backbone interact. energy: -0.251
local terms energy: -280.074919
where:
bonds (distance) C4'-P energy: -57.283
bonds (distance) P-C4' energy: -48.266
flat angles C4'-P-C4' energy: -54.351
flat angles P-C4'-P energy: -40.913
tors. eta vs tors. theta energy: -79.261
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: 2, replica: 6
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -907.946348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.946348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.181677 (E_RNA)
where:
Base-Base interactions energy: -645.044
where: short stacking energy: -262.443
Base-Backbone interact. energy: 1.119
local terms energy: -265.256444
where:
bonds (distance) C4'-P energy: -51.123
bonds (distance) P-C4' energy: -43.403
flat angles C4'-P-C4' energy: -60.876
flat angles P-C4'-P energy: -32.882
tors. eta vs tors. theta energy: -76.972
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: 3, replica: 2
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -888.666419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.666419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.152946 (E_RNA)
where:
Base-Base interactions energy: -613.040
where: short stacking energy: -242.389
Base-Backbone interact. energy: -0.978
local terms energy: -275.134839
where:
bonds (distance) C4'-P energy: -56.378
bonds (distance) P-C4' energy: -39.243
flat angles C4'-P-C4' energy: -58.615
flat angles P-C4'-P energy: -42.547
tors. eta vs tors. theta energy: -78.351
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: 3
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -884.573983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.573983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.430225 (E_RNA)
where:
Base-Base interactions energy: -642.102
where: short stacking energy: -280.958
Base-Backbone interact. energy: -0.959
local terms energy: -242.369437
where:
bonds (distance) C4'-P energy: -39.122
bonds (distance) P-C4' energy: -35.761
flat angles C4'-P-C4' energy: -53.789
flat angles P-C4'-P energy: -36.500
tors. eta vs tors. theta energy: -77.198
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: 5, replica: 9
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -843.109117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.109117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.048697 (E_RNA)
where:
Base-Base interactions energy: -594.790
where: short stacking energy: -241.852
Base-Backbone interact. energy: -0.827
local terms energy: -248.431142
where:
bonds (distance) C4'-P energy: -39.927
bonds (distance) P-C4' energy: -39.868
flat angles C4'-P-C4' energy: -56.920
flat angles P-C4'-P energy: -35.702
tors. eta vs tors. theta energy: -76.014
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: 10
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -843.158450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.158450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.022101 (E_RNA)
where:
Base-Base interactions energy: -592.143
where: short stacking energy: -254.381
Base-Backbone interact. energy: -0.132
local terms energy: -251.746728
where:
bonds (distance) C4'-P energy: -43.809
bonds (distance) P-C4' energy: -45.560
flat angles C4'-P-C4' energy: -55.310
flat angles P-C4'-P energy: -36.575
tors. eta vs tors. theta energy: -70.493
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -774.405483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.405483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.565666 (E_RNA)
where:
Base-Base interactions energy: -542.264
where: short stacking energy: -202.686
Base-Backbone interact. energy: -0.563
local terms energy: -232.738894
where:
bonds (distance) C4'-P energy: -46.178
bonds (distance) P-C4' energy: -50.994
flat angles C4'-P-C4' energy: -41.304
flat angles P-C4'-P energy: -35.273
tors. eta vs tors. theta energy: -58.990
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: 8, replica: 7
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -729.252785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.252785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.312383 (E_RNA)
where:
Base-Base interactions energy: -507.261
where: short stacking energy: -198.605
Base-Backbone interact. energy: -1.208
local terms energy: -223.842677
where:
bonds (distance) C4'-P energy: -45.359
bonds (distance) P-C4' energy: -54.985
flat angles C4'-P-C4' energy: -46.438
flat angles P-C4'-P energy: -29.136
tors. eta vs tors. theta energy: -47.925
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: 9, replica: 4
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -717.942053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.942053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.544246 (E_RNA)
where:
Base-Base interactions energy: -511.753
where: short stacking energy: -212.628
Base-Backbone interact. energy: -0.717
local terms energy: -209.073865
where:
bonds (distance) C4'-P energy: -36.701
bonds (distance) P-C4' energy: -42.951
flat angles C4'-P-C4' energy: -43.584
flat angles P-C4'-P energy: -28.017
tors. eta vs tors. theta energy: -57.821
Dist. restrs. and SS energy: 3.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -713.981066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.981066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.309999 (E_RNA)
where:
Base-Base interactions energy: -491.392
where: short stacking energy: -208.700
Base-Backbone interact. energy: -0.353
local terms energy: -225.565100
where:
bonds (distance) C4'-P energy: -38.490
bonds (distance) P-C4' energy: -48.907
flat angles C4'-P-C4' energy: -50.744
flat angles P-C4'-P energy: -30.758
tors. eta vs tors. theta energy: -56.666
Dist. restrs. and SS energy: 3.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -931.036206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.036206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.334176 (E_RNA)
where:
Base-Base interactions energy: -670.610
where: short stacking energy: -279.858
Base-Backbone interact. energy: -0.368
local terms energy: -260.356599
where:
bonds (distance) C4'-P energy: -44.326
bonds (distance) P-C4' energy: -49.233
flat angles C4'-P-C4' energy: -55.437
flat angles P-C4'-P energy: -31.678
tors. eta vs tors. theta energy: -79.682
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: 6
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -893.131010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.131010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.851917 (E_RNA)
where:
Base-Base interactions energy: -621.040
where: short stacking energy: -260.778
Base-Backbone interact. energy: -0.820
local terms energy: -271.992234
where:
bonds (distance) C4'-P energy: -47.838
bonds (distance) P-C4' energy: -55.057
flat angles C4'-P-C4' energy: -59.233
flat angles P-C4'-P energy: -32.372
tors. eta vs tors. theta energy: -77.492
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: 2
=====================================
Write number: 210
Temperature: 1.000000
Total energy: -890.539457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.539457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.096859 (E_RNA)
where:
Base-Base interactions energy: -626.465
where: short stacking energy: -256.362
Base-Backbone interact. energy: -0.502
local terms energy: -264.130392
where:
bonds (distance) C4'-P energy: -44.447
bonds (distance) P-C4' energy: -54.969
flat angles C4'-P-C4' energy: -58.644
flat angles P-C4'-P energy: -37.802
tors. eta vs tors. theta energy: -68.269
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: 3
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -860.415833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.415833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.065171 (E_RNA)
where:
Base-Base interactions energy: -610.206
where: short stacking energy: -246.735
Base-Backbone interact. energy: -1.650
local terms energy: -249.209133
where:
bonds (distance) C4'-P energy: -51.621
bonds (distance) P-C4' energy: -40.866
flat angles C4'-P-C4' energy: -50.124
flat angles P-C4'-P energy: -35.349
tors. eta vs tors. theta energy: -71.250
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -861.604361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.604361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.031320 (E_RNA)
where:
Base-Base interactions energy: -622.810
where: short stacking energy: -256.607
Base-Backbone interact. energy: -0.193
local terms energy: -239.027784
where:
bonds (distance) C4'-P energy: -37.713
bonds (distance) P-C4' energy: -44.889
flat angles C4'-P-C4' energy: -58.418
flat angles P-C4'-P energy: -27.040
tors. eta vs tors. theta energy: -70.968
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -833.771022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.771022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.041672 (E_RNA)
where:
Base-Base interactions energy: -593.720
where: short stacking energy: -253.634
Base-Backbone interact. energy: 0.365
local terms energy: -242.686137
where:
bonds (distance) C4'-P energy: -45.342
bonds (distance) P-C4' energy: -47.836
flat angles C4'-P-C4' energy: -48.030
flat angles P-C4'-P energy: -27.674
tors. eta vs tors. theta energy: -73.805
Dist. restrs. and SS energy: 2.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -767.632303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.632303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.269730 (E_RNA)
where:
Base-Base interactions energy: -538.178
where: short stacking energy: -222.582
Base-Backbone interact. energy: -1.395
local terms energy: -228.697507
where:
bonds (distance) C4'-P energy: -40.540
bonds (distance) P-C4' energy: -43.461
flat angles C4'-P-C4' energy: -50.385
flat angles P-C4'-P energy: -32.321
tors. eta vs tors. theta energy: -61.990
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: 7
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -731.366496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.366496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.634510 (E_RNA)
where:
Base-Base interactions energy: -521.479
where: short stacking energy: -211.668
Base-Backbone interact. energy: -1.340
local terms energy: -209.815116
where:
bonds (distance) C4'-P energy: -33.996
bonds (distance) P-C4' energy: -45.565
flat angles C4'-P-C4' energy: -52.818
flat angles P-C4'-P energy: -29.808
tors. eta vs tors. theta energy: -47.628
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: 9, replica: 1
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -747.370244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.370244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.054573 (E_RNA)
where:
Base-Base interactions energy: -545.302
where: short stacking energy: -229.994
Base-Backbone interact. energy: 1.608
local terms energy: -204.360638
where:
bonds (distance) C4'-P energy: -30.143
bonds (distance) P-C4' energy: -39.946
flat angles C4'-P-C4' energy: -47.807
flat angles P-C4'-P energy: -21.316
tors. eta vs tors. theta energy: -65.148
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: 10, replica: 4
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -691.621907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.621907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.809274 (E_RNA)
where:
Base-Base interactions energy: -491.924
where: short stacking energy: -196.201
Base-Backbone interact. energy: 2.928
local terms energy: -203.813204
where:
bonds (distance) C4'-P energy: -39.240
bonds (distance) P-C4' energy: -44.121
flat angles C4'-P-C4' energy: -39.637
flat angles P-C4'-P energy: -31.148
tors. eta vs tors. theta energy: -49.667
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: 1, replica: 5
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -934.315104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.315104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.055746 (E_RNA)
where:
Base-Base interactions energy: -644.788
where: short stacking energy: -279.070
Base-Backbone interact. energy: 0.020
local terms energy: -290.287434
where:
bonds (distance) C4'-P energy: -46.858
bonds (distance) P-C4' energy: -59.980
flat angles C4'-P-C4' energy: -57.006
flat angles P-C4'-P energy: -45.460
tors. eta vs tors. theta energy: -80.984
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: 2, replica: 2
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -880.318951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.318951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.037633 (E_RNA)
where:
Base-Base interactions energy: -610.325
where: short stacking energy: -245.025
Base-Backbone interact. energy: 0.416
local terms energy: -271.129295
where:
bonds (distance) C4'-P energy: -46.068
bonds (distance) P-C4' energy: -49.878
flat angles C4'-P-C4' energy: -59.833
flat angles P-C4'-P energy: -42.178
tors. eta vs tors. theta energy: -73.172
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: 6
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -892.864837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.864837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.373790 (E_RNA)
where:
Base-Base interactions energy: -632.880
where: short stacking energy: -255.260
Base-Backbone interact. energy: -3.174
local terms energy: -257.319779
where:
bonds (distance) C4'-P energy: -46.257
bonds (distance) P-C4' energy: -53.133
flat angles C4'-P-C4' energy: -49.339
flat angles P-C4'-P energy: -36.845
tors. eta vs tors. theta energy: -71.746
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: 4, replica: 9
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -872.219237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.219237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.971182 (E_RNA)
where:
Base-Base interactions energy: -619.089
where: short stacking energy: -270.084
Base-Backbone interact. energy: -0.178
local terms energy: -253.704010
where:
bonds (distance) C4'-P energy: -45.794
bonds (distance) P-C4' energy: -41.211
flat angles C4'-P-C4' energy: -55.826
flat angles P-C4'-P energy: -37.331
tors. eta vs tors. theta energy: -73.541
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: 3
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -846.032630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.032630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.049354 (E_RNA)
where:
Base-Base interactions energy: -595.956
where: short stacking energy: -244.629
Base-Backbone interact. energy: -0.448
local terms energy: -251.645139
where:
bonds (distance) C4'-P energy: -45.979
bonds (distance) P-C4' energy: -46.601
flat angles C4'-P-C4' energy: -56.747
flat angles P-C4'-P energy: -34.195
tors. eta vs tors. theta energy: -68.123
Dist. restrs. and SS energy: 2.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -855.575491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.575491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.478453 (E_RNA)
where:
Base-Base interactions energy: -604.652
where: short stacking energy: -247.621
Base-Backbone interact. energy: -0.492
local terms energy: -251.335145
where:
bonds (distance) C4'-P energy: -42.586
bonds (distance) P-C4' energy: -52.266
flat angles C4'-P-C4' energy: -47.700
flat angles P-C4'-P energy: -34.875
tors. eta vs tors. theta energy: -73.909
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: 7, replica: 8
=====================================
Write number: 211
Temperature: 1.200000
Total energy: -759.680480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.680480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.228814 (E_RNA)
where:
Base-Base interactions energy: -539.351
where: short stacking energy: -219.179
Base-Backbone interact. energy: -0.478
local terms energy: -221.399310
where:
bonds (distance) C4'-P energy: -46.018
bonds (distance) P-C4' energy: -29.970
flat angles C4'-P-C4' energy: -52.318
flat angles P-C4'-P energy: -34.786
tors. eta vs tors. theta energy: -58.308
Dist. restrs. and SS energy: 1.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -755.716659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.716659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.315529 (E_RNA)
where:
Base-Base interactions energy: -540.797
where: short stacking energy: -232.396
Base-Backbone interact. energy: -0.100
local terms energy: -215.419115
where:
bonds (distance) C4'-P energy: -36.044
bonds (distance) P-C4' energy: -41.207
flat angles C4'-P-C4' energy: -43.981
flat angles P-C4'-P energy: -28.786
tors. eta vs tors. theta energy: -65.402
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: 9, replica: 7
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -707.080117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.080117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.879286 (E_RNA)
where:
Base-Base interactions energy: -499.352
where: short stacking energy: -198.929
Base-Backbone interact. energy: 1.223
local terms energy: -210.749942
where:
bonds (distance) C4'-P energy: -34.680
bonds (distance) P-C4' energy: -45.980
flat angles C4'-P-C4' energy: -43.328
flat angles P-C4'-P energy: -34.093
tors. eta vs tors. theta energy: -52.669
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: 10, replica: 4
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -672.174182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.174182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.242689 (E_RNA)
where:
Base-Base interactions energy: -482.010
where: short stacking energy: -193.981
Base-Backbone interact. energy: 0.352
local terms energy: -195.585556
where:
bonds (distance) C4'-P energy: -34.579
bonds (distance) P-C4' energy: -39.227
flat angles C4'-P-C4' energy: -46.164
flat angles P-C4'-P energy: -30.347
tors. eta vs tors. theta energy: -45.269
Dist. restrs. and SS energy: 5.069 (S_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: 212
Temperature: 0.900000
Total energy: -929.669080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.669080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.800297 (E_RNA)
where:
Base-Base interactions energy: -655.011
where: short stacking energy: -278.663
Base-Backbone interact. energy: 1.749
local terms energy: -276.538922
where:
bonds (distance) C4'-P energy: -44.793
bonds (distance) P-C4' energy: -54.191
flat angles C4'-P-C4' energy: -56.218
flat angles P-C4'-P energy: -39.712
tors. eta vs tors. theta energy: -81.625
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -906.467405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.467405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.110596 (E_RNA)
where:
Base-Base interactions energy: -638.265
where: short stacking energy: -267.492
Base-Backbone interact. energy: 1.327
local terms energy: -270.173011
where:
bonds (distance) C4'-P energy: -50.927
bonds (distance) P-C4' energy: -48.644
flat angles C4'-P-C4' energy: -52.913
flat angles P-C4'-P energy: -42.327
tors. eta vs tors. theta energy: -75.362
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: 3, replica: 9
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -885.352231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.352231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.440517 (E_RNA)
where:
Base-Base interactions energy: -616.274
where: short stacking energy: -248.763
Base-Backbone interact. energy: -0.835
local terms energy: -268.331873
where:
bonds (distance) C4'-P energy: -52.382
bonds (distance) P-C4' energy: -51.835
flat angles C4'-P-C4' energy: -59.557
flat angles P-C4'-P energy: -33.872
tors. eta vs tors. theta energy: -70.686
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -872.016191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.016191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.972229 (E_RNA)
where:
Base-Base interactions energy: -609.674
where: short stacking energy: -247.357
Base-Backbone interact. energy: -0.738
local terms energy: -262.559600
where:
bonds (distance) C4'-P energy: -47.927
bonds (distance) P-C4' energy: -53.293
flat angles C4'-P-C4' energy: -59.937
flat angles P-C4'-P energy: -31.119
tors. eta vs tors. theta energy: -70.283
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: 5, replica: 10
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -858.053047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.053047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.524629 (E_RNA)
where:
Base-Base interactions energy: -598.563
where: short stacking energy: -251.096
Base-Backbone interact. energy: 3.172
local terms energy: -264.134578
where:
bonds (distance) C4'-P energy: -46.207
bonds (distance) P-C4' energy: -48.064
flat angles C4'-P-C4' energy: -57.659
flat angles P-C4'-P energy: -37.227
tors. eta vs tors. theta energy: -74.978
Dist. restrs. and SS energy: 1.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -839.002297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.002297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.215614 (E_RNA)
where:
Base-Base interactions energy: -607.305
where: short stacking energy: -250.169
Base-Backbone interact. energy: 0.870
local terms energy: -232.780236
where:
bonds (distance) C4'-P energy: -35.969
bonds (distance) P-C4' energy: -46.870
flat angles C4'-P-C4' energy: -40.982
flat angles P-C4'-P energy: -39.577
tors. eta vs tors. theta energy: -69.382
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -760.817470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.817470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.591087 (E_RNA)
where:
Base-Base interactions energy: -520.387
where: short stacking energy: -220.641
Base-Backbone interact. energy: -1.461
local terms energy: -239.743144
where:
bonds (distance) C4'-P energy: -47.855
bonds (distance) P-C4' energy: -44.782
flat angles C4'-P-C4' energy: -47.797
flat angles P-C4'-P energy: -39.489
tors. eta vs tors. theta energy: -59.819
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -715.375836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.375836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.847932 (E_RNA)
where:
Base-Base interactions energy: -506.532
where: short stacking energy: -203.805
Base-Backbone interact. energy: -0.237
local terms energy: -210.079760
where:
bonds (distance) C4'-P energy: -38.598
bonds (distance) P-C4' energy: -46.873
flat angles C4'-P-C4' energy: -50.741
flat angles P-C4'-P energy: -23.421
tors. eta vs tors. theta energy: -50.448
Dist. restrs. and SS energy: 1.472 (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: 212
Temperature: 1.300000
Total energy: -703.350361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.350361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.270237 (E_RNA)
where:
Base-Base interactions energy: -515.105
where: short stacking energy: -205.599
Base-Backbone interact. energy: -1.309
local terms energy: -188.856186
where:
bonds (distance) C4'-P energy: -30.927
bonds (distance) P-C4' energy: -31.492
flat angles C4'-P-C4' energy: -47.084
flat angles P-C4'-P energy: -25.070
tors. eta vs tors. theta energy: -54.283
Dist. restrs. and SS energy: 1.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -663.716578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.716578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.060420 (E_RNA)
where:
Base-Base interactions energy: -450.191
where: short stacking energy: -171.610
Base-Backbone interact. energy: 1.367
local terms energy: -216.236572
where:
bonds (distance) C4'-P energy: -33.597
bonds (distance) P-C4' energy: -50.658
flat angles C4'-P-C4' energy: -44.218
flat angles P-C4'-P energy: -38.854
tors. eta vs tors. theta energy: -48.910
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: 1, replica: 5
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -932.799663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.799663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.839232 (E_RNA)
where:
Base-Base interactions energy: -637.321
where: short stacking energy: -279.969
Base-Backbone interact. energy: 1.357
local terms energy: -298.874574
where:
bonds (distance) C4'-P energy: -55.828
bonds (distance) P-C4' energy: -56.445
flat angles C4'-P-C4' energy: -61.868
flat angles P-C4'-P energy: -44.250
tors. eta vs tors. theta energy: -80.484
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: 2, replica: 9
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -904.951364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.951364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.254468 (E_RNA)
where:
Base-Base interactions energy: -629.300
where: short stacking energy: -262.182
Base-Backbone interact. energy: -0.489
local terms energy: -275.465667
where:
bonds (distance) C4'-P energy: -52.366
bonds (distance) P-C4' energy: -44.026
flat angles C4'-P-C4' energy: -59.764
flat angles P-C4'-P energy: -43.050
tors. eta vs tors. theta energy: -76.259
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: 2
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -875.681876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.681876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.822701 (E_RNA)
where:
Base-Base interactions energy: -596.862
where: short stacking energy: -241.131
Base-Backbone interact. energy: -0.913
local terms energy: -279.047198
where:
bonds (distance) C4'-P energy: -49.187
bonds (distance) P-C4' energy: -59.313
flat angles C4'-P-C4' energy: -59.304
flat angles P-C4'-P energy: -36.004
tors. eta vs tors. theta energy: -75.240
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: 213
Temperature: 1.050000
Total energy: -886.222102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.222102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.598863 (E_RNA)
where:
Base-Base interactions energy: -621.805
where: short stacking energy: -258.532
Base-Backbone interact. energy: -1.012
local terms energy: -263.781688
where:
bonds (distance) C4'-P energy: -52.084
bonds (distance) P-C4' energy: -43.938
flat angles C4'-P-C4' energy: -53.955
flat angles P-C4'-P energy: -39.374
tors. eta vs tors. theta energy: -74.432
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: 5, replica: 6
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -866.105419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.105419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.776120 (E_RNA)
where:
Base-Base interactions energy: -615.698
where: short stacking energy: -244.322
Base-Backbone interact. energy: -1.330
local terms energy: -249.747485
where:
bonds (distance) C4'-P energy: -40.959
bonds (distance) P-C4' energy: -49.818
flat angles C4'-P-C4' energy: -50.324
flat angles P-C4'-P energy: -39.607
tors. eta vs tors. theta energy: -69.039
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: 6, replica: 3
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -841.386316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.386316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.442662 (E_RNA)
where:
Base-Base interactions energy: -583.008
where: short stacking energy: -241.643
Base-Backbone interact. energy: -0.077
local terms energy: -259.356782
where:
bonds (distance) C4'-P energy: -46.283
bonds (distance) P-C4' energy: -47.100
flat angles C4'-P-C4' energy: -53.800
flat angles P-C4'-P energy: -34.186
tors. eta vs tors. theta energy: -77.988
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: 7, replica: 8
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -773.652180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.652180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.092385 (E_RNA)
where:
Base-Base interactions energy: -562.254
where: short stacking energy: -205.496
Base-Backbone interact. energy: -0.733
local terms energy: -211.105403
where:
bonds (distance) C4'-P energy: -43.270
bonds (distance) P-C4' energy: -44.316
flat angles C4'-P-C4' energy: -43.662
flat angles P-C4'-P energy: -28.492
tors. eta vs tors. theta energy: -51.365
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -682.669169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.669169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.701839 (E_RNA)
where:
Base-Base interactions energy: -480.858
where: short stacking energy: -184.030
Base-Backbone interact. energy: 0.128
local terms energy: -203.972285
where:
bonds (distance) C4'-P energy: -32.788
bonds (distance) P-C4' energy: -54.429
flat angles C4'-P-C4' energy: -33.578
flat angles P-C4'-P energy: -36.052
tors. eta vs tors. theta energy: -47.126
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: 9, replica: 4
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -720.625548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.625548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.971534 (E_RNA)
where:
Base-Base interactions energy: -519.643
where: short stacking energy: -209.021
Base-Backbone interact. energy: -1.451
local terms energy: -203.877852
where:
bonds (distance) C4'-P energy: -33.017
bonds (distance) P-C4' energy: -41.174
flat angles C4'-P-C4' energy: -40.106
flat angles P-C4'-P energy: -26.822
tors. eta vs tors. theta energy: -62.759
Dist. restrs. and SS energy: 4.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -660.442795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.442795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.565537 (E_RNA)
where:
Base-Base interactions energy: -471.921
where: short stacking energy: -188.859
Base-Backbone interact. energy: 0.336
local terms energy: -191.980983
where:
bonds (distance) C4'-P energy: -38.201
bonds (distance) P-C4' energy: -46.389
flat angles C4'-P-C4' energy: -40.141
flat angles P-C4'-P energy: -23.039
tors. eta vs tors. theta energy: -44.210
Dist. restrs. and SS energy: 3.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -941.246924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.246924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.983894 (E_RNA)
where:
Base-Base interactions energy: -663.386
where: short stacking energy: -278.481
Base-Backbone interact. energy: -1.288
local terms energy: -277.309969
where:
bonds (distance) C4'-P energy: -49.370
bonds (distance) P-C4' energy: -51.871
flat angles C4'-P-C4' energy: -62.607
flat angles P-C4'-P energy: -34.249
tors. eta vs tors. theta energy: -79.212
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: 9
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -897.457187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.457187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.864262 (E_RNA)
where:
Base-Base interactions energy: -641.847
where: short stacking energy: -273.577
Base-Backbone interact. energy: -0.528
local terms energy: -255.489818
where:
bonds (distance) C4'-P energy: -44.263
bonds (distance) P-C4' energy: -42.622
flat angles C4'-P-C4' energy: -63.948
flat angles P-C4'-P energy: -34.194
tors. eta vs tors. theta energy: -70.463
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: 3, replica: 10
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -896.957295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.957295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.700718 (E_RNA)
where:
Base-Base interactions energy: -619.973
where: short stacking energy: -264.454
Base-Backbone interact. energy: -0.909
local terms energy: -276.818291
where:
bonds (distance) C4'-P energy: -51.222
bonds (distance) P-C4' energy: -47.414
flat angles C4'-P-C4' energy: -56.092
flat angles P-C4'-P energy: -45.429
tors. eta vs tors. theta energy: -76.663
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: 4, replica: 2
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -880.150664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.150664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.837364 (E_RNA)
where:
Base-Base interactions energy: -613.872
where: short stacking energy: -267.911
Base-Backbone interact. energy: -1.048
local terms energy: -265.917604
where:
bonds (distance) C4'-P energy: -47.410
bonds (distance) P-C4' energy: -39.422
flat angles C4'-P-C4' energy: -57.072
flat angles P-C4'-P energy: -43.500
tors. eta vs tors. theta energy: -78.513
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: 5, replica: 3
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -852.422277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.422277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.921721 (E_RNA)
where:
Base-Base interactions energy: -603.563
where: short stacking energy: -232.439
Base-Backbone interact. energy: -0.671
local terms energy: -248.688259
where:
bonds (distance) C4'-P energy: -42.352
bonds (distance) P-C4' energy: -54.783
flat angles C4'-P-C4' energy: -53.958
flat angles P-C4'-P energy: -27.132
tors. eta vs tors. theta energy: -70.463
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: 6, replica: 6
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -822.996228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.996228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.783783 (E_RNA)
where:
Base-Base interactions energy: -598.882
where: short stacking energy: -243.023
Base-Backbone interact. energy: -0.423
local terms energy: -224.478052
where:
bonds (distance) C4'-P energy: -36.227
bonds (distance) P-C4' energy: -38.835
flat angles C4'-P-C4' energy: -54.336
flat angles P-C4'-P energy: -35.813
tors. eta vs tors. theta energy: -59.267
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: 7, replica: 8
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -789.261124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.261124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.632216 (E_RNA)
where:
Base-Base interactions energy: -556.160
where: short stacking energy: -231.914
Base-Backbone interact. energy: -0.075
local terms energy: -233.396666
where:
bonds (distance) C4'-P energy: -34.450
bonds (distance) P-C4' energy: -52.498
flat angles C4'-P-C4' energy: -49.318
flat angles P-C4'-P energy: -30.964
tors. eta vs tors. theta energy: -66.166
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -747.480972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.480972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.240041 (E_RNA)
where:
Base-Base interactions energy: -516.709
where: short stacking energy: -210.910
Base-Backbone interact. energy: -1.838
local terms energy: -229.692910
where:
bonds (distance) C4'-P energy: -42.015
bonds (distance) P-C4' energy: -49.180
flat angles C4'-P-C4' energy: -48.976
flat angles P-C4'-P energy: -27.075
tors. eta vs tors. theta energy: -62.446
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: 9, replica: 7
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -675.468119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.468119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.764231 (E_RNA)
where:
Base-Base interactions energy: -453.980
where: short stacking energy: -170.095
Base-Backbone interact. energy: -0.761
local terms energy: -223.022984
where:
bonds (distance) C4'-P energy: -47.815
bonds (distance) P-C4' energy: -50.139
flat angles C4'-P-C4' energy: -41.767
flat angles P-C4'-P energy: -32.774
tors. eta vs tors. theta energy: -50.527
Dist. restrs. and SS energy: 2.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -669.334435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.334435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.769259 (E_RNA)
where:
Base-Base interactions energy: -477.899
where: short stacking energy: -192.695
Base-Backbone interact. energy: -0.810
local terms energy: -193.060635
where:
bonds (distance) C4'-P energy: -38.689
bonds (distance) P-C4' energy: -30.280
flat angles C4'-P-C4' energy: -42.444
flat angles P-C4'-P energy: -30.962
tors. eta vs tors. theta energy: -50.686
Dist. restrs. and SS energy: 2.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -941.726689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.726689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.205886 (E_RNA)
where:
Base-Base interactions energy: -649.116
where: short stacking energy: -268.370
Base-Backbone interact. energy: -0.230
local terms energy: -292.860074
where:
bonds (distance) C4'-P energy: -56.551
bonds (distance) P-C4' energy: -57.197
flat angles C4'-P-C4' energy: -55.630
flat angles P-C4'-P energy: -46.816
tors. eta vs tors. theta energy: -76.666
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -917.927982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.927982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.513522 (E_RNA)
where:
Base-Base interactions energy: -649.474
where: short stacking energy: -278.072
Base-Backbone interact. energy: -1.129
local terms energy: -267.910840
where:
bonds (distance) C4'-P energy: -45.252
bonds (distance) P-C4' energy: -50.753
flat angles C4'-P-C4' energy: -54.453
flat angles P-C4'-P energy: -40.344
tors. eta vs tors. theta energy: -77.110
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: 3, replica: 9
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -907.406317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.406317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.894822 (E_RNA)
where:
Base-Base interactions energy: -631.265
where: short stacking energy: -268.862
Base-Backbone interact. energy: -0.733
local terms energy: -275.897394
where:
bonds (distance) C4'-P energy: -45.183
bonds (distance) P-C4' energy: -55.168
flat angles C4'-P-C4' energy: -57.680
flat angles P-C4'-P energy: -41.997
tors. eta vs tors. theta energy: -75.869
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -850.402416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.402416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.773694 (E_RNA)
where:
Base-Base interactions energy: -598.462
where: short stacking energy: -256.909
Base-Backbone interact. energy: 0.602
local terms energy: -252.914017
where:
bonds (distance) C4'-P energy: -45.249
bonds (distance) P-C4' energy: -39.250
flat angles C4'-P-C4' energy: -57.482
flat angles P-C4'-P energy: -36.983
tors. eta vs tors. theta energy: -73.950
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -852.791077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.791077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.305740 (E_RNA)
where:
Base-Base interactions energy: -609.278
where: short stacking energy: -250.564
Base-Backbone interact. energy: -0.256
local terms energy: -243.771832
where:
bonds (distance) C4'-P energy: -38.506
bonds (distance) P-C4' energy: -46.335
flat angles C4'-P-C4' energy: -55.430
flat angles P-C4'-P energy: -38.896
tors. eta vs tors. theta energy: -64.605
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -814.638286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.638286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.179947 (E_RNA)
where:
Base-Base interactions energy: -573.182
where: short stacking energy: -229.158
Base-Backbone interact. energy: 0.730
local terms energy: -243.727639
where:
bonds (distance) C4'-P energy: -51.550
bonds (distance) P-C4' energy: -50.448
flat angles C4'-P-C4' energy: -49.310
flat angles P-C4'-P energy: -33.498
tors. eta vs tors. theta energy: -58.923
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: 6
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -785.972341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.972341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.539437 (E_RNA)
where:
Base-Base interactions energy: -571.790
where: short stacking energy: -211.931
Base-Backbone interact. energy: -0.130
local terms energy: -214.619122
where:
bonds (distance) C4'-P energy: -33.815
bonds (distance) P-C4' energy: -46.587
flat angles C4'-P-C4' energy: -57.655
flat angles P-C4'-P energy: -21.987
tors. eta vs tors. theta energy: -54.574
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -742.165855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.165855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.250362 (E_RNA)
where:
Base-Base interactions energy: -520.824
where: short stacking energy: -204.353
Base-Backbone interact. energy: -0.278
local terms energy: -225.149114
where:
bonds (distance) C4'-P energy: -44.835
bonds (distance) P-C4' energy: -41.753
flat angles C4'-P-C4' energy: -48.024
flat angles P-C4'-P energy: -33.346
tors. eta vs tors. theta energy: -57.191
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: 9, replica: 1
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -735.879048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.879048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.254710 (E_RNA)
where:
Base-Base interactions energy: -524.057
where: short stacking energy: -197.459
Base-Backbone interact. energy: 2.448
local terms energy: -216.645362
where:
bonds (distance) C4'-P energy: -41.909
bonds (distance) P-C4' energy: -51.989
flat angles C4'-P-C4' energy: -46.462
flat angles P-C4'-P energy: -25.248
tors. eta vs tors. theta energy: -51.038
Dist. restrs. and SS energy: 2.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -664.544288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.544288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.689254 (E_RNA)
where:
Base-Base interactions energy: -461.548
where: short stacking energy: -175.319
Base-Backbone interact. energy: 0.786
local terms energy: -204.927731
where:
bonds (distance) C4'-P energy: -39.783
bonds (distance) P-C4' energy: -40.830
flat angles C4'-P-C4' energy: -51.426
flat angles P-C4'-P energy: -27.280
tors. eta vs tors. theta energy: -45.609
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: 1, replica: 5
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -937.919298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.919298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.307075 (E_RNA)
where:
Base-Base interactions energy: -672.233
where: short stacking energy: -283.675
Base-Backbone interact. energy: -0.014
local terms energy: -266.059369
where:
bonds (distance) C4'-P energy: -47.320
bonds (distance) P-C4' energy: -43.190
flat angles C4'-P-C4' energy: -57.291
flat angles P-C4'-P energy: -36.629
tors. eta vs tors. theta energy: -81.629
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: 2, replica: 10
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -902.187481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.187481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.033442 (E_RNA)
where:
Base-Base interactions energy: -631.158
where: short stacking energy: -273.016
Base-Backbone interact. energy: 0.324
local terms energy: -272.199949
where:
bonds (distance) C4'-P energy: -42.954
bonds (distance) P-C4' energy: -45.371
flat angles C4'-P-C4' energy: -62.829
flat angles P-C4'-P energy: -38.978
tors. eta vs tors. theta energy: -82.068
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -880.704572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.704572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.603857 (E_RNA)
where:
Base-Base interactions energy: -613.201
where: short stacking energy: -261.889
Base-Backbone interact. energy: -1.650
local terms energy: -266.752562
where:
bonds (distance) C4'-P energy: -49.646
bonds (distance) P-C4' energy: -51.990
flat angles C4'-P-C4' energy: -54.921
flat angles P-C4'-P energy: -36.643
tors. eta vs tors. theta energy: -73.552
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: 3
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -849.856363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.856363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.542543 (E_RNA)
where:
Base-Base interactions energy: -592.164
where: short stacking energy: -238.279
Base-Backbone interact. energy: -0.529
local terms energy: -257.849631
where:
bonds (distance) C4'-P energy: -45.492
bonds (distance) P-C4' energy: -53.022
flat angles C4'-P-C4' energy: -56.605
flat angles P-C4'-P energy: -33.670
tors. eta vs tors. theta energy: -69.061
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: 2
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -839.426689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.426689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.871557 (E_RNA)
where:
Base-Base interactions energy: -597.874
where: short stacking energy: -248.370
Base-Backbone interact. energy: -1.110
local terms energy: -240.887457
where:
bonds (distance) C4'-P energy: -45.783
bonds (distance) P-C4' energy: -53.562
flat angles C4'-P-C4' energy: -40.770
flat angles P-C4'-P energy: -36.090
tors. eta vs tors. theta energy: -64.682
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -825.839845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.839845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.558784 (E_RNA)
where:
Base-Base interactions energy: -603.080
where: short stacking energy: -246.674
Base-Backbone interact. energy: -0.661
local terms energy: -222.817887
where:
bonds (distance) C4'-P energy: -42.388
bonds (distance) P-C4' energy: -39.125
flat angles C4'-P-C4' energy: -52.675
flat angles P-C4'-P energy: -27.911
tors. eta vs tors. theta energy: -60.719
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: 7, replica: 7
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -792.058955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.058955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.557334 (E_RNA)
where:
Base-Base interactions energy: -559.322
where: short stacking energy: -218.563
Base-Backbone interact. energy: -0.563
local terms energy: -233.672548
where:
bonds (distance) C4'-P energy: -40.961
bonds (distance) P-C4' energy: -46.483
flat angles C4'-P-C4' energy: -46.643
flat angles P-C4'-P energy: -34.742
tors. eta vs tors. theta energy: -64.843
Dist. restrs. and SS energy: 1.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -782.976610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.976610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.411201 (E_RNA)
where:
Base-Base interactions energy: -561.174
where: short stacking energy: -224.577
Base-Backbone interact. energy: -1.969
local terms energy: -221.268379
where:
bonds (distance) C4'-P energy: -37.264
bonds (distance) P-C4' energy: -51.263
flat angles C4'-P-C4' energy: -51.549
flat angles P-C4'-P energy: -22.077
tors. eta vs tors. theta energy: -59.115
Dist. restrs. and SS energy: 1.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -728.714825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.714825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.609306 (E_RNA)
where:
Base-Base interactions energy: -507.395
where: short stacking energy: -212.990
Base-Backbone interact. energy: -1.865
local terms energy: -220.349263
where:
bonds (distance) C4'-P energy: -33.675
bonds (distance) P-C4' energy: -45.524
flat angles C4'-P-C4' energy: -61.271
flat angles P-C4'-P energy: -19.057
tors. eta vs tors. theta energy: -60.822
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: 10, replica: 4
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -641.365128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.365128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.001690 (E_RNA)
where:
Base-Base interactions energy: -435.742
where: short stacking energy: -175.378
Base-Backbone interact. energy: -1.377
local terms energy: -213.882634
where:
bonds (distance) C4'-P energy: -45.942
bonds (distance) P-C4' energy: -40.559
flat angles C4'-P-C4' energy: -52.629
flat angles P-C4'-P energy: -32.986
tors. eta vs tors. theta energy: -41.766
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: 1, replica: 5
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -917.046961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.046961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.224483 (E_RNA)
where:
Base-Base interactions energy: -631.114
where: short stacking energy: -272.352
Base-Backbone interact. energy: -0.103
local terms energy: -286.007566
where:
bonds (distance) C4'-P energy: -49.772
bonds (distance) P-C4' energy: -56.792
flat angles C4'-P-C4' energy: -56.563
flat angles P-C4'-P energy: -41.014
tors. eta vs tors. theta energy: -81.867
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -908.896847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.896847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.187961 (E_RNA)
where:
Base-Base interactions energy: -650.571
where: short stacking energy: -277.880
Base-Backbone interact. energy: -0.473
local terms energy: -258.143220
where:
bonds (distance) C4'-P energy: -49.384
bonds (distance) P-C4' energy: -47.989
flat angles C4'-P-C4' energy: -56.539
flat angles P-C4'-P energy: -29.512
tors. eta vs tors. theta energy: -74.719
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: 10
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -884.893024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.893024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.209769 (E_RNA)
where:
Base-Base interactions energy: -635.598
where: short stacking energy: -256.566
Base-Backbone interact. energy: -0.106
local terms energy: -249.506124
where:
bonds (distance) C4'-P energy: -46.599
bonds (distance) P-C4' energy: -44.196
flat angles C4'-P-C4' energy: -52.419
flat angles P-C4'-P energy: -40.675
tors. eta vs tors. theta energy: -65.616
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -848.759103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.759103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.416700 (E_RNA)
where:
Base-Base interactions energy: -601.688
where: short stacking energy: -231.818
Base-Backbone interact. energy: 2.505
local terms energy: -252.234063
where:
bonds (distance) C4'-P energy: -47.786
bonds (distance) P-C4' energy: -52.263
flat angles C4'-P-C4' energy: -49.015
flat angles P-C4'-P energy: -32.561
tors. eta vs tors. theta energy: -70.608
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: 5, replica: 2
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -844.923885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.923885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.568866 (E_RNA)
where:
Base-Base interactions energy: -596.659
where: short stacking energy: -252.317
Base-Backbone interact. energy: 1.247
local terms energy: -250.156084
where:
bonds (distance) C4'-P energy: -40.621
bonds (distance) P-C4' energy: -48.307
flat angles C4'-P-C4' energy: -58.420
flat angles P-C4'-P energy: -31.997
tors. eta vs tors. theta energy: -70.811
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: 6, replica: 8
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -832.623116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.623116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.227419 (E_RNA)
where:
Base-Base interactions energy: -584.390
where: short stacking energy: -243.918
Base-Backbone interact. energy: -1.565
local terms energy: -248.272519
where:
bonds (distance) C4'-P energy: -43.468
bonds (distance) P-C4' energy: -49.374
flat angles C4'-P-C4' energy: -51.919
flat angles P-C4'-P energy: -32.489
tors. eta vs tors. theta energy: -71.023
Dist. restrs. and SS energy: 1.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -778.107768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.107768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.968293 (E_RNA)
where:
Base-Base interactions energy: -548.926
where: short stacking energy: -209.175
Base-Backbone interact. energy: -1.212
local terms energy: -229.829613
where:
bonds (distance) C4'-P energy: -40.512
bonds (distance) P-C4' energy: -46.477
flat angles C4'-P-C4' energy: -48.108
flat angles P-C4'-P energy: -34.281
tors. eta vs tors. theta energy: -60.452
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: 1
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -741.199066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.199066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.507234 (E_RNA)
where:
Base-Base interactions energy: -521.653
where: short stacking energy: -189.619
Base-Backbone interact. energy: 0.444
local terms energy: -221.299116
where:
bonds (distance) C4'-P energy: -43.209
bonds (distance) P-C4' energy: -40.133
flat angles C4'-P-C4' energy: -54.084
flat angles P-C4'-P energy: -34.317
tors. eta vs tors. theta energy: -49.557
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: 9, replica: 6
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -729.831983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.831983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.227592 (E_RNA)
where:
Base-Base interactions energy: -522.890
where: short stacking energy: -206.884
Base-Backbone interact. energy: -1.195
local terms energy: -207.143258
where:
bonds (distance) C4'-P energy: -35.783
bonds (distance) P-C4' energy: -46.197
flat angles C4'-P-C4' energy: -49.373
flat angles P-C4'-P energy: -30.090
tors. eta vs tors. theta energy: -45.700
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: 10, replica: 4
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -643.428702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.428702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.534797 (E_RNA)
where:
Base-Base interactions energy: -455.956
where: short stacking energy: -182.917
Base-Backbone interact. energy: -0.937
local terms energy: -191.641598
where:
bonds (distance) C4'-P energy: -35.351
bonds (distance) P-C4' energy: -30.783
flat angles C4'-P-C4' energy: -54.245
flat angles P-C4'-P energy: -21.289
tors. eta vs tors. theta energy: -49.975
Dist. restrs. and SS energy: 5.106 (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: 9
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -930.487545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.487545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.928707 (E_RNA)
where:
Base-Base interactions energy: -662.565
where: short stacking energy: -278.417
Base-Backbone interact. energy: 0.670
local terms energy: -269.033623
where:
bonds (distance) C4'-P energy: -49.537
bonds (distance) P-C4' energy: -58.871
flat angles C4'-P-C4' energy: -53.323
flat angles P-C4'-P energy: -34.300
tors. eta vs tors. theta energy: -73.002
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: 2, replica: 5
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -915.467922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.467922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.449168 (E_RNA)
where:
Base-Base interactions energy: -638.169
where: short stacking energy: -268.882
Base-Backbone interact. energy: -1.029
local terms energy: -277.251084
where:
bonds (distance) C4'-P energy: -52.683
bonds (distance) P-C4' energy: -49.707
flat angles C4'-P-C4' energy: -53.994
flat angles P-C4'-P energy: -43.684
tors. eta vs tors. theta energy: -77.182
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: 3, replica: 10
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -893.131749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.131749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.066614 (E_RNA)
where:
Base-Base interactions energy: -621.968
where: short stacking energy: -265.362
Base-Backbone interact. energy: -0.109
local terms energy: -271.989339
where:
bonds (distance) C4'-P energy: -49.400
bonds (distance) P-C4' energy: -47.852
flat angles C4'-P-C4' energy: -56.847
flat angles P-C4'-P energy: -37.933
tors. eta vs tors. theta energy: -79.957
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: 4, replica: 3
=====================================
Write number: 218
Temperature: 1.050000
Total energy: -842.444543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.444543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.030027 (E_RNA)
where:
Base-Base interactions energy: -589.620
where: short stacking energy: -250.582
Base-Backbone interact. energy: -0.288
local terms energy: -254.122533
where:
bonds (distance) C4'-P energy: -44.783
bonds (distance) P-C4' energy: -50.615
flat angles C4'-P-C4' energy: -50.888
flat angles P-C4'-P energy: -39.325
tors. eta vs tors. theta energy: -68.511
Dist. restrs. and SS energy: 1.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -869.262219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.262219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.784682 (E_RNA)
where:
Base-Base interactions energy: -617.957
where: short stacking energy: -252.829
Base-Backbone interact. energy: -0.392
local terms energy: -251.434958
where:
bonds (distance) C4'-P energy: -45.918
bonds (distance) P-C4' energy: -41.895
flat angles C4'-P-C4' energy: -53.375
flat angles P-C4'-P energy: -37.637
tors. eta vs tors. theta energy: -72.609
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: 6, replica: 8
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -823.034798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.034798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.720165 (E_RNA)
where:
Base-Base interactions energy: -576.951
where: short stacking energy: -232.785
Base-Backbone interact. energy: -0.113
local terms energy: -246.656129
where:
bonds (distance) C4'-P energy: -39.830
bonds (distance) P-C4' energy: -49.179
flat angles C4'-P-C4' energy: -50.274
flat angles P-C4'-P energy: -38.469
tors. eta vs tors. theta energy: -68.904
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: 1
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -759.740389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.740389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.340893 (E_RNA)
where:
Base-Base interactions energy: -536.881
where: short stacking energy: -217.270
Base-Backbone interact. energy: -0.609
local terms energy: -223.851077
where:
bonds (distance) C4'-P energy: -51.846
bonds (distance) P-C4' energy: -34.043
flat angles C4'-P-C4' energy: -39.012
flat angles P-C4'-P energy: -39.195
tors. eta vs tors. theta energy: -59.755
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: 8, replica: 7
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -746.056512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.056512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.859772 (E_RNA)
where:
Base-Base interactions energy: -529.401
where: short stacking energy: -213.190
Base-Backbone interact. energy: 0.954
local terms energy: -220.412804
where:
bonds (distance) C4'-P energy: -41.845
bonds (distance) P-C4' energy: -44.447
flat angles C4'-P-C4' energy: -42.089
flat angles P-C4'-P energy: -35.348
tors. eta vs tors. theta energy: -56.684
Dist. restrs. and SS energy: 2.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -726.389852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.389852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.674427 (E_RNA)
where:
Base-Base interactions energy: -517.735
where: short stacking energy: -193.146
Base-Backbone interact. energy: 2.728
local terms energy: -212.668096
where:
bonds (distance) C4'-P energy: -37.358
bonds (distance) P-C4' energy: -38.989
flat angles C4'-P-C4' energy: -49.420
flat angles P-C4'-P energy: -36.002
tors. eta vs tors. theta energy: -50.899
Dist. restrs. and SS energy: 1.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -659.471091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.471091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.619455 (E_RNA)
where:
Base-Base interactions energy: -467.138
where: short stacking energy: -185.065
Base-Backbone interact. energy: -0.866
local terms energy: -192.616228
where:
bonds (distance) C4'-P energy: -30.570
bonds (distance) P-C4' energy: -42.403
flat angles C4'-P-C4' energy: -45.648
flat angles P-C4'-P energy: -31.118
tors. eta vs tors. theta energy: -42.877
Dist. restrs. and SS energy: 1.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -925.244298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.244298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.860267 (E_RNA)
where:
Base-Base interactions energy: -649.504
where: short stacking energy: -269.386
Base-Backbone interact. energy: -1.925
local terms energy: -274.430752
where:
bonds (distance) C4'-P energy: -48.776
bonds (distance) P-C4' energy: -51.071
flat angles C4'-P-C4' energy: -55.540
flat angles P-C4'-P energy: -44.818
tors. eta vs tors. theta energy: -74.226
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -911.075201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.075201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.548893 (E_RNA)
where:
Base-Base interactions energy: -626.053
where: short stacking energy: -264.954
Base-Backbone interact. energy: -0.616
local terms energy: -284.879645
where:
bonds (distance) C4'-P energy: -55.224
bonds (distance) P-C4' energy: -49.398
flat angles C4'-P-C4' energy: -59.365
flat angles P-C4'-P energy: -45.681
tors. eta vs tors. theta energy: -75.212
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: 3, replica: 10
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -900.618855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.618855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.920449 (E_RNA)
where:
Base-Base interactions energy: -628.018
where: short stacking energy: -262.687
Base-Backbone interact. energy: -0.830
local terms energy: -272.071710
where:
bonds (distance) C4'-P energy: -47.583
bonds (distance) P-C4' energy: -53.768
flat angles C4'-P-C4' energy: -55.414
flat angles P-C4'-P energy: -36.094
tors. eta vs tors. theta energy: -79.213
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -845.933696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.933696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.893334 (E_RNA)
where:
Base-Base interactions energy: -617.504
where: short stacking energy: -231.389
Base-Backbone interact. energy: -1.027
local terms energy: -228.362464
where:
bonds (distance) C4'-P energy: -38.632
bonds (distance) P-C4' energy: -49.713
flat angles C4'-P-C4' energy: -48.250
flat angles P-C4'-P energy: -35.596
tors. eta vs tors. theta energy: -56.171
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: 219
Temperature: 1.100000
Total energy: -858.100973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.100973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.017476 (E_RNA)
where:
Base-Base interactions energy: -605.498
where: short stacking energy: -240.724
Base-Backbone interact. energy: -0.738
local terms energy: -252.781171
where:
bonds (distance) C4'-P energy: -44.385
bonds (distance) P-C4' energy: -47.624
flat angles C4'-P-C4' energy: -51.428
flat angles P-C4'-P energy: -35.162
tors. eta vs tors. theta energy: -74.182
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: 8
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -816.216294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.216294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.007177 (E_RNA)
where:
Base-Base interactions energy: -584.594
where: short stacking energy: -229.766
Base-Backbone interact. energy: 0.028
local terms energy: -232.441786
where:
bonds (distance) C4'-P energy: -38.264
bonds (distance) P-C4' energy: -42.004
flat angles C4'-P-C4' energy: -55.490
flat angles P-C4'-P energy: -31.933
tors. eta vs tors. theta energy: -64.752
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: 7, replica: 1
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -777.950906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.950906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.007661 (E_RNA)
where:
Base-Base interactions energy: -548.061
where: short stacking energy: -215.772
Base-Backbone interact. energy: 1.021
local terms energy: -231.967201
where:
bonds (distance) C4'-P energy: -40.391
bonds (distance) P-C4' energy: -48.923
flat angles C4'-P-C4' energy: -46.360
flat angles P-C4'-P energy: -39.951
tors. eta vs tors. theta energy: -56.342
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: 8, replica: 6
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -751.534262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.534262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.228973 (E_RNA)
where:
Base-Base interactions energy: -536.650
where: short stacking energy: -218.377
Base-Backbone interact. energy: -0.127
local terms energy: -215.452208
where:
bonds (distance) C4'-P energy: -39.791
bonds (distance) P-C4' energy: -33.498
flat angles C4'-P-C4' energy: -53.314
flat angles P-C4'-P energy: -35.432
tors. eta vs tors. theta energy: -53.418
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -740.312122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.312122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.144697 (E_RNA)
where:
Base-Base interactions energy: -532.923
where: short stacking energy: -214.316
Base-Backbone interact. energy: -0.358
local terms energy: -207.863418
where:
bonds (distance) C4'-P energy: -39.067
bonds (distance) P-C4' energy: -34.921
flat angles C4'-P-C4' energy: -40.639
flat angles P-C4'-P energy: -40.934
tors. eta vs tors. theta energy: -52.303
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -656.779399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.779399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.678348 (E_RNA)
where:
Base-Base interactions energy: -472.532
where: short stacking energy: -205.297
Base-Backbone interact. energy: 0.493
local terms energy: -187.638974
where:
bonds (distance) C4'-P energy: -40.799
bonds (distance) P-C4' energy: -29.866
flat angles C4'-P-C4' energy: -41.366
flat angles P-C4'-P energy: -25.490
tors. eta vs tors. theta energy: -50.119
Dist. restrs. and SS energy: 2.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -915.395490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.395490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.273038 (E_RNA)
where:
Base-Base interactions energy: -628.333
where: short stacking energy: -265.226
Base-Backbone interact. energy: -0.209
local terms energy: -287.730199
where:
bonds (distance) C4'-P energy: -50.732
bonds (distance) P-C4' energy: -56.326
flat angles C4'-P-C4' energy: -63.328
flat angles P-C4'-P energy: -36.664
tors. eta vs tors. theta energy: -80.681
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: 2, replica: 5
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -898.240352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.240352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.789150 (E_RNA)
where:
Base-Base interactions energy: -626.776
where: short stacking energy: -251.817
Base-Backbone interact. energy: -0.283
local terms energy: -271.730039
where:
bonds (distance) C4'-P energy: -51.205
bonds (distance) P-C4' energy: -55.696
flat angles C4'-P-C4' energy: -53.026
flat angles P-C4'-P energy: -40.228
tors. eta vs tors. theta energy: -71.575
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -883.307812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.307812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.955719 (E_RNA)
where:
Base-Base interactions energy: -619.987
where: short stacking energy: -253.722
Base-Backbone interact. energy: -0.045
local terms energy: -263.923444
where:
bonds (distance) C4'-P energy: -49.974
bonds (distance) P-C4' energy: -47.382
flat angles C4'-P-C4' energy: -48.301
flat angles P-C4'-P energy: -42.833
tors. eta vs tors. theta energy: -75.433
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: 4, replica: 3
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -873.552433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.552433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.305541 (E_RNA)
where:
Base-Base interactions energy: -629.835
where: short stacking energy: -255.997
Base-Backbone interact. energy: 0.428
local terms energy: -244.897745
where:
bonds (distance) C4'-P energy: -48.285
bonds (distance) P-C4' energy: -42.380
flat angles C4'-P-C4' energy: -54.273
flat angles P-C4'-P energy: -34.304
tors. eta vs tors. theta energy: -65.654
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: 2
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -863.346609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.346609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.309896 (E_RNA)
where:
Base-Base interactions energy: -599.898
where: short stacking energy: -238.993
Base-Backbone interact. energy: -0.716
local terms energy: -263.695763
where:
bonds (distance) C4'-P energy: -43.042
bonds (distance) P-C4' energy: -54.697
flat angles C4'-P-C4' energy: -57.559
flat angles P-C4'-P energy: -36.187
tors. eta vs tors. theta energy: -72.211
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: 8
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -812.419240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.419240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.669299 (E_RNA)
where:
Base-Base interactions energy: -573.409
where: short stacking energy: -241.084
Base-Backbone interact. energy: -1.338
local terms energy: -237.923098
where:
bonds (distance) C4'-P energy: -42.971
bonds (distance) P-C4' energy: -52.194
flat angles C4'-P-C4' energy: -48.100
flat angles P-C4'-P energy: -31.025
tors. eta vs tors. theta energy: -63.634
Dist. restrs. and SS energy: 0.250 (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: 1
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -762.084116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.084116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.961969 (E_RNA)
where:
Base-Base interactions energy: -535.354
where: short stacking energy: -210.419
Base-Backbone interact. energy: -0.402
local terms energy: -227.206220
where:
bonds (distance) C4'-P energy: -51.230
bonds (distance) P-C4' energy: -48.237
flat angles C4'-P-C4' energy: -46.090
flat angles P-C4'-P energy: -19.631
tors. eta vs tors. theta energy: -62.018
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: 6
=====================================
Write number: 220
Temperature: 1.250000
Total energy: -742.346242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.346242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.121023 (E_RNA)
where:
Base-Base interactions energy: -516.604
where: short stacking energy: -213.195
Base-Backbone interact. energy: 1.029
local terms energy: -227.546062
where:
bonds (distance) C4'-P energy: -44.639
bonds (distance) P-C4' energy: -51.443
flat angles C4'-P-C4' energy: -49.381
flat angles P-C4'-P energy: -26.964
tors. eta vs tors. theta energy: -55.119
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: 9, replica: 7
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -744.436206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.436206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.174884 (E_RNA)
where:
Base-Base interactions energy: -518.155
where: short stacking energy: -201.883
Base-Backbone interact. energy: -1.461
local terms energy: -227.558067
where:
bonds (distance) C4'-P energy: -48.023
bonds (distance) P-C4' energy: -52.528
flat angles C4'-P-C4' energy: -44.569
flat angles P-C4'-P energy: -27.632
tors. eta vs tors. theta energy: -54.807
Dist. restrs. and SS energy: 2.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -661.944907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.944907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.951322 (E_RNA)
where:
Base-Base interactions energy: -462.533
where: short stacking energy: -191.092
Base-Backbone interact. energy: -1.861
local terms energy: -201.558151
where:
bonds (distance) C4'-P energy: -44.502
bonds (distance) P-C4' energy: -36.114
flat angles C4'-P-C4' energy: -52.198
flat angles P-C4'-P energy: -20.483
tors. eta vs tors. theta energy: -48.261
Dist. restrs. and SS energy: 4.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -930.811396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.811396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.247510 (E_RNA)
where:
Base-Base interactions energy: -643.337
where: short stacking energy: -263.668
Base-Backbone interact. energy: -1.353
local terms energy: -286.556777
where:
bonds (distance) C4'-P energy: -57.308
bonds (distance) P-C4' energy: -48.698
flat angles C4'-P-C4' energy: -57.868
flat angles P-C4'-P energy: -40.507
tors. eta vs tors. theta energy: -82.176
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: 5
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -913.146156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.146156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.713473 (E_RNA)
where:
Base-Base interactions energy: -638.819
where: short stacking energy: -258.301
Base-Backbone interact. energy: -1.609
local terms energy: -273.285740
where:
bonds (distance) C4'-P energy: -53.470
bonds (distance) P-C4' energy: -56.535
flat angles C4'-P-C4' energy: -59.365
flat angles P-C4'-P energy: -30.939
tors. eta vs tors. theta energy: -72.977
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: 3, replica: 10
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -885.316306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.316306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.807106 (E_RNA)
where:
Base-Base interactions energy: -608.431
where: short stacking energy: -257.867
Base-Backbone interact. energy: -0.571
local terms energy: -276.804345
where:
bonds (distance) C4'-P energy: -45.484
bonds (distance) P-C4' energy: -44.772
flat angles C4'-P-C4' energy: -62.504
flat angles P-C4'-P energy: -47.408
tors. eta vs tors. theta energy: -76.637
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -855.850937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.850937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.045116 (E_RNA)
where:
Base-Base interactions energy: -595.121
where: short stacking energy: -247.490
Base-Backbone interact. energy: -0.622
local terms energy: -260.301739
where:
bonds (distance) C4'-P energy: -56.863
bonds (distance) P-C4' energy: -43.245
flat angles C4'-P-C4' energy: -53.906
flat angles P-C4'-P energy: -34.717
tors. eta vs tors. theta energy: -71.572
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: 5, replica: 3
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -842.825398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.825398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.276280 (E_RNA)
where:
Base-Base interactions energy: -600.836
where: short stacking energy: -245.892
Base-Backbone interact. energy: -0.208
local terms energy: -242.231869
where:
bonds (distance) C4'-P energy: -42.639
bonds (distance) P-C4' energy: -38.521
flat angles C4'-P-C4' energy: -55.708
flat angles P-C4'-P energy: -37.371
tors. eta vs tors. theta energy: -67.993
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -794.951401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.951401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.662925 (E_RNA)
where:
Base-Base interactions energy: -565.758
where: short stacking energy: -230.234
Base-Backbone interact. energy: -0.906
local terms energy: -231.999156
where:
bonds (distance) C4'-P energy: -47.367
bonds (distance) P-C4' energy: -35.516
flat angles C4'-P-C4' energy: -48.520
flat angles P-C4'-P energy: -37.270
tors. eta vs tors. theta energy: -63.325
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: 8
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -807.015948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.015948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.750317 (E_RNA)
where:
Base-Base interactions energy: -573.581
where: short stacking energy: -241.591
Base-Backbone interact. energy: -0.431
local terms energy: -233.738118
where:
bonds (distance) C4'-P energy: -39.106
bonds (distance) P-C4' energy: -42.719
flat angles C4'-P-C4' energy: -56.348
flat angles P-C4'-P energy: -28.015
tors. eta vs tors. theta energy: -67.551
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: 8, replica: 6
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -761.402747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.402747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.540634 (E_RNA)
where:
Base-Base interactions energy: -526.644
where: short stacking energy: -219.745
Base-Backbone interact. energy: -0.420
local terms energy: -236.477430
where:
bonds (distance) C4'-P energy: -42.443
bonds (distance) P-C4' energy: -47.708
flat angles C4'-P-C4' energy: -45.749
flat angles P-C4'-P energy: -31.843
tors. eta vs tors. theta energy: -68.734
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: 7
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -717.457055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.457055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.853864 (E_RNA)
where:
Base-Base interactions energy: -503.077
where: short stacking energy: -197.758
Base-Backbone interact. energy: -0.466
local terms energy: -215.310931
where:
bonds (distance) C4'-P energy: -30.100
bonds (distance) P-C4' energy: -40.827
flat angles C4'-P-C4' energy: -53.164
flat angles P-C4'-P energy: -36.500
tors. eta vs tors. theta energy: -54.719
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: 10, replica: 4
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -658.606171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.606171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.570039 (E_RNA)
where:
Base-Base interactions energy: -473.314
where: short stacking energy: -178.909
Base-Backbone interact. energy: -0.699
local terms energy: -185.557046
where:
bonds (distance) C4'-P energy: -29.881
bonds (distance) P-C4' energy: -45.283
flat angles C4'-P-C4' energy: -49.965
flat angles P-C4'-P energy: -19.076
tors. eta vs tors. theta energy: -41.351
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -927.387254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.387254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.066813 (E_RNA)
where:
Base-Base interactions energy: -649.264
where: short stacking energy: -286.477
Base-Backbone interact. energy: -2.050
local terms energy: -276.753199
where:
bonds (distance) C4'-P energy: -48.699
bonds (distance) P-C4' energy: -52.087
flat angles C4'-P-C4' energy: -54.839
flat angles P-C4'-P energy: -42.996
tors. eta vs tors. theta energy: -78.132
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: 2, replica: 5
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -908.873359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.873359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.371778 (E_RNA)
where:
Base-Base interactions energy: -629.450
where: short stacking energy: -261.655
Base-Backbone interact. energy: -0.839
local terms energy: -279.082651
where:
bonds (distance) C4'-P energy: -47.370
bonds (distance) P-C4' energy: -50.770
flat angles C4'-P-C4' energy: -63.139
flat angles P-C4'-P energy: -42.583
tors. eta vs tors. theta energy: -75.220
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: 3, replica: 10
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -881.427508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.427508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.022213 (E_RNA)
where:
Base-Base interactions energy: -618.212
where: short stacking energy: -262.504
Base-Backbone interact. energy: -0.423
local terms energy: -263.387273
where:
bonds (distance) C4'-P energy: -51.338
bonds (distance) P-C4' energy: -47.614
flat angles C4'-P-C4' energy: -56.931
flat angles P-C4'-P energy: -31.071
tors. eta vs tors. theta energy: -76.433
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: 222
Temperature: 1.050000
Total energy: -877.774605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.774605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.276443 (E_RNA)
where:
Base-Base interactions energy: -606.647
where: short stacking energy: -259.931
Base-Backbone interact. energy: -0.029
local terms energy: -271.600007
where:
bonds (distance) C4'-P energy: -42.686
bonds (distance) P-C4' energy: -56.968
flat angles C4'-P-C4' energy: -57.755
flat angles P-C4'-P energy: -34.061
tors. eta vs tors. theta energy: -80.128
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: 5, replica: 1
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -832.237178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.237178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.724523 (E_RNA)
where:
Base-Base interactions energy: -580.137
where: short stacking energy: -240.550
Base-Backbone interact. energy: 1.007
local terms energy: -253.594227
where:
bonds (distance) C4'-P energy: -39.081
bonds (distance) P-C4' energy: -54.580
flat angles C4'-P-C4' energy: -54.058
flat angles P-C4'-P energy: -31.615
tors. eta vs tors. theta energy: -74.259
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: 3
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -831.128384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.128384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.777612 (E_RNA)
where:
Base-Base interactions energy: -585.851
where: short stacking energy: -237.090
Base-Backbone interact. energy: -0.607
local terms energy: -245.320046
where:
bonds (distance) C4'-P energy: -45.823
bonds (distance) P-C4' energy: -42.881
flat angles C4'-P-C4' energy: -54.709
flat angles P-C4'-P energy: -31.785
tors. eta vs tors. theta energy: -70.122
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -800.378438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.378438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.744400 (E_RNA)
where:
Base-Base interactions energy: -549.458
where: short stacking energy: -225.842
Base-Backbone interact. energy: -0.148
local terms energy: -252.138864
where:
bonds (distance) C4'-P energy: -49.238
bonds (distance) P-C4' energy: -48.593
flat angles C4'-P-C4' energy: -59.366
flat angles P-C4'-P energy: -32.496
tors. eta vs tors. theta energy: -62.446
Dist. restrs. and SS energy: 1.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -759.694883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.694883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.599969 (E_RNA)
where:
Base-Base interactions energy: -525.574
where: short stacking energy: -203.353
Base-Backbone interact. energy: -2.299
local terms energy: -232.727642
where:
bonds (distance) C4'-P energy: -40.596
bonds (distance) P-C4' energy: -48.069
flat angles C4'-P-C4' energy: -57.077
flat angles P-C4'-P energy: -28.189
tors. eta vs tors. theta energy: -58.796
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -740.019756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.019756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.070730 (E_RNA)
where:
Base-Base interactions energy: -526.146
where: short stacking energy: -207.779
Base-Backbone interact. energy: -0.468
local terms energy: -215.456284
where:
bonds (distance) C4'-P energy: -41.080
bonds (distance) P-C4' energy: -46.635
flat angles C4'-P-C4' energy: -49.347
flat angles P-C4'-P energy: -26.358
tors. eta vs tors. theta energy: -52.037
Dist. restrs. and SS energy: 2.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -666.081949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.081949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.195911 (E_RNA)
where:
Base-Base interactions energy: -472.846
where: short stacking energy: -175.171
Base-Backbone interact. energy: -1.270
local terms energy: -194.079502
where:
bonds (distance) C4'-P energy: -35.265
bonds (distance) P-C4' energy: -47.520
flat angles C4'-P-C4' energy: -44.354
flat angles P-C4'-P energy: -21.697
tors. eta vs tors. theta energy: -45.244
Dist. restrs. and SS energy: 2.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -929.581301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.581301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.529879 (E_RNA)
where:
Base-Base interactions energy: -641.347
where: short stacking energy: -277.004
Base-Backbone interact. energy: -1.487
local terms energy: -287.695934
where:
bonds (distance) C4'-P energy: -57.241
bonds (distance) P-C4' energy: -50.918
flat angles C4'-P-C4' energy: -55.459
flat angles P-C4'-P energy: -43.614
tors. eta vs tors. theta energy: -80.463
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: 2, replica: 5
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -883.143506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.143506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.931513 (E_RNA)
where:
Base-Base interactions energy: -609.637
where: short stacking energy: -265.381
Base-Backbone interact. energy: -0.246
local terms energy: -274.048212
where:
bonds (distance) C4'-P energy: -41.868
bonds (distance) P-C4' energy: -52.415
flat angles C4'-P-C4' energy: -55.995
flat angles P-C4'-P energy: -50.268
tors. eta vs tors. theta energy: -73.502
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: 3, replica: 10
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -903.982783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.982783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.602244 (E_RNA)
where:
Base-Base interactions energy: -637.513
where: short stacking energy: -270.713
Base-Backbone interact. energy: -1.450
local terms energy: -265.639049
where:
bonds (distance) C4'-P energy: -46.545
bonds (distance) P-C4' energy: -50.637
flat angles C4'-P-C4' energy: -57.028
flat angles P-C4'-P energy: -36.460
tors. eta vs tors. theta energy: -74.969
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: 223
Temperature: 1.050000
Total energy: -875.892200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.892200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.472305 (E_RNA)
where:
Base-Base interactions energy: -620.193
where: short stacking energy: -253.693
Base-Backbone interact. energy: 0.880
local terms energy: -257.158542
where:
bonds (distance) C4'-P energy: -39.488
bonds (distance) P-C4' energy: -46.376
flat angles C4'-P-C4' energy: -56.095
flat angles P-C4'-P energy: -41.149
tors. eta vs tors. theta energy: -74.050
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: 5, replica: 1
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -835.910358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.910358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.002804 (E_RNA)
where:
Base-Base interactions energy: -590.039
where: short stacking energy: -239.441
Base-Backbone interact. energy: 2.194
local terms energy: -249.158534
where:
bonds (distance) C4'-P energy: -44.303
bonds (distance) P-C4' energy: -49.334
flat angles C4'-P-C4' energy: -53.635
flat angles P-C4'-P energy: -30.634
tors. eta vs tors. theta energy: -71.253
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: 8
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -839.081476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.081476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.814259 (E_RNA)
where:
Base-Base interactions energy: -585.105
where: short stacking energy: -241.041
Base-Backbone interact. energy: 0.206
local terms energy: -254.915084
where:
bonds (distance) C4'-P energy: -46.355
bonds (distance) P-C4' energy: -46.539
flat angles C4'-P-C4' energy: -58.768
flat angles P-C4'-P energy: -35.441
tors. eta vs tors. theta energy: -67.811
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: 7, replica: 3
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -779.091296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.091296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.569494 (E_RNA)
where:
Base-Base interactions energy: -553.707
where: short stacking energy: -204.730
Base-Backbone interact. energy: -0.652
local terms energy: -225.210142
where:
bonds (distance) C4'-P energy: -42.932
bonds (distance) P-C4' energy: -44.870
flat angles C4'-P-C4' energy: -38.934
flat angles P-C4'-P energy: -38.341
tors. eta vs tors. theta energy: -60.133
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: 8, replica: 7
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -750.399412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.399412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.494217 (E_RNA)
where:
Base-Base interactions energy: -527.863
where: short stacking energy: -224.654
Base-Backbone interact. energy: -0.396
local terms energy: -223.234562
where:
bonds (distance) C4'-P energy: -47.577
bonds (distance) P-C4' energy: -42.073
flat angles C4'-P-C4' energy: -40.957
flat angles P-C4'-P energy: -31.199
tors. eta vs tors. theta energy: -61.430
Dist. restrs. and SS energy: 1.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -713.456697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.456697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.878081 (E_RNA)
where:
Base-Base interactions energy: -500.905
where: short stacking energy: -198.677
Base-Backbone interact. energy: -1.805
local terms energy: -212.168031
where:
bonds (distance) C4'-P energy: -36.478
bonds (distance) P-C4' energy: -43.530
flat angles C4'-P-C4' energy: -46.479
flat angles P-C4'-P energy: -26.693
tors. eta vs tors. theta energy: -58.987
Dist. restrs. and SS energy: 1.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -654.870069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.870069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.737363 (E_RNA)
where:
Base-Base interactions energy: -474.123
where: short stacking energy: -195.279
Base-Backbone interact. energy: -0.185
local terms energy: -182.429051
where:
bonds (distance) C4'-P energy: -27.855
bonds (distance) P-C4' energy: -46.289
flat angles C4'-P-C4' energy: -42.149
flat angles P-C4'-P energy: -25.678
tors. eta vs tors. theta energy: -40.459
Dist. restrs. and SS energy: 1.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -916.459403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.459403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.948806 (E_RNA)
where:
Base-Base interactions energy: -633.803
where: short stacking energy: -279.227
Base-Backbone interact. energy: 0.096
local terms energy: -283.242408
where:
bonds (distance) C4'-P energy: -56.148
bonds (distance) P-C4' energy: -50.040
flat angles C4'-P-C4' energy: -61.562
flat angles P-C4'-P energy: -41.031
tors. eta vs tors. theta energy: -74.462
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -904.758657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.758657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.645431 (E_RNA)
where:
Base-Base interactions energy: -631.581
where: short stacking energy: -264.454
Base-Backbone interact. energy: 0.795
local terms energy: -274.859834
where:
bonds (distance) C4'-P energy: -53.359
bonds (distance) P-C4' energy: -47.488
flat angles C4'-P-C4' energy: -55.546
flat angles P-C4'-P energy: -40.572
tors. eta vs tors. theta energy: -77.894
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: 3, replica: 2
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -896.725697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.725697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.171996 (E_RNA)
where:
Base-Base interactions energy: -634.144
where: short stacking energy: -252.651
Base-Backbone interact. energy: -0.301
local terms energy: -262.727613
where:
bonds (distance) C4'-P energy: -52.489
bonds (distance) P-C4' energy: -50.605
flat angles C4'-P-C4' energy: -49.577
flat angles P-C4'-P energy: -33.772
tors. eta vs tors. theta energy: -76.285
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: 4, replica: 10
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -865.500732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.500732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.970752 (E_RNA)
where:
Base-Base interactions energy: -610.531
where: short stacking energy: -255.015
Base-Backbone interact. energy: -1.146
local terms energy: -255.293785
where:
bonds (distance) C4'-P energy: -53.180
bonds (distance) P-C4' energy: -49.313
flat angles C4'-P-C4' energy: -52.527
flat angles P-C4'-P energy: -26.987
tors. eta vs tors. theta energy: -73.288
Dist. restrs. and SS energy: 1.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -840.510286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.510286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.208322 (E_RNA)
where:
Base-Base interactions energy: -583.233
where: short stacking energy: -233.141
Base-Backbone interact. energy: -1.819
local terms energy: -256.156601
where:
bonds (distance) C4'-P energy: -44.661
bonds (distance) P-C4' energy: -49.159
flat angles C4'-P-C4' energy: -57.254
flat angles P-C4'-P energy: -33.191
tors. eta vs tors. theta energy: -71.892
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: 6, replica: 1
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -816.881037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.881037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.725474 (E_RNA)
where:
Base-Base interactions energy: -570.367
where: short stacking energy: -231.485
Base-Backbone interact. energy: 0.285
local terms energy: -247.643224
where:
bonds (distance) C4'-P energy: -51.825
bonds (distance) P-C4' energy: -42.768
flat angles C4'-P-C4' energy: -50.979
flat angles P-C4'-P energy: -36.248
tors. eta vs tors. theta energy: -65.823
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: 3
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -802.119196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.119196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.669791 (E_RNA)
where:
Base-Base interactions energy: -556.635
where: short stacking energy: -230.456
Base-Backbone interact. energy: -1.298
local terms energy: -244.736984
where:
bonds (distance) C4'-P energy: -44.240
bonds (distance) P-C4' energy: -45.537
flat angles C4'-P-C4' energy: -54.662
flat angles P-C4'-P energy: -31.418
tors. eta vs tors. theta energy: -68.880
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -756.565807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.565807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.926909 (E_RNA)
where:
Base-Base interactions energy: -543.342
where: short stacking energy: -218.999
Base-Backbone interact. energy: -0.902
local terms energy: -212.682410
where:
bonds (distance) C4'-P energy: -38.332
bonds (distance) P-C4' energy: -47.064
flat angles C4'-P-C4' energy: -34.447
flat angles P-C4'-P energy: -40.627
tors. eta vs tors. theta energy: -52.212
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -683.029370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.029370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.561560 (E_RNA)
where:
Base-Base interactions energy: -483.030
where: short stacking energy: -188.701
Base-Backbone interact. energy: -1.534
local terms energy: -200.997635
where:
bonds (distance) C4'-P energy: -47.930
bonds (distance) P-C4' energy: -36.726
flat angles C4'-P-C4' energy: -43.719
flat angles P-C4'-P energy: -20.365
tors. eta vs tors. theta energy: -52.258
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: 10, replica: 6
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -708.654289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.654289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.603325 (E_RNA)
where:
Base-Base interactions energy: -499.979
where: short stacking energy: -193.999
Base-Backbone interact. energy: -2.574
local terms energy: -207.050875
where:
bonds (distance) C4'-P energy: -32.381
bonds (distance) P-C4' energy: -49.369
flat angles C4'-P-C4' energy: -43.527
flat angles P-C4'-P energy: -33.912
tors. eta vs tors. theta energy: -47.861
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: 1, replica: 9
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -924.449227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.449227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.137805 (E_RNA)
where:
Base-Base interactions energy: -641.375
where: short stacking energy: -275.230
Base-Backbone interact. energy: -0.428
local terms energy: -283.333917
where:
bonds (distance) C4'-P energy: -52.186
bonds (distance) P-C4' energy: -55.013
flat angles C4'-P-C4' energy: -62.091
flat angles P-C4'-P energy: -33.249
tors. eta vs tors. theta energy: -80.794
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: 2, replica: 2
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -919.692942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.692942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.470853 (E_RNA)
where:
Base-Base interactions energy: -648.578
where: short stacking energy: -262.229
Base-Backbone interact. energy: -1.853
local terms energy: -270.040017
where:
bonds (distance) C4'-P energy: -50.177
bonds (distance) P-C4' energy: -47.304
flat angles C4'-P-C4' energy: -53.831
flat angles P-C4'-P energy: -46.750
tors. eta vs tors. theta energy: -71.978
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: 5
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -886.843374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.843374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.502766 (E_RNA)
where:
Base-Base interactions energy: -624.822
where: short stacking energy: -267.294
Base-Backbone interact. energy: 1.688
local terms energy: -264.368749
where:
bonds (distance) C4'-P energy: -42.475
bonds (distance) P-C4' energy: -48.816
flat angles C4'-P-C4' energy: -57.479
flat angles P-C4'-P energy: -40.016
tors. eta vs tors. theta energy: -75.583
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: 8
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -860.777047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.777047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.075352 (E_RNA)
where:
Base-Base interactions energy: -613.479
where: short stacking energy: -249.696
Base-Backbone interact. energy: -1.489
local terms energy: -247.106937
where:
bonds (distance) C4'-P energy: -37.988
bonds (distance) P-C4' energy: -46.920
flat angles C4'-P-C4' energy: -55.542
flat angles P-C4'-P energy: -36.155
tors. eta vs tors. theta energy: -70.501
Dist. restrs. and SS energy: 1.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -862.218010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.218010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.991175 (E_RNA)
where:
Base-Base interactions energy: -606.982
where: short stacking energy: -263.713
Base-Backbone interact. energy: -2.854
local terms energy: -253.155309
where:
bonds (distance) C4'-P energy: -50.500
bonds (distance) P-C4' energy: -41.184
flat angles C4'-P-C4' energy: -51.498
flat angles P-C4'-P energy: -39.000
tors. eta vs tors. theta energy: -70.974
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: 3
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -828.842966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.842966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.650522 (E_RNA)
where:
Base-Base interactions energy: -574.284
where: short stacking energy: -240.712
Base-Backbone interact. energy: -0.853
local terms energy: -254.513016
where:
bonds (distance) C4'-P energy: -46.827
bonds (distance) P-C4' energy: -51.860
flat angles C4'-P-C4' energy: -50.428
flat angles P-C4'-P energy: -36.354
tors. eta vs tors. theta energy: -69.044
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: 7, replica: 1
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -798.851714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.851714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.079973 (E_RNA)
where:
Base-Base interactions energy: -571.565
where: short stacking energy: -235.524
Base-Backbone interact. energy: 4.456
local terms energy: -232.971384
where:
bonds (distance) C4'-P energy: -49.455
bonds (distance) P-C4' energy: -35.397
flat angles C4'-P-C4' energy: -52.372
flat angles P-C4'-P energy: -33.523
tors. eta vs tors. theta energy: -62.223
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: 8, replica: 7
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -772.603361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.603361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.116621 (E_RNA)
where:
Base-Base interactions energy: -548.060
where: short stacking energy: -226.832
Base-Backbone interact. energy: -0.090
local terms energy: -224.965847
where:
bonds (distance) C4'-P energy: -37.801
bonds (distance) P-C4' energy: -35.468
flat angles C4'-P-C4' energy: -53.011
flat angles P-C4'-P energy: -36.839
tors. eta vs tors. theta energy: -61.847
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: 9, replica: 4
=====================================
Write number: 225
Temperature: 1.300000
Total energy: -683.488383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.488383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.979155 (E_RNA)
where:
Base-Base interactions energy: -474.746
where: short stacking energy: -193.970
Base-Backbone interact. energy: -2.421
local terms energy: -207.812323
where:
bonds (distance) C4'-P energy: -39.226
bonds (distance) P-C4' energy: -38.058
flat angles C4'-P-C4' energy: -50.782
flat angles P-C4'-P energy: -34.657
tors. eta vs tors. theta energy: -45.091
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: 10, replica: 6
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -741.506168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.506168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.631717 (E_RNA)
where:
Base-Base interactions energy: -517.210
where: short stacking energy: -213.801
Base-Backbone interact. energy: -0.760
local terms energy: -225.661824
where:
bonds (distance) C4'-P energy: -41.272
bonds (distance) P-C4' energy: -47.253
flat angles C4'-P-C4' energy: -45.701
flat angles P-C4'-P energy: -28.145
tors. eta vs tors. theta energy: -63.290
Dist. restrs. and SS energy: 2.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -935.629167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.629167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.908924 (E_RNA)
where:
Base-Base interactions energy: -649.650
where: short stacking energy: -280.345
Base-Backbone interact. energy: -0.097
local terms energy: -286.162614
where:
bonds (distance) C4'-P energy: -48.245
bonds (distance) P-C4' energy: -56.995
flat angles C4'-P-C4' energy: -55.261
flat angles P-C4'-P energy: -41.137
tors. eta vs tors. theta energy: -84.524
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -922.873926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.873926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.373048 (E_RNA)
where:
Base-Base interactions energy: -636.427
where: short stacking energy: -272.494
Base-Backbone interact. energy: -1.701
local terms energy: -285.244343
where:
bonds (distance) C4'-P energy: -53.571
bonds (distance) P-C4' energy: -48.260
flat angles C4'-P-C4' energy: -60.233
flat angles P-C4'-P energy: -47.279
tors. eta vs tors. theta energy: -75.901
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: 226
Temperature: 1.000000
Total energy: -888.388632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.388632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.794576 (E_RNA)
where:
Base-Base interactions energy: -611.363
where: short stacking energy: -257.393
Base-Backbone interact. energy: -1.552
local terms energy: -275.879115
where:
bonds (distance) C4'-P energy: -55.146
bonds (distance) P-C4' energy: -54.562
flat angles C4'-P-C4' energy: -59.784
flat angles P-C4'-P energy: -28.557
tors. eta vs tors. theta energy: -77.830
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -860.056544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.056544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.650612 (E_RNA)
where:
Base-Base interactions energy: -618.476
where: short stacking energy: -247.223
Base-Backbone interact. energy: 0.381
local terms energy: -242.555278
where:
bonds (distance) C4'-P energy: -47.643
bonds (distance) P-C4' energy: -44.965
flat angles C4'-P-C4' energy: -51.556
flat angles P-C4'-P energy: -24.625
tors. eta vs tors. theta energy: -73.767
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: 3
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -833.301639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.301639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.410459 (E_RNA)
where:
Base-Base interactions energy: -599.104
where: short stacking energy: -234.956
Base-Backbone interact. energy: -0.181
local terms energy: -235.125448
where:
bonds (distance) C4'-P energy: -43.195
bonds (distance) P-C4' energy: -42.204
flat angles C4'-P-C4' energy: -53.446
flat angles P-C4'-P energy: -35.894
tors. eta vs tors. theta energy: -60.386
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: 6, replica: 10
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -817.366169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.366169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.096589 (E_RNA)
where:
Base-Base interactions energy: -572.547
where: short stacking energy: -238.716
Base-Backbone interact. energy: -0.600
local terms energy: -244.949959
where:
bonds (distance) C4'-P energy: -47.211
bonds (distance) P-C4' energy: -52.478
flat angles C4'-P-C4' energy: -41.886
flat angles P-C4'-P energy: -37.636
tors. eta vs tors. theta energy: -65.739
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: 7, replica: 7
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -786.242836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.242836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.291443 (E_RNA)
where:
Base-Base interactions energy: -548.582
where: short stacking energy: -225.763
Base-Backbone interact. energy: -1.998
local terms energy: -236.711661
where:
bonds (distance) C4'-P energy: -48.453
bonds (distance) P-C4' energy: -47.715
flat angles C4'-P-C4' energy: -45.556
flat angles P-C4'-P energy: -28.280
tors. eta vs tors. theta energy: -66.707
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: 8, replica: 1
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -772.237833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.237833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.584182 (E_RNA)
where:
Base-Base interactions energy: -554.261
where: short stacking energy: -217.287
Base-Backbone interact. energy: -1.069
local terms energy: -217.254606
where:
bonds (distance) C4'-P energy: -34.814
bonds (distance) P-C4' energy: -43.173
flat angles C4'-P-C4' energy: -49.771
flat angles P-C4'-P energy: -35.470
tors. eta vs tors. theta energy: -54.027
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -734.864103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.864103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.932166 (E_RNA)
where:
Base-Base interactions energy: -519.857
where: short stacking energy: -218.967
Base-Backbone interact. energy: -0.978
local terms energy: -215.097901
where:
bonds (distance) C4'-P energy: -39.275
bonds (distance) P-C4' energy: -42.501
flat angles C4'-P-C4' energy: -49.283
flat angles P-C4'-P energy: -25.603
tors. eta vs tors. theta energy: -58.436
Dist. restrs. and SS energy: 1.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -638.648284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.648284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.658989 (E_RNA)
where:
Base-Base interactions energy: -446.661
where: short stacking energy: -183.822
Base-Backbone interact. energy: -0.678
local terms energy: -192.319844
where:
bonds (distance) C4'-P energy: -35.522
bonds (distance) P-C4' energy: -47.632
flat angles C4'-P-C4' energy: -41.139
flat angles P-C4'-P energy: -33.190
tors. eta vs tors. theta energy: -34.837
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -926.180456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.180456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.543879 (E_RNA)
where:
Base-Base interactions energy: -641.707
where: short stacking energy: -257.446
Base-Backbone interact. energy: -0.890
local terms energy: -283.946361
where:
bonds (distance) C4'-P energy: -49.157
bonds (distance) P-C4' energy: -57.347
flat angles C4'-P-C4' energy: -65.433
flat angles P-C4'-P energy: -37.722
tors. eta vs tors. theta energy: -74.287
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -923.019746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.019746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.665985 (E_RNA)
where:
Base-Base interactions energy: -641.827
where: short stacking energy: -281.542
Base-Backbone interact. energy: -0.358
local terms energy: -281.480793
where:
bonds (distance) C4'-P energy: -46.767
bonds (distance) P-C4' energy: -49.278
flat angles C4'-P-C4' energy: -60.033
flat angles P-C4'-P energy: -39.381
tors. eta vs tors. theta energy: -86.023
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: 3, replica: 5
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -888.650886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.650886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.744223 (E_RNA)
where:
Base-Base interactions energy: -601.666
where: short stacking energy: -261.150
Base-Backbone interact. energy: -0.350
local terms energy: -287.728712
where:
bonds (distance) C4'-P energy: -58.040
bonds (distance) P-C4' energy: -55.763
flat angles C4'-P-C4' energy: -56.548
flat angles P-C4'-P energy: -41.167
tors. eta vs tors. theta energy: -76.211
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: 4, replica: 8
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -860.019514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.019514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.378414 (E_RNA)
where:
Base-Base interactions energy: -596.549
where: short stacking energy: -244.345
Base-Backbone interact. energy: -1.021
local terms energy: -262.809255
where:
bonds (distance) C4'-P energy: -47.648
bonds (distance) P-C4' energy: -47.399
flat angles C4'-P-C4' energy: -59.635
flat angles P-C4'-P energy: -35.681
tors. eta vs tors. theta energy: -72.446
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: 5, replica: 3
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -815.692684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.692684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.302001 (E_RNA)
where:
Base-Base interactions energy: -577.510
where: short stacking energy: -242.875
Base-Backbone interact. energy: -1.002
local terms energy: -237.789406
where:
bonds (distance) C4'-P energy: -47.895
bonds (distance) P-C4' energy: -45.833
flat angles C4'-P-C4' energy: -44.560
flat angles P-C4'-P energy: -31.777
tors. eta vs tors. theta energy: -67.724
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -823.068751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.068751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.925213 (E_RNA)
where:
Base-Base interactions energy: -591.618
where: short stacking energy: -228.357
Base-Backbone interact. energy: -0.408
local terms energy: -231.899021
where:
bonds (distance) C4'-P energy: -43.458
bonds (distance) P-C4' energy: -45.558
flat angles C4'-P-C4' energy: -44.065
flat angles P-C4'-P energy: -25.361
tors. eta vs tors. theta energy: -73.457
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: 7, replica: 7
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -778.614389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.614389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.462359 (E_RNA)
where:
Base-Base interactions energy: -535.322
where: short stacking energy: -214.132
Base-Backbone interact. energy: -1.237
local terms energy: -242.903596
where:
bonds (distance) C4'-P energy: -43.022
bonds (distance) P-C4' energy: -48.165
flat angles C4'-P-C4' energy: -52.161
flat angles P-C4'-P energy: -33.584
tors. eta vs tors. theta energy: -65.972
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: 8, replica: 6
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -742.618823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.618823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.293806 (E_RNA)
where:
Base-Base interactions energy: -524.465
where: short stacking energy: -202.745
Base-Backbone interact. energy: -0.591
local terms energy: -218.238239
where:
bonds (distance) C4'-P energy: -42.709
bonds (distance) P-C4' energy: -45.190
flat angles C4'-P-C4' energy: -43.295
flat angles P-C4'-P energy: -28.287
tors. eta vs tors. theta energy: -58.757
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: 9, replica: 1
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -757.089548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.089548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.057252 (E_RNA)
where:
Base-Base interactions energy: -530.894
where: short stacking energy: -205.151
Base-Backbone interact. energy: -1.400
local terms energy: -225.762821
where:
bonds (distance) C4'-P energy: -45.909
bonds (distance) P-C4' energy: -48.647
flat angles C4'-P-C4' energy: -48.631
flat angles P-C4'-P energy: -30.550
tors. eta vs tors. theta energy: -52.026
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: 10, replica: 4
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -685.408401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.408401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.264391 (E_RNA)
where:
Base-Base interactions energy: -473.325
where: short stacking energy: -199.036
Base-Backbone interact. energy: -0.916
local terms energy: -212.023730
where:
bonds (distance) C4'-P energy: -42.730
bonds (distance) P-C4' energy: -39.947
flat angles C4'-P-C4' energy: -37.520
flat angles P-C4'-P energy: -43.589
tors. eta vs tors. theta energy: -48.238
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: 1, replica: 9
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -930.721688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.721688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.146714 (E_RNA)
where:
Base-Base interactions energy: -642.066
where: short stacking energy: -269.418
Base-Backbone interact. energy: -0.435
local terms energy: -288.645297
where:
bonds (distance) C4'-P energy: -48.509
bonds (distance) P-C4' energy: -58.027
flat angles C4'-P-C4' energy: -58.450
flat angles P-C4'-P energy: -46.630
tors. eta vs tors. theta energy: -77.029
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -910.505480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.505480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.743979 (E_RNA)
where:
Base-Base interactions energy: -628.801
where: short stacking energy: -276.268
Base-Backbone interact. energy: -0.608
local terms energy: -281.335395
where:
bonds (distance) C4'-P energy: -55.504
bonds (distance) P-C4' energy: -50.438
flat angles C4'-P-C4' energy: -55.724
flat angles P-C4'-P energy: -39.566
tors. eta vs tors. theta energy: -80.103
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -892.409097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.409097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.781473 (E_RNA)
where:
Base-Base interactions energy: -615.399
where: short stacking energy: -256.258
Base-Backbone interact. energy: -1.054
local terms energy: -276.328687
where:
bonds (distance) C4'-P energy: -49.101
bonds (distance) P-C4' energy: -55.858
flat angles C4'-P-C4' energy: -53.572
flat angles P-C4'-P energy: -38.270
tors. eta vs tors. theta energy: -79.527
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -887.111480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.111480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.418659 (E_RNA)
where:
Base-Base interactions energy: -637.198
where: short stacking energy: -259.856
Base-Backbone interact. energy: 0.634
local terms energy: -250.854924
where:
bonds (distance) C4'-P energy: -46.306
bonds (distance) P-C4' energy: -53.799
flat angles C4'-P-C4' energy: -52.510
flat angles P-C4'-P energy: -30.592
tors. eta vs tors. theta energy: -67.648
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -834.470233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.470233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.594905 (E_RNA)
where:
Base-Base interactions energy: -585.446
where: short stacking energy: -236.079
Base-Backbone interact. energy: -0.982
local terms energy: -248.166967
where:
bonds (distance) C4'-P energy: -55.792
bonds (distance) P-C4' energy: -42.809
flat angles C4'-P-C4' energy: -45.506
flat angles P-C4'-P energy: -39.329
tors. eta vs tors. theta energy: -64.732
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -820.383597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.383597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.992218 (E_RNA)
where:
Base-Base interactions energy: -575.041
where: short stacking energy: -239.175
Base-Backbone interact. energy: 0.937
local terms energy: -247.888383
where:
bonds (distance) C4'-P energy: -35.680
bonds (distance) P-C4' energy: -43.518
flat angles C4'-P-C4' energy: -60.544
flat angles P-C4'-P energy: -35.375
tors. eta vs tors. theta energy: -72.772
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: 7, replica: 6
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -765.795483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.795483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.043105 (E_RNA)
where:
Base-Base interactions energy: -529.431
where: short stacking energy: -226.688
Base-Backbone interact. energy: -0.290
local terms energy: -237.322257
where:
bonds (distance) C4'-P energy: -50.040
bonds (distance) P-C4' energy: -46.660
flat angles C4'-P-C4' energy: -54.288
flat angles P-C4'-P energy: -27.561
tors. eta vs tors. theta energy: -58.773
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: 7
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -782.250953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.250953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.510718 (E_RNA)
where:
Base-Base interactions energy: -571.461
where: short stacking energy: -228.075
Base-Backbone interact. energy: 4.055
local terms energy: -215.104399
where:
bonds (distance) C4'-P energy: -37.047
bonds (distance) P-C4' energy: -36.520
flat angles C4'-P-C4' energy: -41.140
flat angles P-C4'-P energy: -34.625
tors. eta vs tors. theta energy: -65.771
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -708.807816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.807816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.737297 (E_RNA)
where:
Base-Base interactions energy: -503.140
where: short stacking energy: -183.890
Base-Backbone interact. energy: -0.524
local terms energy: -206.072793
where:
bonds (distance) C4'-P energy: -35.815
bonds (distance) P-C4' energy: -43.282
flat angles C4'-P-C4' energy: -50.497
flat angles P-C4'-P energy: -28.121
tors. eta vs tors. theta energy: -48.359
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: 10, replica: 1
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -712.228872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.228872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.305740 (E_RNA)
where:
Base-Base interactions energy: -513.521
where: short stacking energy: -195.304
Base-Backbone interact. energy: -1.200
local terms energy: -198.584859
where:
bonds (distance) C4'-P energy: -30.807
bonds (distance) P-C4' energy: -43.955
flat angles C4'-P-C4' energy: -41.370
flat angles P-C4'-P energy: -28.256
tors. eta vs tors. theta energy: -54.197
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: 1, replica: 9
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -932.592784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.592784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.951213 (E_RNA)
where:
Base-Base interactions energy: -653.593
where: short stacking energy: -274.283
Base-Backbone interact. energy: -0.539
local terms energy: -278.819041
where:
bonds (distance) C4'-P energy: -53.587
bonds (distance) P-C4' energy: -46.303
flat angles C4'-P-C4' energy: -64.096
flat angles P-C4'-P energy: -36.833
tors. eta vs tors. theta energy: -78.000
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -910.559763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.559763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.304008 (E_RNA)
where:
Base-Base interactions energy: -632.180
where: short stacking energy: -265.723
Base-Backbone interact. energy: -0.454
local terms energy: -278.669476
where:
bonds (distance) C4'-P energy: -44.359
bonds (distance) P-C4' energy: -59.813
flat angles C4'-P-C4' energy: -56.288
flat angles P-C4'-P energy: -39.080
tors. eta vs tors. theta energy: -79.130
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: 3, replica: 2
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -897.474119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.474119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.941893 (E_RNA)
where:
Base-Base interactions energy: -631.198
where: short stacking energy: -274.831
Base-Backbone interact. energy: -0.812
local terms energy: -265.931720
where:
bonds (distance) C4'-P energy: -39.657
bonds (distance) P-C4' energy: -47.975
flat angles C4'-P-C4' energy: -57.680
flat angles P-C4'-P energy: -44.052
tors. eta vs tors. theta energy: -76.568
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: 4, replica: 8
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -860.347408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.347408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.593456 (E_RNA)
where:
Base-Base interactions energy: -601.129
where: short stacking energy: -246.773
Base-Backbone interact. energy: -0.218
local terms energy: -259.246348
where:
bonds (distance) C4'-P energy: -48.954
bonds (distance) P-C4' energy: -50.817
flat angles C4'-P-C4' energy: -50.464
flat angles P-C4'-P energy: -39.167
tors. eta vs tors. theta energy: -69.844
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -821.376115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.376115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.055845 (E_RNA)
where:
Base-Base interactions energy: -568.063
where: short stacking energy: -241.836
Base-Backbone interact. energy: -3.006
local terms energy: -250.987173
where:
bonds (distance) C4'-P energy: -41.286
bonds (distance) P-C4' energy: -49.184
flat angles C4'-P-C4' energy: -52.364
flat angles P-C4'-P energy: -37.975
tors. eta vs tors. theta energy: -70.178
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: 6, replica: 10
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -805.772329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.772329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.429411 (E_RNA)
where:
Base-Base interactions energy: -565.182
where: short stacking energy: -230.499
Base-Backbone interact. energy: 1.155
local terms energy: -243.401551
where:
bonds (distance) C4'-P energy: -37.116
bonds (distance) P-C4' energy: -47.005
flat angles C4'-P-C4' energy: -52.394
flat angles P-C4'-P energy: -46.645
tors. eta vs tors. theta energy: -60.240
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: 7, replica: 6
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -776.590209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.590209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.393199 (E_RNA)
where:
Base-Base interactions energy: -554.204
where: short stacking energy: -227.824
Base-Backbone interact. energy: -1.262
local terms energy: -221.927016
where:
bonds (distance) C4'-P energy: -35.209
bonds (distance) P-C4' energy: -48.349
flat angles C4'-P-C4' energy: -55.654
flat angles P-C4'-P energy: -28.961
tors. eta vs tors. theta energy: -53.754
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: 8, replica: 7
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -763.891924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.891924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.602258 (E_RNA)
where:
Base-Base interactions energy: -533.833
where: short stacking energy: -224.736
Base-Backbone interact. energy: 1.131
local terms energy: -231.900596
where:
bonds (distance) C4'-P energy: -40.618
bonds (distance) P-C4' energy: -50.526
flat angles C4'-P-C4' energy: -44.410
flat angles P-C4'-P energy: -33.142
tors. eta vs tors. theta energy: -63.204
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: 9, replica: 4
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -684.960524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.960524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.050408 (E_RNA)
where:
Base-Base interactions energy: -472.877
where: short stacking energy: -199.886
Base-Backbone interact. energy: -0.706
local terms energy: -212.467690
where:
bonds (distance) C4'-P energy: -35.281
bonds (distance) P-C4' energy: -46.253
flat angles C4'-P-C4' energy: -49.758
flat angles P-C4'-P energy: -36.970
tors. eta vs tors. theta energy: -44.206
Dist. restrs. and SS energy: 1.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -709.496832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.496832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.920300 (E_RNA)
where:
Base-Base interactions energy: -495.743
where: short stacking energy: -204.862
Base-Backbone interact. energy: -2.058
local terms energy: -212.119133
where:
bonds (distance) C4'-P energy: -22.731
bonds (distance) P-C4' energy: -47.403
flat angles C4'-P-C4' energy: -59.091
flat angles P-C4'-P energy: -31.739
tors. eta vs tors. theta energy: -51.156
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -917.018198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.018198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.306784 (E_RNA)
where:
Base-Base interactions energy: -641.315
where: short stacking energy: -271.391
Base-Backbone interact. energy: -0.704
local terms energy: -275.288473
where:
bonds (distance) C4'-P energy: -49.556
bonds (distance) P-C4' energy: -48.901
flat angles C4'-P-C4' energy: -57.013
flat angles P-C4'-P energy: -39.731
tors. eta vs tors. theta energy: -80.088
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -899.485820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.485820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.561793 (E_RNA)
where:
Base-Base interactions energy: -637.111
where: short stacking energy: -261.280
Base-Backbone interact. energy: -0.499
local terms energy: -262.952644
where:
bonds (distance) C4'-P energy: -51.630
bonds (distance) P-C4' energy: -45.083
flat angles C4'-P-C4' energy: -53.183
flat angles P-C4'-P energy: -41.880
tors. eta vs tors. theta energy: -71.176
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: 3, replica: 2
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -897.359587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.359587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.831621 (E_RNA)
where:
Base-Base interactions energy: -628.609
where: short stacking energy: -262.514
Base-Backbone interact. energy: 0.861
local terms energy: -270.083564
where:
bonds (distance) C4'-P energy: -51.514
bonds (distance) P-C4' energy: -49.656
flat angles C4'-P-C4' energy: -60.770
flat angles P-C4'-P energy: -32.712
tors. eta vs tors. theta energy: -75.432
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: 4, replica: 8
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -868.924624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.924624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.890561 (E_RNA)
where:
Base-Base interactions energy: -616.389
where: short stacking energy: -253.111
Base-Backbone interact. energy: 1.056
local terms energy: -254.557446
where:
bonds (distance) C4'-P energy: -50.559
bonds (distance) P-C4' energy: -46.098
flat angles C4'-P-C4' energy: -54.718
flat angles P-C4'-P energy: -36.113
tors. eta vs tors. theta energy: -67.070
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: 3
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -835.007289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.007289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.585143 (E_RNA)
where:
Base-Base interactions energy: -573.954
where: short stacking energy: -227.959
Base-Backbone interact. energy: -1.237
local terms energy: -264.394195
where:
bonds (distance) C4'-P energy: -51.745
bonds (distance) P-C4' energy: -57.551
flat angles C4'-P-C4' energy: -51.555
flat angles P-C4'-P energy: -36.850
tors. eta vs tors. theta energy: -66.693
Dist. restrs. and SS energy: 4.578 (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: 10
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -825.363311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.363311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.945800 (E_RNA)
where:
Base-Base interactions energy: -587.489
where: short stacking energy: -223.033
Base-Backbone interact. energy: -2.192
local terms energy: -236.263848
where:
bonds (distance) C4'-P energy: -48.778
bonds (distance) P-C4' energy: -43.989
flat angles C4'-P-C4' energy: -48.635
flat angles P-C4'-P energy: -39.486
tors. eta vs tors. theta energy: -55.376
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: 7, replica: 6
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -799.510294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.510294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.934392 (E_RNA)
where:
Base-Base interactions energy: -569.626
where: short stacking energy: -222.172
Base-Backbone interact. energy: -0.775
local terms energy: -230.533291
where:
bonds (distance) C4'-P energy: -45.809
bonds (distance) P-C4' energy: -41.094
flat angles C4'-P-C4' energy: -46.973
flat angles P-C4'-P energy: -31.243
tors. eta vs tors. theta energy: -65.415
Dist. restrs. and SS energy: 1.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -788.224606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.224606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.090845 (E_RNA)
where:
Base-Base interactions energy: -567.525
where: short stacking energy: -227.304
Base-Backbone interact. energy: 0.313
local terms energy: -222.877906
where:
bonds (distance) C4'-P energy: -33.355
bonds (distance) P-C4' energy: -40.881
flat angles C4'-P-C4' energy: -54.446
flat angles P-C4'-P energy: -31.207
tors. eta vs tors. theta energy: -62.989
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: 9, replica: 1
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -728.079603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.079603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.986705 (E_RNA)
where:
Base-Base interactions energy: -514.857
where: short stacking energy: -203.018
Base-Backbone interact. energy: -0.520
local terms energy: -213.609766
where:
bonds (distance) C4'-P energy: -33.364
bonds (distance) P-C4' energy: -43.070
flat angles C4'-P-C4' energy: -54.113
flat angles P-C4'-P energy: -22.533
tors. eta vs tors. theta energy: -60.530
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -657.457637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.457637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.544747 (E_RNA)
where:
Base-Base interactions energy: -450.145
where: short stacking energy: -180.488
Base-Backbone interact. energy: 0.499
local terms energy: -208.898975
where:
bonds (distance) C4'-P energy: -47.740
bonds (distance) P-C4' energy: -50.449
flat angles C4'-P-C4' energy: -45.346
flat angles P-C4'-P energy: -17.665
tors. eta vs tors. theta energy: -47.700
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: 1, replica: 9
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -909.438496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.438496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.215335 (E_RNA)
where:
Base-Base interactions energy: -634.827
where: short stacking energy: -266.996
Base-Backbone interact. energy: -0.205
local terms energy: -275.183726
where:
bonds (distance) C4'-P energy: -59.583
bonds (distance) P-C4' energy: -51.155
flat angles C4'-P-C4' energy: -58.009
flat angles P-C4'-P energy: -31.701
tors. eta vs tors. theta energy: -74.736
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -907.092012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.092012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.556985 (E_RNA)
where:
Base-Base interactions energy: -639.532
where: short stacking energy: -275.665
Base-Backbone interact. energy: -0.297
local terms energy: -267.728679
where:
bonds (distance) C4'-P energy: -38.559
bonds (distance) P-C4' energy: -47.142
flat angles C4'-P-C4' energy: -55.924
flat angles P-C4'-P energy: -44.638
tors. eta vs tors. theta energy: -81.467
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -883.284874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.284874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.472980 (E_RNA)
where:
Base-Base interactions energy: -614.406
where: short stacking energy: -257.076
Base-Backbone interact. energy: -0.466
local terms energy: -268.601775
where:
bonds (distance) C4'-P energy: -46.629
bonds (distance) P-C4' energy: -50.200
flat angles C4'-P-C4' energy: -53.846
flat angles P-C4'-P energy: -36.985
tors. eta vs tors. theta energy: -80.942
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: 4, replica: 3
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -845.303713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.303713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.999137 (E_RNA)
where:
Base-Base interactions energy: -602.635
where: short stacking energy: -248.010
Base-Backbone interact. energy: -1.125
local terms energy: -242.238360
where:
bonds (distance) C4'-P energy: -43.337
bonds (distance) P-C4' energy: -51.828
flat angles C4'-P-C4' energy: -51.197
flat angles P-C4'-P energy: -33.200
tors. eta vs tors. theta energy: -62.677
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: 8
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -850.363879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.363879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.407315 (E_RNA)
where:
Base-Base interactions energy: -596.133
where: short stacking energy: -242.038
Base-Backbone interact. energy: -0.538
local terms energy: -255.735615
where:
bonds (distance) C4'-P energy: -45.516
bonds (distance) P-C4' energy: -54.580
flat angles C4'-P-C4' energy: -54.111
flat angles P-C4'-P energy: -26.946
tors. eta vs tors. theta energy: -74.581
Dist. restrs. and SS energy: 2.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -812.918422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.918422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.236260 (E_RNA)
where:
Base-Base interactions energy: -576.630
where: short stacking energy: -229.360
Base-Backbone interact. energy: -2.498
local terms energy: -234.108467
where:
bonds (distance) C4'-P energy: -44.742
bonds (distance) P-C4' energy: -47.356
flat angles C4'-P-C4' energy: -49.291
flat angles P-C4'-P energy: -32.634
tors. eta vs tors. theta energy: -60.086
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: 7, replica: 10
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -797.176375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.176375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.887780 (E_RNA)
where:
Base-Base interactions energy: -573.254
where: short stacking energy: -231.795
Base-Backbone interact. energy: 0.358
local terms energy: -224.991703
where:
bonds (distance) C4'-P energy: -42.602
bonds (distance) P-C4' energy: -40.737
flat angles C4'-P-C4' energy: -51.666
flat angles P-C4'-P energy: -31.527
tors. eta vs tors. theta energy: -58.460
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -775.258494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.258494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.747378 (E_RNA)
where:
Base-Base interactions energy: -546.350
where: short stacking energy: -218.903
Base-Backbone interact. energy: -0.756
local terms energy: -228.641137
where:
bonds (distance) C4'-P energy: -40.312
bonds (distance) P-C4' energy: -45.437
flat angles C4'-P-C4' energy: -46.840
flat angles P-C4'-P energy: -34.812
tors. eta vs tors. theta energy: -61.240
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -737.879990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.879990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.241592 (E_RNA)
where:
Base-Base interactions energy: -535.100
where: short stacking energy: -209.788
Base-Backbone interact. energy: 1.538
local terms energy: -205.679831
where:
bonds (distance) C4'-P energy: -29.376
bonds (distance) P-C4' energy: -40.852
flat angles C4'-P-C4' energy: -50.195
flat angles P-C4'-P energy: -27.095
tors. eta vs tors. theta energy: -58.161
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: 10, replica: 4
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -662.071843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.071843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.254734 (E_RNA)
where:
Base-Base interactions energy: -473.978
where: short stacking energy: -185.373
Base-Backbone interact. energy: 1.863
local terms energy: -193.139375
where:
bonds (distance) C4'-P energy: -41.708
bonds (distance) P-C4' energy: -44.109
flat angles C4'-P-C4' energy: -32.055
flat angles P-C4'-P energy: -24.232
tors. eta vs tors. theta energy: -51.035
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: 1, replica: 2
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -952.005754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.005754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.166742 (E_RNA)
where:
Base-Base interactions energy: -659.972
where: short stacking energy: -294.426
Base-Backbone interact. energy: -0.033
local terms energy: -293.162484
where:
bonds (distance) C4'-P energy: -53.140
bonds (distance) P-C4' energy: -53.380
flat angles C4'-P-C4' energy: -61.123
flat angles P-C4'-P energy: -39.683
tors. eta vs tors. theta energy: -85.836
Dist. restrs. and SS energy: 1.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -897.631192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.631192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.403227 (E_RNA)
where:
Base-Base interactions energy: -630.420
where: short stacking energy: -267.392
Base-Backbone interact. energy: -1.408
local terms energy: -266.575848
where:
bonds (distance) C4'-P energy: -48.517
bonds (distance) P-C4' energy: -53.882
flat angles C4'-P-C4' energy: -51.720
flat angles P-C4'-P energy: -34.074
tors. eta vs tors. theta energy: -78.382
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: 3, replica: 5
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -897.071619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.071619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.575255 (E_RNA)
where:
Base-Base interactions energy: -622.043
where: short stacking energy: -265.127
Base-Backbone interact. energy: -1.027
local terms energy: -274.505237
where:
bonds (distance) C4'-P energy: -50.191
bonds (distance) P-C4' energy: -51.872
flat angles C4'-P-C4' energy: -55.933
flat angles P-C4'-P energy: -37.518
tors. eta vs tors. theta energy: -78.991
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -864.405214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.405214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.963230 (E_RNA)
where:
Base-Base interactions energy: -611.858
where: short stacking energy: -234.809
Base-Backbone interact. energy: -0.970
local terms energy: -252.135577
where:
bonds (distance) C4'-P energy: -52.223
bonds (distance) P-C4' energy: -52.089
flat angles C4'-P-C4' energy: -48.990
flat angles P-C4'-P energy: -40.092
tors. eta vs tors. theta energy: -58.743
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: 5, replica: 6
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -859.081077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.081077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.054120 (E_RNA)
where:
Base-Base interactions energy: -603.316
where: short stacking energy: -245.968
Base-Backbone interact. energy: -1.393
local terms energy: -255.344428
where:
bonds (distance) C4'-P energy: -42.688
bonds (distance) P-C4' energy: -56.807
flat angles C4'-P-C4' energy: -58.504
flat angles P-C4'-P energy: -33.028
tors. eta vs tors. theta energy: -64.316
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: 8
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -850.561813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.561813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.409502 (E_RNA)
where:
Base-Base interactions energy: -591.984
where: short stacking energy: -243.698
Base-Backbone interact. energy: -1.746
local terms energy: -257.679079
where:
bonds (distance) C4'-P energy: -44.158
bonds (distance) P-C4' energy: -50.812
flat angles C4'-P-C4' energy: -49.926
flat angles P-C4'-P energy: -41.687
tors. eta vs tors. theta energy: -71.096
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: 7, replica: 10
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -801.462669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.462669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.523056 (E_RNA)
where:
Base-Base interactions energy: -575.524
where: short stacking energy: -208.706
Base-Backbone interact. energy: -0.686
local terms energy: -226.313927
where:
bonds (distance) C4'-P energy: -49.748
bonds (distance) P-C4' energy: -48.457
flat angles C4'-P-C4' energy: -47.215
flat angles P-C4'-P energy: -31.917
tors. eta vs tors. theta energy: -48.977
Dist. restrs. and SS energy: 1.060 (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: 7
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -782.358123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.358123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.899500 (E_RNA)
where:
Base-Base interactions energy: -542.772
where: short stacking energy: -205.726
Base-Backbone interact. energy: 0.478
local terms energy: -242.605433
where:
bonds (distance) C4'-P energy: -47.415
bonds (distance) P-C4' energy: -47.947
flat angles C4'-P-C4' energy: -56.527
flat angles P-C4'-P energy: -32.131
tors. eta vs tors. theta energy: -58.586
Dist. restrs. and SS energy: 2.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -712.018578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.018578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.553217 (E_RNA)
where:
Base-Base interactions energy: -491.187
where: short stacking energy: -208.170
Base-Backbone interact. energy: -0.134
local terms energy: -224.231618
where:
bonds (distance) C4'-P energy: -42.657
bonds (distance) P-C4' energy: -40.900
flat angles C4'-P-C4' energy: -47.905
flat angles P-C4'-P energy: -40.049
tors. eta vs tors. theta energy: -52.721
Dist. restrs. and SS energy: 3.535 (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: 4
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -656.023181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.023181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.429922 (E_RNA)
where:
Base-Base interactions energy: -487.895
where: short stacking energy: -178.337
Base-Backbone interact. energy: 2.597
local terms energy: -173.131893
where:
bonds (distance) C4'-P energy: -30.313
bonds (distance) P-C4' energy: -30.020
flat angles C4'-P-C4' energy: -42.926
flat angles P-C4'-P energy: -29.459
tors. eta vs tors. theta energy: -40.414
Dist. restrs. and SS energy: 2.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -938.808481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.808481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.951762 (E_RNA)
where:
Base-Base interactions energy: -657.687
where: short stacking energy: -273.673
Base-Backbone interact. energy: -0.039
local terms energy: -282.225898
where:
bonds (distance) C4'-P energy: -50.671
bonds (distance) P-C4' energy: -49.717
flat angles C4'-P-C4' energy: -58.026
flat angles P-C4'-P energy: -40.110
tors. eta vs tors. theta energy: -83.702
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: 5
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -916.962822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.962822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.471046 (E_RNA)
where:
Base-Base interactions energy: -641.512
where: short stacking energy: -275.640
Base-Backbone interact. energy: -0.110
local terms energy: -275.848980
where:
bonds (distance) C4'-P energy: -50.988
bonds (distance) P-C4' energy: -55.926
flat angles C4'-P-C4' energy: -50.686
flat angles P-C4'-P energy: -37.575
tors. eta vs tors. theta energy: -80.674
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: 9
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -894.099461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.099461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.552926 (E_RNA)
where:
Base-Base interactions energy: -620.394
where: short stacking energy: -254.559
Base-Backbone interact. energy: -0.153
local terms energy: -274.005765
where:
bonds (distance) C4'-P energy: -46.167
bonds (distance) P-C4' energy: -55.427
flat angles C4'-P-C4' energy: -64.325
flat angles P-C4'-P energy: -38.466
tors. eta vs tors. theta energy: -69.621
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: 4, replica: 3
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -879.393317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.393317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.376500 (E_RNA)
where:
Base-Base interactions energy: -618.081
where: short stacking energy: -253.652
Base-Backbone interact. energy: -0.333
local terms energy: -261.962229
where:
bonds (distance) C4'-P energy: -48.151
bonds (distance) P-C4' energy: -55.181
flat angles C4'-P-C4' energy: -54.892
flat angles P-C4'-P energy: -39.858
tors. eta vs tors. theta energy: -63.880
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -855.322471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.322471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.633266 (E_RNA)
where:
Base-Base interactions energy: -601.384
where: short stacking energy: -241.424
Base-Backbone interact. energy: -0.347
local terms energy: -253.902429
where:
bonds (distance) C4'-P energy: -45.789
bonds (distance) P-C4' energy: -48.893
flat angles C4'-P-C4' energy: -48.786
flat angles P-C4'-P energy: -39.507
tors. eta vs tors. theta energy: -70.927
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -804.164774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.164774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.114418 (E_RNA)
where:
Base-Base interactions energy: -590.893
where: short stacking energy: -219.751
Base-Backbone interact. energy: 1.208
local terms energy: -215.430108
where:
bonds (distance) C4'-P energy: -37.267
bonds (distance) P-C4' energy: -38.302
flat angles C4'-P-C4' energy: -54.509
flat angles P-C4'-P energy: -30.621
tors. eta vs tors. theta energy: -54.731
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: 7, replica: 8
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -800.288556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.288556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.281548 (E_RNA)
where:
Base-Base interactions energy: -568.685
where: short stacking energy: -223.086
Base-Backbone interact. energy: -1.090
local terms energy: -232.507183
where:
bonds (distance) C4'-P energy: -41.108
bonds (distance) P-C4' energy: -47.229
flat angles C4'-P-C4' energy: -56.795
flat angles P-C4'-P energy: -21.636
tors. eta vs tors. theta energy: -65.740
Dist. restrs. and SS energy: 1.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -776.536877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.536877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.374099 (E_RNA)
where:
Base-Base interactions energy: -537.609
where: short stacking energy: -220.583
Base-Backbone interact. energy: -0.468
local terms energy: -240.297409
where:
bonds (distance) C4'-P energy: -44.210
bonds (distance) P-C4' energy: -43.569
flat angles C4'-P-C4' energy: -61.237
flat angles P-C4'-P energy: -32.267
tors. eta vs tors. theta energy: -59.014
Dist. restrs. and SS energy: 1.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -714.399295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.399295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.952197 (E_RNA)
where:
Base-Base interactions energy: -520.950
where: short stacking energy: -201.984
Base-Backbone interact. energy: -0.572
local terms energy: -193.429763
where:
bonds (distance) C4'-P energy: -41.311
bonds (distance) P-C4' energy: -24.111
flat angles C4'-P-C4' energy: -42.502
flat angles P-C4'-P energy: -31.551
tors. eta vs tors. theta energy: -53.955
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: 10, replica: 4
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -666.534468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.534468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.565030 (E_RNA)
where:
Base-Base interactions energy: -486.040
where: short stacking energy: -175.200
Base-Backbone interact. energy: 0.004
local terms energy: -183.528366
where:
bonds (distance) C4'-P energy: -34.300
bonds (distance) P-C4' energy: -46.935
flat angles C4'-P-C4' energy: -35.290
flat angles P-C4'-P energy: -24.073
tors. eta vs tors. theta energy: -42.930
Dist. restrs. and SS energy: 3.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -930.885185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.885185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.532930 (E_RNA)
where:
Base-Base interactions energy: -647.646
where: short stacking energy: -276.416
Base-Backbone interact. energy: -0.130
local terms energy: -283.756303
where:
bonds (distance) C4'-P energy: -55.887
bonds (distance) P-C4' energy: -48.905
flat angles C4'-P-C4' energy: -62.601
flat angles P-C4'-P energy: -38.899
tors. eta vs tors. theta energy: -77.464
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: 5
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -910.217852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.217852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.925073 (E_RNA)
where:
Base-Base interactions energy: -639.540
where: short stacking energy: -254.223
Base-Backbone interact. energy: -1.001
local terms energy: -270.384127
where:
bonds (distance) C4'-P energy: -52.967
bonds (distance) P-C4' energy: -50.224
flat angles C4'-P-C4' energy: -58.119
flat angles P-C4'-P energy: -37.000
tors. eta vs tors. theta energy: -72.074
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: 3
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -887.163526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.163526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.262968 (E_RNA)
where:
Base-Base interactions energy: -609.993
where: short stacking energy: -274.419
Base-Backbone interact. energy: -2.802
local terms energy: -277.468145
where:
bonds (distance) C4'-P energy: -50.294
bonds (distance) P-C4' energy: -53.414
flat angles C4'-P-C4' energy: -61.954
flat angles P-C4'-P energy: -40.269
tors. eta vs tors. theta energy: -71.537
Dist. restrs. and SS energy: 3.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -866.699774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.699774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.352304 (E_RNA)
where:
Base-Base interactions energy: -602.401
where: short stacking energy: -254.268
Base-Backbone interact. energy: 0.217
local terms energy: -265.167603
where:
bonds (distance) C4'-P energy: -54.136
bonds (distance) P-C4' energy: -46.108
flat angles C4'-P-C4' energy: -53.177
flat angles P-C4'-P energy: -37.309
tors. eta vs tors. theta energy: -74.437
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: 6
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -833.035785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.035785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.281966 (E_RNA)
where:
Base-Base interactions energy: -595.574
where: short stacking energy: -237.844
Base-Backbone interact. energy: -0.191
local terms energy: -239.517372
where:
bonds (distance) C4'-P energy: -46.725
bonds (distance) P-C4' energy: -44.081
flat angles C4'-P-C4' energy: -54.038
flat angles P-C4'-P energy: -31.924
tors. eta vs tors. theta energy: -62.750
Dist. restrs. and SS energy: 2.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -790.492947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.492947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.162175 (E_RNA)
where:
Base-Base interactions energy: -567.924
where: short stacking energy: -227.904
Base-Backbone interact. energy: -0.262
local terms energy: -222.976441
where:
bonds (distance) C4'-P energy: -43.078
bonds (distance) P-C4' energy: -46.997
flat angles C4'-P-C4' energy: -51.841
flat angles P-C4'-P energy: -22.861
tors. eta vs tors. theta energy: -58.200
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: 7, replica: 8
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -798.656414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.656414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.358985 (E_RNA)
where:
Base-Base interactions energy: -568.479
where: short stacking energy: -230.449
Base-Backbone interact. energy: -0.451
local terms energy: -230.428440
where:
bonds (distance) C4'-P energy: -31.378
bonds (distance) P-C4' energy: -48.221
flat angles C4'-P-C4' energy: -50.591
flat angles P-C4'-P energy: -35.686
tors. eta vs tors. theta energy: -64.553
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: 7
=====================================
Write number: 234
Temperature: 1.250000
Total energy: -777.681894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.681894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.403783 (E_RNA)
where:
Base-Base interactions energy: -571.656
where: short stacking energy: -229.613
Base-Backbone interact. energy: 1.720
local terms energy: -208.468521
where:
bonds (distance) C4'-P energy: -43.602
bonds (distance) P-C4' energy: -39.361
flat angles C4'-P-C4' energy: -46.186
flat angles P-C4'-P energy: -17.735
tors. eta vs tors. theta energy: -61.584
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -702.652423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.652423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.136623 (E_RNA)
where:
Base-Base interactions energy: -502.357
where: short stacking energy: -200.957
Base-Backbone interact. energy: 2.746
local terms energy: -203.526180
where:
bonds (distance) C4'-P energy: -42.599
bonds (distance) P-C4' energy: -36.926
flat angles C4'-P-C4' energy: -45.417
flat angles P-C4'-P energy: -33.789
tors. eta vs tors. theta energy: -44.795
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: 10, replica: 1
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -685.698124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.698124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.501707 (E_RNA)
where:
Base-Base interactions energy: -490.939
where: short stacking energy: -191.998
Base-Backbone interact. energy: -0.549
local terms energy: -195.012904
where:
bonds (distance) C4'-P energy: -45.271
bonds (distance) P-C4' energy: -38.569
flat angles C4'-P-C4' energy: -36.819
flat angles P-C4'-P energy: -20.708
tors. eta vs tors. theta energy: -53.646
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -928.051141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.051141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.816975 (E_RNA)
where:
Base-Base interactions energy: -648.867
where: short stacking energy: -268.152
Base-Backbone interact. energy: -0.594
local terms energy: -279.355515
where:
bonds (distance) C4'-P energy: -52.149
bonds (distance) P-C4' energy: -52.915
flat angles C4'-P-C4' energy: -56.194
flat angles P-C4'-P energy: -41.137
tors. eta vs tors. theta energy: -76.961
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: 5
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -905.324836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.324836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.166600 (E_RNA)
where:
Base-Base interactions energy: -619.844
where: short stacking energy: -262.280
Base-Backbone interact. energy: -0.624
local terms energy: -286.698351
where:
bonds (distance) C4'-P energy: -52.852
bonds (distance) P-C4' energy: -53.959
flat angles C4'-P-C4' energy: -56.855
flat angles P-C4'-P energy: -41.484
tors. eta vs tors. theta energy: -81.549
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: 3, replica: 3
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -865.821249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.821249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.240000 (E_RNA)
where:
Base-Base interactions energy: -611.789
where: short stacking energy: -251.706
Base-Backbone interact. energy: -1.670
local terms energy: -253.780981
where:
bonds (distance) C4'-P energy: -46.315
bonds (distance) P-C4' energy: -49.141
flat angles C4'-P-C4' energy: -53.556
flat angles P-C4'-P energy: -40.944
tors. eta vs tors. theta energy: -63.825
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: 4, replica: 9
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -872.384304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.384304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.982252 (E_RNA)
where:
Base-Base interactions energy: -602.025
where: short stacking energy: -252.045
Base-Backbone interact. energy: -0.437
local terms energy: -270.520314
where:
bonds (distance) C4'-P energy: -50.604
bonds (distance) P-C4' energy: -49.845
flat angles C4'-P-C4' energy: -61.107
flat angles P-C4'-P energy: -39.782
tors. eta vs tors. theta energy: -69.183
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: 6
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -843.618980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.618980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.054863 (E_RNA)
where:
Base-Base interactions energy: -595.271
where: short stacking energy: -236.950
Base-Backbone interact. energy: -0.741
local terms energy: -248.042508
where:
bonds (distance) C4'-P energy: -45.920
bonds (distance) P-C4' energy: -51.180
flat angles C4'-P-C4' energy: -55.329
flat angles P-C4'-P energy: -29.886
tors. eta vs tors. theta energy: -65.728
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -821.988582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.988582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.723658 (E_RNA)
where:
Base-Base interactions energy: -588.667
where: short stacking energy: -227.346
Base-Backbone interact. energy: -0.899
local terms energy: -233.157514
where:
bonds (distance) C4'-P energy: -47.348
bonds (distance) P-C4' energy: -43.814
flat angles C4'-P-C4' energy: -45.231
flat angles P-C4'-P energy: -32.054
tors. eta vs tors. theta energy: -64.711
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 235
Temperature: 1.200000
Total energy: -781.213008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.213008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.050309 (E_RNA)
where:
Base-Base interactions energy: -548.405
where: short stacking energy: -234.081
Base-Backbone interact. energy: -0.500
local terms energy: -233.145733
where:
bonds (distance) C4'-P energy: -35.385
bonds (distance) P-C4' energy: -52.936
flat angles C4'-P-C4' energy: -43.003
flat angles P-C4'-P energy: -39.726
tors. eta vs tors. theta energy: -62.096
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -771.475754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.475754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.492014 (E_RNA)
where:
Base-Base interactions energy: -549.828
where: short stacking energy: -224.306
Base-Backbone interact. energy: -0.502
local terms energy: -222.161137
where:
bonds (distance) C4'-P energy: -43.888
bonds (distance) P-C4' energy: -44.523
flat angles C4'-P-C4' energy: -44.421
flat angles P-C4'-P energy: -29.698
tors. eta vs tors. theta energy: -59.630
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: 9, replica: 4
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -690.188549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.188549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.868154 (E_RNA)
where:
Base-Base interactions energy: -502.885
where: short stacking energy: -205.577
Base-Backbone interact. energy: -1.500
local terms energy: -189.483523
where:
bonds (distance) C4'-P energy: -28.336
bonds (distance) P-C4' energy: -42.844
flat angles C4'-P-C4' energy: -46.170
flat angles P-C4'-P energy: -26.720
tors. eta vs tors. theta energy: -45.412
Dist. restrs. and SS energy: 3.680 (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: 1
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -676.289113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.289113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.578776 (E_RNA)
where:
Base-Base interactions energy: -488.302
where: short stacking energy: -194.236
Base-Backbone interact. energy: 0.774
local terms energy: -190.051489
where:
bonds (distance) C4'-P energy: -38.315
bonds (distance) P-C4' energy: -29.024
flat angles C4'-P-C4' energy: -40.626
flat angles P-C4'-P energy: -33.189
tors. eta vs tors. theta energy: -48.897
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: 1, replica: 2
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -933.251769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.251769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.824695 (E_RNA)
where:
Base-Base interactions energy: -647.115
where: short stacking energy: -274.512
Base-Backbone interact. energy: -0.322
local terms energy: -286.387794
where:
bonds (distance) C4'-P energy: -48.594
bonds (distance) P-C4' energy: -53.465
flat angles C4'-P-C4' energy: -60.140
flat angles P-C4'-P energy: -41.901
tors. eta vs tors. theta energy: -82.288
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -905.998412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.998412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.405314 (E_RNA)
where:
Base-Base interactions energy: -656.279
where: short stacking energy: -242.640
Base-Backbone interact. energy: -0.880
local terms energy: -249.246442
where:
bonds (distance) C4'-P energy: -39.869
bonds (distance) P-C4' energy: -48.806
flat angles C4'-P-C4' energy: -49.680
flat angles P-C4'-P energy: -45.463
tors. eta vs tors. theta energy: -65.428
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: 3, replica: 3
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -864.314378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.314378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.876377 (E_RNA)
where:
Base-Base interactions energy: -611.874
where: short stacking energy: -248.018
Base-Backbone interact. energy: 1.929
local terms energy: -254.930621
where:
bonds (distance) C4'-P energy: -52.179
bonds (distance) P-C4' energy: -47.456
flat angles C4'-P-C4' energy: -48.817
flat angles P-C4'-P energy: -39.517
tors. eta vs tors. theta energy: -66.962
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: 4, replica: 9
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -886.224764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.224764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.003499 (E_RNA)
where:
Base-Base interactions energy: -617.684
where: short stacking energy: -260.098
Base-Backbone interact. energy: 0.003
local terms energy: -269.321833
where:
bonds (distance) C4'-P energy: -54.641
bonds (distance) P-C4' energy: -46.311
flat angles C4'-P-C4' energy: -55.039
flat angles P-C4'-P energy: -40.849
tors. eta vs tors. theta energy: -72.481
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: 5, replica: 6
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -842.838834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.838834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.771597 (E_RNA)
where:
Base-Base interactions energy: -612.124
where: short stacking energy: -255.462
Base-Backbone interact. energy: 0.701
local terms energy: -232.348600
where:
bonds (distance) C4'-P energy: -41.466
bonds (distance) P-C4' energy: -47.359
flat angles C4'-P-C4' energy: -50.682
flat angles P-C4'-P energy: -30.171
tors. eta vs tors. theta energy: -62.670
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: 10
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -824.366887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.366887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.793046 (E_RNA)
where:
Base-Base interactions energy: -581.023
where: short stacking energy: -235.290
Base-Backbone interact. energy: -0.858
local terms energy: -242.912067
where:
bonds (distance) C4'-P energy: -46.659
bonds (distance) P-C4' energy: -40.426
flat angles C4'-P-C4' energy: -44.093
flat angles P-C4'-P energy: -42.760
tors. eta vs tors. theta energy: -68.975
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 236
Temperature: 1.200000
Total energy: -784.297557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.297557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.356816 (E_RNA)
where:
Base-Base interactions energy: -559.281
where: short stacking energy: -222.570
Base-Backbone interact. energy: -0.619
local terms energy: -226.457386
where:
bonds (distance) C4'-P energy: -46.226
bonds (distance) P-C4' energy: -37.862
flat angles C4'-P-C4' energy: -51.902
flat angles P-C4'-P energy: -33.501
tors. eta vs tors. theta energy: -56.966
Dist. restrs. and SS energy: 2.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -769.573529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.573529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.909270 (E_RNA)
where:
Base-Base interactions energy: -535.352
where: short stacking energy: -228.422
Base-Backbone interact. energy: -0.187
local terms energy: -234.370045
where:
bonds (distance) C4'-P energy: -39.576
bonds (distance) P-C4' energy: -46.285
flat angles C4'-P-C4' energy: -49.339
flat angles P-C4'-P energy: -35.153
tors. eta vs tors. theta energy: -64.017
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -707.978364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.978364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.543358 (E_RNA)
where:
Base-Base interactions energy: -488.446
where: short stacking energy: -200.128
Base-Backbone interact. energy: -1.214
local terms energy: -219.883229
where:
bonds (distance) C4'-P energy: -44.777
bonds (distance) P-C4' energy: -48.256
flat angles C4'-P-C4' energy: -44.165
flat angles P-C4'-P energy: -32.693
tors. eta vs tors. theta energy: -49.991
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: 10, replica: 4
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -698.181617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.181617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.503771 (E_RNA)
where:
Base-Base interactions energy: -511.973
where: short stacking energy: -195.383
Base-Backbone interact. energy: -0.711
local terms energy: -186.819551
where:
bonds (distance) C4'-P energy: -45.868
bonds (distance) P-C4' energy: -33.181
flat angles C4'-P-C4' energy: -38.958
flat angles P-C4'-P energy: -18.048
tors. eta vs tors. theta energy: -50.765
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: 2
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -938.051413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.051413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.683862 (E_RNA)
where:
Base-Base interactions energy: -634.000
where: short stacking energy: -281.425
Base-Backbone interact. energy: -0.279
local terms energy: -304.405049
where:
bonds (distance) C4'-P energy: -57.552
bonds (distance) P-C4' energy: -60.021
flat angles C4'-P-C4' energy: -63.049
flat angles P-C4'-P energy: -43.294
tors. eta vs tors. theta energy: -80.489
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: 2, replica: 5
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -903.225819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.225819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.749410 (E_RNA)
where:
Base-Base interactions energy: -627.242
where: short stacking energy: -250.013
Base-Backbone interact. energy: -0.673
local terms energy: -275.834707
where:
bonds (distance) C4'-P energy: -48.962
bonds (distance) P-C4' energy: -50.748
flat angles C4'-P-C4' energy: -58.048
flat angles P-C4'-P energy: -43.371
tors. eta vs tors. theta energy: -74.706
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -865.451370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.451370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.017159 (E_RNA)
where:
Base-Base interactions energy: -621.108
where: short stacking energy: -241.844
Base-Backbone interact. energy: -1.087
local terms energy: -243.822708
where:
bonds (distance) C4'-P energy: -44.487
bonds (distance) P-C4' energy: -42.717
flat angles C4'-P-C4' energy: -54.682
flat angles P-C4'-P energy: -36.816
tors. eta vs tors. theta energy: -65.121
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: 4, replica: 9
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -879.937113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.937113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.538058 (E_RNA)
where:
Base-Base interactions energy: -622.200
where: short stacking energy: -271.273
Base-Backbone interact. energy: -0.860
local terms energy: -257.477943
where:
bonds (distance) C4'-P energy: -36.210
bonds (distance) P-C4' energy: -49.844
flat angles C4'-P-C4' energy: -55.993
flat angles P-C4'-P energy: -34.776
tors. eta vs tors. theta energy: -80.654
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -805.634506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.634506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.452255 (E_RNA)
where:
Base-Base interactions energy: -567.937
where: short stacking energy: -214.831
Base-Backbone interact. energy: -0.470
local terms energy: -238.044620
where:
bonds (distance) C4'-P energy: -43.794
bonds (distance) P-C4' energy: -42.791
flat angles C4'-P-C4' energy: -52.771
flat angles P-C4'-P energy: -33.711
tors. eta vs tors. theta energy: -64.979
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: 6, replica: 7
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -821.686847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.686847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.600545 (E_RNA)
where:
Base-Base interactions energy: -591.816
where: short stacking energy: -241.407
Base-Backbone interact. energy: -0.829
local terms energy: -229.955625
where:
bonds (distance) C4'-P energy: -37.439
bonds (distance) P-C4' energy: -50.324
flat angles C4'-P-C4' energy: -52.749
flat angles P-C4'-P energy: -24.451
tors. eta vs tors. theta energy: -64.993
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: 7, replica: 10
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -775.162159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.162159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.233923 (E_RNA)
where:
Base-Base interactions energy: -548.839
where: short stacking energy: -220.778
Base-Backbone interact. energy: -0.449
local terms energy: -226.946647
where:
bonds (distance) C4'-P energy: -41.015
bonds (distance) P-C4' energy: -38.472
flat angles C4'-P-C4' energy: -50.885
flat angles P-C4'-P energy: -31.407
tors. eta vs tors. theta energy: -65.169
Dist. restrs. and SS energy: 1.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -714.135785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.135785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.617459 (E_RNA)
where:
Base-Base interactions energy: -503.603
where: short stacking energy: -208.510
Base-Backbone interact. energy: -0.435
local terms energy: -210.579385
where:
bonds (distance) C4'-P energy: -38.351
bonds (distance) P-C4' energy: -41.990
flat angles C4'-P-C4' energy: -44.337
flat angles P-C4'-P energy: -37.780
tors. eta vs tors. theta energy: -48.121
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -745.127697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.127697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.124368 (E_RNA)
where:
Base-Base interactions energy: -534.438
where: short stacking energy: -201.788
Base-Backbone interact. energy: -0.528
local terms energy: -211.158049
where:
bonds (distance) C4'-P energy: -40.178
bonds (distance) P-C4' energy: -40.931
flat angles C4'-P-C4' energy: -45.049
flat angles P-C4'-P energy: -30.286
tors. eta vs tors. theta energy: -54.713
Dist. restrs. and SS energy: 0.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -670.568881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.568881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.514899 (E_RNA)
where:
Base-Base interactions energy: -478.317
where: short stacking energy: -185.479
Base-Backbone interact. energy: -2.376
local terms energy: -191.822620
where:
bonds (distance) C4'-P energy: -38.511
bonds (distance) P-C4' energy: -38.470
flat angles C4'-P-C4' energy: -42.606
flat angles P-C4'-P energy: -31.584
tors. eta vs tors. theta energy: -40.651
Dist. restrs. and SS energy: 1.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -920.984417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.984417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.388562 (E_RNA)
where:
Base-Base interactions energy: -662.386
where: short stacking energy: -269.899
Base-Backbone interact. energy: -1.023
local terms energy: -257.979297
where:
bonds (distance) C4'-P energy: -49.157
bonds (distance) P-C4' energy: -47.837
flat angles C4'-P-C4' energy: -50.473
flat angles P-C4'-P energy: -36.627
tors. eta vs tors. theta energy: -73.884
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: 5
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -904.240327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.240327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.748756 (E_RNA)
where:
Base-Base interactions energy: -625.440
where: short stacking energy: -264.138
Base-Backbone interact. energy: -0.770
local terms energy: -278.538042
where:
bonds (distance) C4'-P energy: -48.613
bonds (distance) P-C4' energy: -48.028
flat angles C4'-P-C4' energy: -58.725
flat angles P-C4'-P energy: -39.686
tors. eta vs tors. theta energy: -83.485
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: 9
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -882.893753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.893753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.928351 (E_RNA)
where:
Base-Base interactions energy: -609.490
where: short stacking energy: -259.720
Base-Backbone interact. energy: -1.185
local terms energy: -273.252551
where:
bonds (distance) C4'-P energy: -46.351
bonds (distance) P-C4' energy: -52.529
flat angles C4'-P-C4' energy: -57.901
flat angles P-C4'-P energy: -41.123
tors. eta vs tors. theta energy: -75.349
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: 4, replica: 3
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -845.915500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.915500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.056416 (E_RNA)
where:
Base-Base interactions energy: -606.788
where: short stacking energy: -241.662
Base-Backbone interact. energy: -0.559
local terms energy: -239.708599
where:
bonds (distance) C4'-P energy: -49.575
bonds (distance) P-C4' energy: -50.213
flat angles C4'-P-C4' energy: -43.766
flat angles P-C4'-P energy: -32.862
tors. eta vs tors. theta energy: -63.292
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: 5, replica: 7
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -848.865821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.865821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.752087 (E_RNA)
where:
Base-Base interactions energy: -610.517
where: short stacking energy: -244.052
Base-Backbone interact. energy: -0.843
local terms energy: -238.391600
where:
bonds (distance) C4'-P energy: -42.656
bonds (distance) P-C4' energy: -36.879
flat angles C4'-P-C4' energy: -50.729
flat angles P-C4'-P energy: -40.382
tors. eta vs tors. theta energy: -67.745
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: 6, replica: 6
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -806.736607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.736607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.887274 (E_RNA)
where:
Base-Base interactions energy: -548.989
where: short stacking energy: -236.064
Base-Backbone interact. energy: -0.869
local terms energy: -258.028667
where:
bonds (distance) C4'-P energy: -46.320
bonds (distance) P-C4' energy: -43.663
flat angles C4'-P-C4' energy: -61.028
flat angles P-C4'-P energy: -38.589
tors. eta vs tors. theta energy: -68.429
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: 7, replica: 10
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -783.767350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.767350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.129228 (E_RNA)
where:
Base-Base interactions energy: -560.531
where: short stacking energy: -232.551
Base-Backbone interact. energy: 1.912
local terms energy: -225.510074
where:
bonds (distance) C4'-P energy: -35.879
bonds (distance) P-C4' energy: -39.926
flat angles C4'-P-C4' energy: -50.539
flat angles P-C4'-P energy: -33.792
tors. eta vs tors. theta energy: -65.374
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: 8, replica: 1
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -704.100895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.100895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.869286 (E_RNA)
where:
Base-Base interactions energy: -483.135
where: short stacking energy: -184.580
Base-Backbone interact. energy: -1.300
local terms energy: -221.433735
where:
bonds (distance) C4'-P energy: -45.757
bonds (distance) P-C4' energy: -48.377
flat angles C4'-P-C4' energy: -45.528
flat angles P-C4'-P energy: -31.760
tors. eta vs tors. theta energy: -50.012
Dist. restrs. and SS energy: 1.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -703.823940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.823940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.816734 (E_RNA)
where:
Base-Base interactions energy: -490.897
where: short stacking energy: -205.805
Base-Backbone interact. energy: -0.269
local terms energy: -214.650975
where:
bonds (distance) C4'-P energy: -38.559
bonds (distance) P-C4' energy: -47.416
flat angles C4'-P-C4' energy: -41.999
flat angles P-C4'-P energy: -29.176
tors. eta vs tors. theta energy: -57.500
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: 10, replica: 4
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -674.590650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.590650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.702301 (E_RNA)
where:
Base-Base interactions energy: -478.569
where: short stacking energy: -179.224
Base-Backbone interact. energy: -1.066
local terms energy: -198.066931
where:
bonds (distance) C4'-P energy: -36.841
bonds (distance) P-C4' energy: -37.675
flat angles C4'-P-C4' energy: -41.046
flat angles P-C4'-P energy: -34.920
tors. eta vs tors. theta energy: -47.585
Dist. restrs. and SS energy: 3.112 (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: 2
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -921.515547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.515547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.674433 (E_RNA)
where:
Base-Base interactions energy: -644.953
where: short stacking energy: -261.589
Base-Backbone interact. energy: 0.764
local terms energy: -277.485450
where:
bonds (distance) C4'-P energy: -54.927
bonds (distance) P-C4' energy: -52.889
flat angles C4'-P-C4' energy: -54.897
flat angles P-C4'-P energy: -39.548
tors. eta vs tors. theta energy: -75.225
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -900.990633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.990633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.753309 (E_RNA)
where:
Base-Base interactions energy: -624.164
where: short stacking energy: -238.931
Base-Backbone interact. energy: -2.761
local terms energy: -274.827776
where:
bonds (distance) C4'-P energy: -50.300
bonds (distance) P-C4' energy: -52.859
flat angles C4'-P-C4' energy: -57.355
flat angles P-C4'-P energy: -39.859
tors. eta vs tors. theta energy: -74.455
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: 9
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -868.491286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.491286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.848991 (E_RNA)
where:
Base-Base interactions energy: -595.808
where: short stacking energy: -237.396
Base-Backbone interact. energy: -0.351
local terms energy: -272.689864
where:
bonds (distance) C4'-P energy: -57.042
bonds (distance) P-C4' energy: -48.080
flat angles C4'-P-C4' energy: -58.807
flat angles P-C4'-P energy: -38.609
tors. eta vs tors. theta energy: -70.151
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -893.399208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.399208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.902463 (E_RNA)
where:
Base-Base interactions energy: -631.653
where: short stacking energy: -274.864
Base-Backbone interact. energy: -0.080
local terms energy: -263.169845
where:
bonds (distance) C4'-P energy: -48.618
bonds (distance) P-C4' energy: -47.046
flat angles C4'-P-C4' energy: -52.865
flat angles P-C4'-P energy: -40.357
tors. eta vs tors. theta energy: -74.284
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: 5, replica: 7
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -865.387005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.387005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.548041 (E_RNA)
where:
Base-Base interactions energy: -610.692
where: short stacking energy: -252.836
Base-Backbone interact. energy: 0.057
local terms energy: -255.913394
where:
bonds (distance) C4'-P energy: -45.800
bonds (distance) P-C4' energy: -42.165
flat angles C4'-P-C4' energy: -55.935
flat angles P-C4'-P energy: -34.162
tors. eta vs tors. theta energy: -77.851
Dist. restrs. and SS energy: 1.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -822.693720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.693720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.183511 (E_RNA)
where:
Base-Base interactions energy: -579.448
where: short stacking energy: -231.458
Base-Backbone interact. energy: -0.258
local terms energy: -243.477226
where:
bonds (distance) C4'-P energy: -48.029
bonds (distance) P-C4' energy: -44.576
flat angles C4'-P-C4' energy: -54.522
flat angles P-C4'-P energy: -26.762
tors. eta vs tors. theta energy: -69.588
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: 7, replica: 6
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -790.870352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.870352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.724773 (E_RNA)
where:
Base-Base interactions energy: -561.866
where: short stacking energy: -231.850
Base-Backbone interact. energy: 0.910
local terms energy: -230.768987
where:
bonds (distance) C4'-P energy: -38.579
bonds (distance) P-C4' energy: -39.450
flat angles C4'-P-C4' energy: -54.572
flat angles P-C4'-P energy: -31.311
tors. eta vs tors. theta energy: -66.858
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: 239
Temperature: 1.250000
Total energy: -759.161986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.161986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.895523 (E_RNA)
where:
Base-Base interactions energy: -549.610
where: short stacking energy: -218.861
Base-Backbone interact. energy: 0.649
local terms energy: -210.935284
where:
bonds (distance) C4'-P energy: -32.060
bonds (distance) P-C4' energy: -44.510
flat angles C4'-P-C4' energy: -42.413
flat angles P-C4'-P energy: -39.587
tors. eta vs tors. theta energy: -52.366
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: 9, replica: 1
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -695.328950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.328950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.800891 (E_RNA)
where:
Base-Base interactions energy: -481.233
where: short stacking energy: -191.151
Base-Backbone interact. energy: -0.171
local terms energy: -214.396932
where:
bonds (distance) C4'-P energy: -42.155
bonds (distance) P-C4' energy: -50.622
flat angles C4'-P-C4' energy: -49.116
flat angles P-C4'-P energy: -28.390
tors. eta vs tors. theta energy: -44.114
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: 10, replica: 4
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -668.920620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.920620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.738678 (E_RNA)
where:
Base-Base interactions energy: -459.116
where: short stacking energy: -180.355
Base-Backbone interact. energy: -0.304
local terms energy: -212.318440
where:
bonds (distance) C4'-P energy: -34.072
bonds (distance) P-C4' energy: -47.787
flat angles C4'-P-C4' energy: -53.280
flat angles P-C4'-P energy: -26.646
tors. eta vs tors. theta energy: -50.534
Dist. restrs. and SS energy: 2.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -922.996495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.996495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.218347 (E_RNA)
where:
Base-Base interactions energy: -651.322
where: short stacking energy: -266.391
Base-Backbone interact. energy: -0.833
local terms energy: -271.063154
where:
bonds (distance) C4'-P energy: -50.050
bonds (distance) P-C4' energy: -53.056
flat angles C4'-P-C4' energy: -53.479
flat angles P-C4'-P energy: -39.950
tors. eta vs tors. theta energy: -74.528
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -914.952431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.952431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.475839 (E_RNA)
where:
Base-Base interactions energy: -636.702
where: short stacking energy: -255.163
Base-Backbone interact. energy: -2.463
local terms energy: -276.311149
where:
bonds (distance) C4'-P energy: -50.225
bonds (distance) P-C4' energy: -49.144
flat angles C4'-P-C4' energy: -55.688
flat angles P-C4'-P energy: -39.966
tors. eta vs tors. theta energy: -81.288
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: 3, replica: 3
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -879.107613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.107613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.488372 (E_RNA)
where:
Base-Base interactions energy: -620.938
where: short stacking energy: -253.384
Base-Backbone interact. energy: 0.359
local terms energy: -258.909127
where:
bonds (distance) C4'-P energy: -40.377
bonds (distance) P-C4' energy: -53.480
flat angles C4'-P-C4' energy: -53.025
flat angles P-C4'-P energy: -39.718
tors. eta vs tors. theta energy: -72.309
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -854.423523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.423523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.230531 (E_RNA)
where:
Base-Base interactions energy: -606.121
where: short stacking energy: -264.255
Base-Backbone interact. energy: -0.137
local terms energy: -248.972928
where:
bonds (distance) C4'-P energy: -39.822
bonds (distance) P-C4' energy: -45.717
flat angles C4'-P-C4' energy: -54.278
flat angles P-C4'-P energy: -36.326
tors. eta vs tors. theta energy: -72.830
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: 10
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -848.670344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.670344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.159687 (E_RNA)
where:
Base-Base interactions energy: -614.754
where: short stacking energy: -262.838
Base-Backbone interact. energy: -0.265
local terms energy: -234.141115
where:
bonds (distance) C4'-P energy: -43.005
bonds (distance) P-C4' energy: -35.417
flat angles C4'-P-C4' energy: -48.842
flat angles P-C4'-P energy: -34.598
tors. eta vs tors. theta energy: -72.279
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -826.169006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.169006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.954642 (E_RNA)
where:
Base-Base interactions energy: -577.201
where: short stacking energy: -228.305
Base-Backbone interact. energy: -1.271
local terms energy: -252.482686
where:
bonds (distance) C4'-P energy: -47.888
bonds (distance) P-C4' energy: -53.028
flat angles C4'-P-C4' energy: -47.206
flat angles P-C4'-P energy: -35.892
tors. eta vs tors. theta energy: -68.469
Dist. restrs. and SS energy: 4.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -784.358470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.358470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.756223 (E_RNA)
where:
Base-Base interactions energy: -547.005
where: short stacking energy: -221.677
Base-Backbone interact. energy: -1.555
local terms energy: -237.195943
where:
bonds (distance) C4'-P energy: -43.016
bonds (distance) P-C4' energy: -49.706
flat angles C4'-P-C4' energy: -53.070
flat angles P-C4'-P energy: -28.925
tors. eta vs tors. theta energy: -62.479
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: 8, replica: 6
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -749.946086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.946086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.366429 (E_RNA)
where:
Base-Base interactions energy: -536.939
where: short stacking energy: -221.889
Base-Backbone interact. energy: -1.029
local terms energy: -213.398779
where:
bonds (distance) C4'-P energy: -46.823
bonds (distance) P-C4' energy: -33.326
flat angles C4'-P-C4' energy: -46.207
flat angles P-C4'-P energy: -28.344
tors. eta vs tors. theta energy: -58.698
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: 240
Temperature: 1.300000
Total energy: -671.189595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.189595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.176097 (E_RNA)
where:
Base-Base interactions energy: -483.713
where: short stacking energy: -202.224
Base-Backbone interact. energy: 2.185
local terms energy: -195.648716
where:
bonds (distance) C4'-P energy: -33.642
bonds (distance) P-C4' energy: -42.877
flat angles C4'-P-C4' energy: -49.663
flat angles P-C4'-P energy: -20.977
tors. eta vs tors. theta energy: -48.490
Dist. restrs. and SS energy: 5.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -677.452338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.452338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.822864 (E_RNA)
where:
Base-Base interactions energy: -468.942
where: short stacking energy: -188.749
Base-Backbone interact. energy: -1.516
local terms energy: -209.364945
where:
bonds (distance) C4'-P energy: -39.118
bonds (distance) P-C4' energy: -38.383
flat angles C4'-P-C4' energy: -51.541
flat angles P-C4'-P energy: -31.011
tors. eta vs tors. theta energy: -49.312
Dist. restrs. and SS energy: 2.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -928.561035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.561035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.243457 (E_RNA)
where:
Base-Base interactions energy: -644.597
where: short stacking energy: -266.913
Base-Backbone interact. energy: -0.093
local terms energy: -284.553231
where:
bonds (distance) C4'-P energy: -54.373
bonds (distance) P-C4' energy: -53.816
flat angles C4'-P-C4' energy: -61.584
flat angles P-C4'-P energy: -39.397
tors. eta vs tors. theta energy: -75.382
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: 2, replica: 3
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -918.064896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.064896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.758931 (E_RNA)
where:
Base-Base interactions energy: -634.339
where: short stacking energy: -270.341
Base-Backbone interact. energy: -1.180
local terms energy: -283.239834
where:
bonds (distance) C4'-P energy: -48.495
bonds (distance) P-C4' energy: -56.864
flat angles C4'-P-C4' energy: -59.754
flat angles P-C4'-P energy: -36.266
tors. eta vs tors. theta energy: -81.861
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: 5
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -910.713379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.713379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.289051 (E_RNA)
where:
Base-Base interactions energy: -640.082
where: short stacking energy: -270.072
Base-Backbone interact. energy: -0.172
local terms energy: -271.035335
where:
bonds (distance) C4'-P energy: -46.117
bonds (distance) P-C4' energy: -53.981
flat angles C4'-P-C4' energy: -52.438
flat angles P-C4'-P energy: -38.043
tors. eta vs tors. theta energy: -80.456
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: 9
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -856.053685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.053685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.786337 (E_RNA)
where:
Base-Base interactions energy: -607.244
where: short stacking energy: -238.357
Base-Backbone interact. energy: -0.961
local terms energy: -248.581142
where:
bonds (distance) C4'-P energy: -44.114
bonds (distance) P-C4' energy: -41.350
flat angles C4'-P-C4' energy: -53.450
flat angles P-C4'-P energy: -44.151
tors. eta vs tors. theta energy: -65.516
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -837.338764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.338764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.011937 (E_RNA)
where:
Base-Base interactions energy: -566.913
where: short stacking energy: -227.331
Base-Backbone interact. energy: -0.303
local terms energy: -270.796012
where:
bonds (distance) C4'-P energy: -56.084
bonds (distance) P-C4' energy: -49.430
flat angles C4'-P-C4' energy: -57.168
flat angles P-C4'-P energy: -40.727
tors. eta vs tors. theta energy: -67.387
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: 6, replica: 7
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -810.441425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.441425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.182404 (E_RNA)
where:
Base-Base interactions energy: -577.921
where: short stacking energy: -245.550
Base-Backbone interact. energy: 0.018
local terms energy: -234.279100
where:
bonds (distance) C4'-P energy: -45.527
bonds (distance) P-C4' energy: -41.276
flat angles C4'-P-C4' energy: -49.182
flat angles P-C4'-P energy: -26.422
tors. eta vs tors. theta energy: -71.872
Dist. restrs. and SS energy: 1.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -768.817940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.817940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.624407 (E_RNA)
where:
Base-Base interactions energy: -541.422
where: short stacking energy: -219.445
Base-Backbone interact. energy: 0.493
local terms energy: -228.695969
where:
bonds (distance) C4'-P energy: -42.579
bonds (distance) P-C4' energy: -47.656
flat angles C4'-P-C4' energy: -52.930
flat angles P-C4'-P energy: -29.238
tors. eta vs tors. theta energy: -56.293
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -689.168222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.168222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.045022 (E_RNA)
where:
Base-Base interactions energy: -478.778
where: short stacking energy: -194.239
Base-Backbone interact. energy: -0.598
local terms energy: -216.668625
where:
bonds (distance) C4'-P energy: -35.837
bonds (distance) P-C4' energy: -52.173
flat angles C4'-P-C4' energy: -40.826
flat angles P-C4'-P energy: -38.932
tors. eta vs tors. theta energy: -48.900
Dist. restrs. and SS energy: 6.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -713.367384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.367384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.355751 (E_RNA)
where:
Base-Base interactions energy: -499.305
where: short stacking energy: -182.552
Base-Backbone interact. energy: -1.868
local terms energy: -213.182721
where:
bonds (distance) C4'-P energy: -30.163
bonds (distance) P-C4' energy: -46.371
flat angles C4'-P-C4' energy: -50.795
flat angles P-C4'-P energy: -34.150
tors. eta vs tors. theta energy: -51.704
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: 10, replica: 4
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -682.638242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.638242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.835063 (E_RNA)
where:
Base-Base interactions energy: -480.269
where: short stacking energy: -181.822
Base-Backbone interact. energy: 2.467
local terms energy: -206.032505
where:
bonds (distance) C4'-P energy: -37.795
bonds (distance) P-C4' energy: -39.224
flat angles C4'-P-C4' energy: -52.288
flat angles P-C4'-P energy: -30.643
tors. eta vs tors. theta energy: -46.083
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: 1, replica: 2
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -929.994945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.994945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.712267 (E_RNA)
where:
Base-Base interactions energy: -654.614
where: short stacking energy: -272.218
Base-Backbone interact. energy: -0.901
local terms energy: -275.197025
where:
bonds (distance) C4'-P energy: -51.415
bonds (distance) P-C4' energy: -55.696
flat angles C4'-P-C4' energy: -52.791
flat angles P-C4'-P energy: -34.830
tors. eta vs tors. theta energy: -80.466
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: 2, replica: 3
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -912.959148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.959148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.827523 (E_RNA)
where:
Base-Base interactions energy: -633.741
where: short stacking energy: -268.792
Base-Backbone interact. energy: -0.811
local terms energy: -279.275271
where:
bonds (distance) C4'-P energy: -50.988
bonds (distance) P-C4' energy: -53.286
flat angles C4'-P-C4' energy: -56.168
flat angles P-C4'-P energy: -43.328
tors. eta vs tors. theta energy: -75.505
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: 5
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -900.457442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.457442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.862228 (E_RNA)
where:
Base-Base interactions energy: -627.214
where: short stacking energy: -257.750
Base-Backbone interact. energy: -0.502
local terms energy: -273.146436
where:
bonds (distance) C4'-P energy: -52.419
bonds (distance) P-C4' energy: -42.966
flat angles C4'-P-C4' energy: -60.805
flat angles P-C4'-P energy: -39.319
tors. eta vs tors. theta energy: -77.637
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: 9
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -861.001433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.001433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.351898 (E_RNA)
where:
Base-Base interactions energy: -607.670
where: short stacking energy: -251.740
Base-Backbone interact. energy: 0.334
local terms energy: -254.016312
where:
bonds (distance) C4'-P energy: -54.122
bonds (distance) P-C4' energy: -43.487
flat angles C4'-P-C4' energy: -60.965
flat angles P-C4'-P energy: -30.678
tors. eta vs tors. theta energy: -64.764
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -843.846202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.846202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.591276 (E_RNA)
where:
Base-Base interactions energy: -599.596
where: short stacking energy: -249.631
Base-Backbone interact. energy: -1.254
local terms energy: -243.741348
where:
bonds (distance) C4'-P energy: -41.058
bonds (distance) P-C4' energy: -42.275
flat angles C4'-P-C4' energy: -53.322
flat angles P-C4'-P energy: -34.811
tors. eta vs tors. theta energy: -72.275
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: 6, replica: 7
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -828.201419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.201419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.568780 (E_RNA)
where:
Base-Base interactions energy: -585.635
where: short stacking energy: -233.309
Base-Backbone interact. energy: -0.692
local terms energy: -243.241244
where:
bonds (distance) C4'-P energy: -37.703
bonds (distance) P-C4' energy: -42.396
flat angles C4'-P-C4' energy: -54.994
flat angles P-C4'-P energy: -41.255
tors. eta vs tors. theta energy: -66.893
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: 7, replica: 1
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -723.740586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.740586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.923696 (E_RNA)
where:
Base-Base interactions energy: -499.816
where: short stacking energy: -220.241
Base-Backbone interact. energy: 0.244
local terms energy: -228.351771
where:
bonds (distance) C4'-P energy: -48.592
bonds (distance) P-C4' energy: -48.182
flat angles C4'-P-C4' energy: -50.048
flat angles P-C4'-P energy: -27.869
tors. eta vs tors. theta energy: -53.660
Dist. restrs. and SS energy: 4.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -761.785083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.785083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.716378 (E_RNA)
where:
Base-Base interactions energy: -522.413
where: short stacking energy: -207.858
Base-Backbone interact. energy: 0.072
local terms energy: -240.375190
where:
bonds (distance) C4'-P energy: -54.825
bonds (distance) P-C4' energy: -52.381
flat angles C4'-P-C4' energy: -36.736
flat angles P-C4'-P energy: -32.573
tors. eta vs tors. theta energy: -63.860
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: 9, replica: 4
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -708.615046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.615046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.767759 (E_RNA)
where:
Base-Base interactions energy: -501.184
where: short stacking energy: -207.806
Base-Backbone interact. energy: -1.735
local terms energy: -208.849400
where:
bonds (distance) C4'-P energy: -43.280
bonds (distance) P-C4' energy: -38.020
flat angles C4'-P-C4' energy: -39.869
flat angles P-C4'-P energy: -31.516
tors. eta vs tors. theta energy: -56.164
Dist. restrs. and SS energy: 3.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -685.661236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.661236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.254701 (E_RNA)
where:
Base-Base interactions energy: -497.043
where: short stacking energy: -192.864
Base-Backbone interact. energy: -1.312
local terms energy: -188.899710
where:
bonds (distance) C4'-P energy: -37.262
bonds (distance) P-C4' energy: -39.405
flat angles C4'-P-C4' energy: -50.368
flat angles P-C4'-P energy: -16.760
tors. eta vs tors. theta energy: -45.105
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: 1, replica: 2
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -929.091288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.091288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.698851 (E_RNA)
where:
Base-Base interactions energy: -649.096
where: short stacking energy: -272.801
Base-Backbone interact. energy: -0.199
local terms energy: -280.404460
where:
bonds (distance) C4'-P energy: -51.494
bonds (distance) P-C4' energy: -46.087
flat angles C4'-P-C4' energy: -53.542
flat angles P-C4'-P energy: -45.564
tors. eta vs tors. theta energy: -83.718
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: 2, replica: 3
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -911.681024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.681024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.927949 (E_RNA)
where:
Base-Base interactions energy: -643.327
where: short stacking energy: -282.116
Base-Backbone interact. energy: -0.944
local terms energy: -267.656650
where:
bonds (distance) C4'-P energy: -43.421
bonds (distance) P-C4' energy: -48.564
flat angles C4'-P-C4' energy: -59.819
flat angles P-C4'-P energy: -36.788
tors. eta vs tors. theta energy: -79.064
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -887.479142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.479142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.148345 (E_RNA)
where:
Base-Base interactions energy: -631.583
where: short stacking energy: -253.559
Base-Backbone interact. energy: -0.249
local terms energy: -256.316228
where:
bonds (distance) C4'-P energy: -45.516
bonds (distance) P-C4' energy: -48.144
flat angles C4'-P-C4' energy: -56.583
flat angles P-C4'-P energy: -35.153
tors. eta vs tors. theta energy: -70.920
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: 4, replica: 10
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -869.600955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.600955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.785376 (E_RNA)
where:
Base-Base interactions energy: -601.868
where: short stacking energy: -255.523
Base-Backbone interact. energy: -0.909
local terms energy: -268.008011
where:
bonds (distance) C4'-P energy: -48.741
bonds (distance) P-C4' energy: -48.795
flat angles C4'-P-C4' energy: -58.363
flat angles P-C4'-P energy: -36.960
tors. eta vs tors. theta energy: -75.149
Dist. restrs. and SS energy: 1.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -845.528476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.528476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.579516 (E_RNA)
where:
Base-Base interactions energy: -605.301
where: short stacking energy: -247.375
Base-Backbone interact. energy: 0.282
local terms energy: -241.560815
where:
bonds (distance) C4'-P energy: -42.947
bonds (distance) P-C4' energy: -44.260
flat angles C4'-P-C4' energy: -56.147
flat angles P-C4'-P energy: -34.637
tors. eta vs tors. theta energy: -63.570
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: 6, replica: 7
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -853.892965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.892965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.502691 (E_RNA)
where:
Base-Base interactions energy: -592.079
where: short stacking energy: -250.633
Base-Backbone interact. energy: 1.336
local terms energy: -263.759700
where:
bonds (distance) C4'-P energy: -50.094
bonds (distance) P-C4' energy: -52.015
flat angles C4'-P-C4' energy: -56.403
flat angles P-C4'-P energy: -33.929
tors. eta vs tors. theta energy: -71.319
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: 7, replica: 1
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -757.357406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.357406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.713628 (E_RNA)
where:
Base-Base interactions energy: -544.845
where: short stacking energy: -220.174
Base-Backbone interact. energy: -1.295
local terms energy: -211.573283
where:
bonds (distance) C4'-P energy: -34.175
bonds (distance) P-C4' energy: -41.795
flat angles C4'-P-C4' energy: -50.521
flat angles P-C4'-P energy: -33.696
tors. eta vs tors. theta energy: -51.387
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: 8, replica: 8
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -757.573455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.573455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.249606 (E_RNA)
where:
Base-Base interactions energy: -545.095
where: short stacking energy: -229.209
Base-Backbone interact. energy: -0.140
local terms energy: -213.015085
where:
bonds (distance) C4'-P energy: -33.676
bonds (distance) P-C4' energy: -44.661
flat angles C4'-P-C4' energy: -43.148
flat angles P-C4'-P energy: -33.090
tors. eta vs tors. theta energy: -58.441
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -681.057125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.057125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.631961 (E_RNA)
where:
Base-Base interactions energy: -477.673
where: short stacking energy: -198.038
Base-Backbone interact. energy: -0.890
local terms energy: -210.069697
where:
bonds (distance) C4'-P energy: -25.476
bonds (distance) P-C4' energy: -48.884
flat angles C4'-P-C4' energy: -52.898
flat angles P-C4'-P energy: -37.097
tors. eta vs tors. theta energy: -45.715
Dist. restrs. and SS energy: 7.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -685.823420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.823420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.079519 (E_RNA)
where:
Base-Base interactions energy: -477.020
where: short stacking energy: -190.977
Base-Backbone interact. energy: -0.040
local terms energy: -209.019292
where:
bonds (distance) C4'-P energy: -23.368
bonds (distance) P-C4' energy: -41.696
flat angles C4'-P-C4' energy: -53.556
flat angles P-C4'-P energy: -31.259
tors. eta vs tors. theta energy: -59.141
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -941.066842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.066842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.045387 (E_RNA)
where:
Base-Base interactions energy: -648.757
where: short stacking energy: -272.688
Base-Backbone interact. energy: 0.444
local terms energy: -293.732495
where:
bonds (distance) C4'-P energy: -59.166
bonds (distance) P-C4' energy: -47.234
flat angles C4'-P-C4' energy: -61.800
flat angles P-C4'-P energy: -44.602
tors. eta vs tors. theta energy: -80.930
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: 3
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -905.914958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.914958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.231987 (E_RNA)
where:
Base-Base interactions energy: -629.325
where: short stacking energy: -260.627
Base-Backbone interact. energy: -0.407
local terms energy: -276.499917
where:
bonds (distance) C4'-P energy: -56.404
bonds (distance) P-C4' energy: -48.209
flat angles C4'-P-C4' energy: -57.647
flat angles P-C4'-P energy: -34.383
tors. eta vs tors. theta energy: -79.856
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -887.617082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.617082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.080791 (E_RNA)
where:
Base-Base interactions energy: -621.368
where: short stacking energy: -270.349
Base-Backbone interact. energy: -0.907
local terms energy: -265.806223
where:
bonds (distance) C4'-P energy: -50.463
bonds (distance) P-C4' energy: -50.893
flat angles C4'-P-C4' energy: -58.337
flat angles P-C4'-P energy: -36.626
tors. eta vs tors. theta energy: -69.487
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: 4, replica: 5
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -866.540107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.540107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.370908 (E_RNA)
where:
Base-Base interactions energy: -599.937
where: short stacking energy: -233.888
Base-Backbone interact. energy: -0.165
local terms energy: -267.268926
where:
bonds (distance) C4'-P energy: -56.738
bonds (distance) P-C4' energy: -46.339
flat angles C4'-P-C4' energy: -57.452
flat angles P-C4'-P energy: -42.370
tors. eta vs tors. theta energy: -64.371
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: 7
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -857.427956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.427956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.537027 (E_RNA)
where:
Base-Base interactions energy: -604.119
where: short stacking energy: -246.597
Base-Backbone interact. energy: 0.111
local terms energy: -255.528929
where:
bonds (distance) C4'-P energy: -40.107
bonds (distance) P-C4' energy: -51.689
flat angles C4'-P-C4' energy: -54.620
flat angles P-C4'-P energy: -34.242
tors. eta vs tors. theta energy: -74.872
Dist. restrs. and SS energy: 2.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -813.870488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.870488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.635039 (E_RNA)
where:
Base-Base interactions energy: -585.167
where: short stacking energy: -235.873
Base-Backbone interact. energy: -0.904
local terms energy: -236.563589
where:
bonds (distance) C4'-P energy: -43.350
bonds (distance) P-C4' energy: -46.239
flat angles C4'-P-C4' energy: -42.170
flat angles P-C4'-P energy: -36.909
tors. eta vs tors. theta energy: -67.896
Dist. restrs. and SS energy: 8.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -781.294397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.294397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.817765 (E_RNA)
where:
Base-Base interactions energy: -567.948
where: short stacking energy: -231.514
Base-Backbone interact. energy: -0.649
local terms energy: -213.220824
where:
bonds (distance) C4'-P energy: -34.182
bonds (distance) P-C4' energy: -37.886
flat angles C4'-P-C4' energy: -48.600
flat angles P-C4'-P energy: -28.777
tors. eta vs tors. theta energy: -63.775
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: 8, replica: 1
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -743.637250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.637250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.169897 (E_RNA)
where:
Base-Base interactions energy: -546.055
where: short stacking energy: -210.493
Base-Backbone interact. energy: 2.674
local terms energy: -200.789030
where:
bonds (distance) C4'-P energy: -41.543
bonds (distance) P-C4' energy: -40.269
flat angles C4'-P-C4' energy: -42.341
flat angles P-C4'-P energy: -19.635
tors. eta vs tors. theta energy: -57.001
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -691.011117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.011117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.390846 (E_RNA)
where:
Base-Base interactions energy: -467.671
where: short stacking energy: -180.626
Base-Backbone interact. energy: -0.576
local terms energy: -228.143227
where:
bonds (distance) C4'-P energy: -45.106
bonds (distance) P-C4' energy: -45.886
flat angles C4'-P-C4' energy: -54.062
flat angles P-C4'-P energy: -32.203
tors. eta vs tors. theta energy: -50.886
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: 10, replica: 4
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -658.211974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.211974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.449993 (E_RNA)
where:
Base-Base interactions energy: -467.881
where: short stacking energy: -167.041
Base-Backbone interact. energy: 0.276
local terms energy: -191.844899
where:
bonds (distance) C4'-P energy: -33.396
bonds (distance) P-C4' energy: -38.693
flat angles C4'-P-C4' energy: -42.508
flat angles P-C4'-P energy: -27.812
tors. eta vs tors. theta energy: -49.436
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: 1, replica: 2
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -926.010430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.010430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.241747 (E_RNA)
where:
Base-Base interactions energy: -634.837
where: short stacking energy: -270.533
Base-Backbone interact. energy: -0.751
local terms energy: -291.653129
where:
bonds (distance) C4'-P energy: -50.470
bonds (distance) P-C4' energy: -56.574
flat angles C4'-P-C4' energy: -63.453
flat angles P-C4'-P energy: -34.047
tors. eta vs tors. theta energy: -87.108
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: 10
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -903.209490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.209490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.037717 (E_RNA)
where:
Base-Base interactions energy: -631.599
where: short stacking energy: -260.225
Base-Backbone interact. energy: -1.936
local terms energy: -270.502601
where:
bonds (distance) C4'-P energy: -55.231
bonds (distance) P-C4' energy: -55.918
flat angles C4'-P-C4' energy: -50.582
flat angles P-C4'-P energy: -39.630
tors. eta vs tors. theta energy: -69.141
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: 3
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -912.512507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.512507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.168881 (E_RNA)
where:
Base-Base interactions energy: -641.430
where: short stacking energy: -263.038
Base-Backbone interact. energy: -1.232
local terms energy: -270.506885
where:
bonds (distance) C4'-P energy: -47.192
bonds (distance) P-C4' energy: -51.232
flat angles C4'-P-C4' energy: -50.897
flat angles P-C4'-P energy: -41.991
tors. eta vs tors. theta energy: -79.194
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: 4, replica: 5
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -869.412090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.412090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.289181 (E_RNA)
where:
Base-Base interactions energy: -615.220
where: short stacking energy: -259.827
Base-Backbone interact. energy: -0.179
local terms energy: -255.890284
where:
bonds (distance) C4'-P energy: -48.033
bonds (distance) P-C4' energy: -44.973
flat angles C4'-P-C4' energy: -50.074
flat angles P-C4'-P energy: -40.851
tors. eta vs tors. theta energy: -71.960
Dist. restrs. and SS energy: 1.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -864.150108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.150108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.356031 (E_RNA)
where:
Base-Base interactions energy: -595.069
where: short stacking energy: -242.748
Base-Backbone interact. energy: -0.857
local terms energy: -269.430535
where:
bonds (distance) C4'-P energy: -52.522
bonds (distance) P-C4' energy: -59.709
flat angles C4'-P-C4' energy: -50.552
flat angles P-C4'-P energy: -41.754
tors. eta vs tors. theta energy: -64.893
Dist. restrs. and SS energy: 1.206 (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: 8
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -815.066243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.066243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.510971 (E_RNA)
where:
Base-Base interactions energy: -568.630
where: short stacking energy: -227.620
Base-Backbone interact. energy: -0.613
local terms energy: -247.268171
where:
bonds (distance) C4'-P energy: -50.688
bonds (distance) P-C4' energy: -43.165
flat angles C4'-P-C4' energy: -51.987
flat angles P-C4'-P energy: -36.950
tors. eta vs tors. theta energy: -64.478
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: 7, replica: 9
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -805.829948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.829948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.568101 (E_RNA)
where:
Base-Base interactions energy: -566.215
where: short stacking energy: -232.131
Base-Backbone interact. energy: -1.012
local terms energy: -239.340664
where:
bonds (distance) C4'-P energy: -37.215
bonds (distance) P-C4' energy: -55.613
flat angles C4'-P-C4' energy: -49.699
flat angles P-C4'-P energy: -31.177
tors. eta vs tors. theta energy: -65.637
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -772.353698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.353698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.272137 (E_RNA)
where:
Base-Base interactions energy: -552.933
where: short stacking energy: -218.605
Base-Backbone interact. energy: -0.967
local terms energy: -219.371827
where:
bonds (distance) C4'-P energy: -39.876
bonds (distance) P-C4' energy: -37.522
flat angles C4'-P-C4' energy: -48.596
flat angles P-C4'-P energy: -31.934
tors. eta vs tors. theta energy: -61.443
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: 9, replica: 6
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -669.491680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.491680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.187945 (E_RNA)
where:
Base-Base interactions energy: -459.215
where: short stacking energy: -178.900
Base-Backbone interact. energy: -3.281
local terms energy: -208.692122
where:
bonds (distance) C4'-P energy: -45.179
bonds (distance) P-C4' energy: -45.882
flat angles C4'-P-C4' energy: -38.666
flat angles P-C4'-P energy: -34.351
tors. eta vs tors. theta energy: -44.614
Dist. restrs. and SS energy: 1.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -660.007915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.007915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.623208 (E_RNA)
where:
Base-Base interactions energy: -462.798
where: short stacking energy: -183.456
Base-Backbone interact. energy: -1.122
local terms energy: -197.703318
where:
bonds (distance) C4'-P energy: -37.551
bonds (distance) P-C4' energy: -42.185
flat angles C4'-P-C4' energy: -51.749
flat angles P-C4'-P energy: -23.442
tors. eta vs tors. theta energy: -42.775
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: 1, replica: 10
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -917.866667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.866667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.964298 (E_RNA)
where:
Base-Base interactions energy: -640.523
where: short stacking energy: -268.517
Base-Backbone interact. energy: -0.270
local terms energy: -277.171571
where:
bonds (distance) C4'-P energy: -55.365
bonds (distance) P-C4' energy: -42.561
flat angles C4'-P-C4' energy: -58.923
flat angles P-C4'-P energy: -41.336
tors. eta vs tors. theta energy: -78.986
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -916.146482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.146482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.872287 (E_RNA)
where:
Base-Base interactions energy: -638.587
where: short stacking energy: -278.148
Base-Backbone interact. energy: -0.130
local terms energy: -278.154597
where:
bonds (distance) C4'-P energy: -49.053
bonds (distance) P-C4' energy: -48.995
flat angles C4'-P-C4' energy: -56.746
flat angles P-C4'-P energy: -37.808
tors. eta vs tors. theta energy: -85.552
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: 3
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -905.029559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.029559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.056495 (E_RNA)
where:
Base-Base interactions energy: -626.409
where: short stacking energy: -250.589
Base-Backbone interact. energy: -1.534
local terms energy: -278.113053
where:
bonds (distance) C4'-P energy: -49.113
bonds (distance) P-C4' energy: -50.948
flat angles C4'-P-C4' energy: -59.592
flat angles P-C4'-P energy: -42.979
tors. eta vs tors. theta energy: -75.482
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: 4, replica: 5
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -843.925055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.925055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.799157 (E_RNA)
where:
Base-Base interactions energy: -588.775
where: short stacking energy: -232.674
Base-Backbone interact. energy: -0.629
local terms energy: -255.394973
where:
bonds (distance) C4'-P energy: -46.333
bonds (distance) P-C4' energy: -42.046
flat angles C4'-P-C4' energy: -61.195
flat angles P-C4'-P energy: -39.294
tors. eta vs tors. theta energy: -66.527
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: 5, replica: 8
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -855.550845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.550845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.686529 (E_RNA)
where:
Base-Base interactions energy: -598.986
where: short stacking energy: -246.858
Base-Backbone interact. energy: -0.185
local terms energy: -256.516042
where:
bonds (distance) C4'-P energy: -53.242
bonds (distance) P-C4' energy: -53.272
flat angles C4'-P-C4' energy: -50.454
flat angles P-C4'-P energy: -30.148
tors. eta vs tors. theta energy: -69.399
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -840.396632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.396632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.444188 (E_RNA)
where:
Base-Base interactions energy: -590.613
where: short stacking energy: -245.188
Base-Backbone interact. energy: -0.166
local terms energy: -250.665406
where:
bonds (distance) C4'-P energy: -33.402
bonds (distance) P-C4' energy: -45.001
flat angles C4'-P-C4' energy: -53.786
flat angles P-C4'-P energy: -40.312
tors. eta vs tors. theta energy: -78.165
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: 7, replica: 9
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -806.314806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.314806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.463074 (E_RNA)
where:
Base-Base interactions energy: -575.846
where: short stacking energy: -252.269
Base-Backbone interact. energy: -0.609
local terms energy: -231.007829
where:
bonds (distance) C4'-P energy: -32.043
bonds (distance) P-C4' energy: -41.954
flat angles C4'-P-C4' energy: -49.989
flat angles P-C4'-P energy: -36.254
tors. eta vs tors. theta energy: -70.768
Dist. restrs. and SS energy: 1.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -756.169316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.169316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.054428 (E_RNA)
where:
Base-Base interactions energy: -541.304
where: short stacking energy: -207.730
Base-Backbone interact. energy: -0.312
local terms energy: -219.438628
where:
bonds (distance) C4'-P energy: -39.914
bonds (distance) P-C4' energy: -44.939
flat angles C4'-P-C4' energy: -45.694
flat angles P-C4'-P energy: -25.660
tors. eta vs tors. theta energy: -63.231
Dist. restrs. and SS energy: 4.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -699.758510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.758510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.631780 (E_RNA)
where:
Base-Base interactions energy: -481.936
where: short stacking energy: -192.203
Base-Backbone interact. energy: -0.362
local terms energy: -218.333227
where:
bonds (distance) C4'-P energy: -51.353
bonds (distance) P-C4' energy: -44.598
flat angles C4'-P-C4' energy: -46.919
flat angles P-C4'-P energy: -27.588
tors. eta vs tors. theta energy: -47.875
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -673.990246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.990246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.344784 (E_RNA)
where:
Base-Base interactions energy: -463.397
where: short stacking energy: -186.916
Base-Backbone interact. energy: -1.091
local terms energy: -210.857740
where:
bonds (distance) C4'-P energy: -36.315
bonds (distance) P-C4' energy: -52.239
flat angles C4'-P-C4' energy: -47.711
flat angles P-C4'-P energy: -25.458
tors. eta vs tors. theta energy: -49.136
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: 1, replica: 10
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -914.989533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.989533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.237432 (E_RNA)
where:
Base-Base interactions energy: -645.249
where: short stacking energy: -268.578
Base-Backbone interact. energy: -1.164
local terms energy: -268.824231
where:
bonds (distance) C4'-P energy: -45.752
bonds (distance) P-C4' energy: -50.875
flat angles C4'-P-C4' energy: -58.677
flat angles P-C4'-P energy: -36.075
tors. eta vs tors. theta energy: -77.445
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -917.899395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.899395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.095122 (E_RNA)
where:
Base-Base interactions energy: -648.176
where: short stacking energy: -267.925
Base-Backbone interact. energy: -0.728
local terms energy: -269.191351
where:
bonds (distance) C4'-P energy: -53.821
bonds (distance) P-C4' energy: -53.246
flat angles C4'-P-C4' energy: -52.521
flat angles P-C4'-P energy: -36.845
tors. eta vs tors. theta energy: -72.758
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -881.456703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.456703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.881587 (E_RNA)
where:
Base-Base interactions energy: -622.140
where: short stacking energy: -265.789
Base-Backbone interact. energy: -0.653
local terms energy: -259.088900
where:
bonds (distance) C4'-P energy: -47.643
bonds (distance) P-C4' energy: -49.398
flat angles C4'-P-C4' energy: -57.328
flat angles P-C4'-P energy: -30.251
tors. eta vs tors. theta energy: -74.469
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -860.478549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.478549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.987426 (E_RNA)
where:
Base-Base interactions energy: -601.685
where: short stacking energy: -245.649
Base-Backbone interact. energy: -1.150
local terms energy: -258.152485
where:
bonds (distance) C4'-P energy: -47.947
bonds (distance) P-C4' energy: -49.088
flat angles C4'-P-C4' energy: -56.373
flat angles P-C4'-P energy: -31.370
tors. eta vs tors. theta energy: -73.375
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: 5
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -835.106344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.106344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.996270 (E_RNA)
where:
Base-Base interactions energy: -591.214
where: short stacking energy: -236.846
Base-Backbone interact. energy: -0.882
local terms energy: -243.900473
where:
bonds (distance) C4'-P energy: -43.493
bonds (distance) P-C4' energy: -51.337
flat angles C4'-P-C4' energy: -50.939
flat angles P-C4'-P energy: -34.236
tors. eta vs tors. theta energy: -63.896
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: 6, replica: 9
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -842.251903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.251903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.979254 (E_RNA)
where:
Base-Base interactions energy: -604.806
where: short stacking energy: -261.656
Base-Backbone interact. energy: -0.262
local terms energy: -237.911177
where:
bonds (distance) C4'-P energy: -40.025
bonds (distance) P-C4' energy: -47.033
flat angles C4'-P-C4' energy: -46.929
flat angles P-C4'-P energy: -30.837
tors. eta vs tors. theta energy: -73.088
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -813.960740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.960740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.955945 (E_RNA)
where:
Base-Base interactions energy: -577.584
where: short stacking energy: -250.745
Base-Backbone interact. energy: -1.027
local terms energy: -236.344299
where:
bonds (distance) C4'-P energy: -34.315
bonds (distance) P-C4' energy: -40.275
flat angles C4'-P-C4' energy: -49.499
flat angles P-C4'-P energy: -38.447
tors. eta vs tors. theta energy: -73.809
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -755.343896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.343896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.451598 (E_RNA)
where:
Base-Base interactions energy: -556.514
where: short stacking energy: -243.351
Base-Backbone interact. energy: 2.192
local terms energy: -202.129075
where:
bonds (distance) C4'-P energy: -25.568
bonds (distance) P-C4' energy: -41.819
flat angles C4'-P-C4' energy: -39.337
flat angles P-C4'-P energy: -29.113
tors. eta vs tors. theta energy: -66.292
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: 4
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -701.309402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.309402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.489446 (E_RNA)
where:
Base-Base interactions energy: -508.205
where: short stacking energy: -196.646
Base-Backbone interact. energy: -0.489
local terms energy: -193.795565
where:
bonds (distance) C4'-P energy: -34.143
bonds (distance) P-C4' energy: -40.269
flat angles C4'-P-C4' energy: -46.912
flat angles P-C4'-P energy: -27.480
tors. eta vs tors. theta energy: -44.991
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: 10, replica: 6
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -691.181482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.181482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.640416 (E_RNA)
where:
Base-Base interactions energy: -489.861
where: short stacking energy: -198.701
Base-Backbone interact. energy: 1.634
local terms energy: -204.414127
where:
bonds (distance) C4'-P energy: -43.350
bonds (distance) P-C4' energy: -38.189
flat angles C4'-P-C4' energy: -43.896
flat angles P-C4'-P energy: -28.393
tors. eta vs tors. theta energy: -50.586
Dist. restrs. and SS energy: 1.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -929.261488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.261488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.841434 (E_RNA)
where:
Base-Base interactions energy: -641.545
where: short stacking energy: -253.144
Base-Backbone interact. energy: 1.755
local terms energy: -290.051586
where:
bonds (distance) C4'-P energy: -55.718
bonds (distance) P-C4' energy: -58.417
flat angles C4'-P-C4' energy: -59.104
flat angles P-C4'-P energy: -44.177
tors. eta vs tors. theta energy: -72.635
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: 2, replica: 3
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -910.355915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.355915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.984334 (E_RNA)
where:
Base-Base interactions energy: -646.187
where: short stacking energy: -268.723
Base-Backbone interact. energy: 1.293
local terms energy: -266.090423
where:
bonds (distance) C4'-P energy: -51.737
bonds (distance) P-C4' energy: -43.409
flat angles C4'-P-C4' energy: -54.418
flat angles P-C4'-P energy: -35.785
tors. eta vs tors. theta energy: -80.742
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: 3, replica: 2
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -881.694429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.694429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.674589 (E_RNA)
where:
Base-Base interactions energy: -615.346
where: short stacking energy: -262.101
Base-Backbone interact. energy: -0.191
local terms energy: -267.137865
where:
bonds (distance) C4'-P energy: -50.730
bonds (distance) P-C4' energy: -56.253
flat angles C4'-P-C4' energy: -52.638
flat angles P-C4'-P energy: -35.354
tors. eta vs tors. theta energy: -72.162
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: 4, replica: 8
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -858.474679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.474679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.045227 (E_RNA)
where:
Base-Base interactions energy: -604.383
where: short stacking energy: -252.188
Base-Backbone interact. energy: -0.655
local terms energy: -254.007573
where:
bonds (distance) C4'-P energy: -49.042
bonds (distance) P-C4' energy: -54.358
flat angles C4'-P-C4' energy: -47.733
flat angles P-C4'-P energy: -37.390
tors. eta vs tors. theta energy: -65.484
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: 5, replica: 9
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -839.971325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.971325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.587541 (E_RNA)
where:
Base-Base interactions energy: -599.391
where: short stacking energy: -258.288
Base-Backbone interact. energy: 0.544
local terms energy: -242.741271
where:
bonds (distance) C4'-P energy: -42.922
bonds (distance) P-C4' energy: -43.782
flat angles C4'-P-C4' energy: -58.284
flat angles P-C4'-P energy: -24.742
tors. eta vs tors. theta energy: -73.010
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: 6, replica: 5
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -814.623319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.623319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.282199 (E_RNA)
where:
Base-Base interactions energy: -589.664
where: short stacking energy: -241.502
Base-Backbone interact. energy: 0.768
local terms energy: -226.386117
where:
bonds (distance) C4'-P energy: -40.283
bonds (distance) P-C4' energy: -44.406
flat angles C4'-P-C4' energy: -49.217
flat angles P-C4'-P energy: -21.072
tors. eta vs tors. theta energy: -71.407
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: 7, replica: 7
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -794.383902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.383902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.151720 (E_RNA)
where:
Base-Base interactions energy: -547.153
where: short stacking energy: -232.322
Base-Backbone interact. energy: -0.130
local terms energy: -247.869088
where:
bonds (distance) C4'-P energy: -42.016
bonds (distance) P-C4' energy: -51.103
flat angles C4'-P-C4' energy: -53.443
flat angles P-C4'-P energy: -40.231
tors. eta vs tors. theta energy: -61.076
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -749.937659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.937659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.571594 (E_RNA)
where:
Base-Base interactions energy: -536.415
where: short stacking energy: -211.258
Base-Backbone interact. energy: -1.764
local terms energy: -212.392708
where:
bonds (distance) C4'-P energy: -31.649
bonds (distance) P-C4' energy: -51.010
flat angles C4'-P-C4' energy: -45.542
flat angles P-C4'-P energy: -30.103
tors. eta vs tors. theta energy: -54.089
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: 9, replica: 4
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -690.775506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.775506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.252493 (E_RNA)
where:
Base-Base interactions energy: -489.184
where: short stacking energy: -183.630
Base-Backbone interact. energy: -1.085
local terms energy: -201.983787
where:
bonds (distance) C4'-P energy: -35.995
bonds (distance) P-C4' energy: -46.527
flat angles C4'-P-C4' energy: -50.666
flat angles P-C4'-P energy: -17.610
tors. eta vs tors. theta energy: -51.186
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: 10, replica: 6
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -655.740569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.740569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.152783 (E_RNA)
where:
Base-Base interactions energy: -466.766
where: short stacking energy: -175.007
Base-Backbone interact. energy: 0.483
local terms energy: -195.869966
where:
bonds (distance) C4'-P energy: -48.230
bonds (distance) P-C4' energy: -38.788
flat angles C4'-P-C4' energy: -36.294
flat angles P-C4'-P energy: -30.178
tors. eta vs tors. theta energy: -42.380
Dist. restrs. and SS energy: 6.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -919.068322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.068322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.201112 (E_RNA)
where:
Base-Base interactions energy: -652.092
where: short stacking energy: -264.558
Base-Backbone interact. energy: -1.134
local terms energy: -265.974895
where:
bonds (distance) C4'-P energy: -53.379
bonds (distance) P-C4' energy: -54.796
flat angles C4'-P-C4' energy: -53.015
flat angles P-C4'-P energy: -41.174
tors. eta vs tors. theta energy: -63.611
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -918.572564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.572564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.888772 (E_RNA)
where:
Base-Base interactions energy: -637.295
where: short stacking energy: -272.352
Base-Backbone interact. energy: -0.267
local terms energy: -281.326688
where:
bonds (distance) C4'-P energy: -47.597
bonds (distance) P-C4' energy: -48.234
flat angles C4'-P-C4' energy: -60.365
flat angles P-C4'-P energy: -46.649
tors. eta vs tors. theta energy: -78.482
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -892.052590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.052590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.250991 (E_RNA)
where:
Base-Base interactions energy: -635.620
where: short stacking energy: -254.451
Base-Backbone interact. energy: -2.367
local terms energy: -254.263718
where:
bonds (distance) C4'-P energy: -43.889
bonds (distance) P-C4' energy: -50.849
flat angles C4'-P-C4' energy: -47.504
flat angles P-C4'-P energy: -38.437
tors. eta vs tors. theta energy: -73.585
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -886.154878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.154878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.516499 (E_RNA)
where:
Base-Base interactions energy: -623.414
where: short stacking energy: -258.432
Base-Backbone interact. energy: -0.280
local terms energy: -262.822743
where:
bonds (distance) C4'-P energy: -49.862
bonds (distance) P-C4' energy: -45.260
flat angles C4'-P-C4' energy: -61.490
flat angles P-C4'-P energy: -30.895
tors. eta vs tors. theta energy: -75.315
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -817.616824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.616824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.237479 (E_RNA)
where:
Base-Base interactions energy: -578.121
where: short stacking energy: -233.064
Base-Backbone interact. energy: -0.454
local terms energy: -240.662478
where:
bonds (distance) C4'-P energy: -45.900
bonds (distance) P-C4' energy: -44.415
flat angles C4'-P-C4' energy: -57.569
flat angles P-C4'-P energy: -25.057
tors. eta vs tors. theta energy: -67.722
Dist. restrs. and SS energy: 1.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -820.584411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.584411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.005109 (E_RNA)
where:
Base-Base interactions energy: -581.064
where: short stacking energy: -248.051
Base-Backbone interact. energy: -0.121
local terms energy: -240.820311
where:
bonds (distance) C4'-P energy: -41.782
bonds (distance) P-C4' energy: -48.444
flat angles C4'-P-C4' energy: -52.709
flat angles P-C4'-P energy: -34.585
tors. eta vs tors. theta energy: -63.301
Dist. restrs. and SS energy: 1.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -781.953452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.953452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.554007 (E_RNA)
where:
Base-Base interactions energy: -532.846
where: short stacking energy: -231.672
Base-Backbone interact. energy: -0.304
local terms energy: -249.403371
where:
bonds (distance) C4'-P energy: -42.104
bonds (distance) P-C4' energy: -50.966
flat angles C4'-P-C4' energy: -46.860
flat angles P-C4'-P energy: -39.761
tors. eta vs tors. theta energy: -69.713
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -788.211609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.211609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.976850 (E_RNA)
where:
Base-Base interactions energy: -558.706
where: short stacking energy: -216.659
Base-Backbone interact. energy: 0.743
local terms energy: -231.014343
where:
bonds (distance) C4'-P energy: -38.019
bonds (distance) P-C4' energy: -48.066
flat angles C4'-P-C4' energy: -48.066
flat angles P-C4'-P energy: -30.304
tors. eta vs tors. theta energy: -66.559
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: 9, replica: 4
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -703.361425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.361425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.999481 (E_RNA)
where:
Base-Base interactions energy: -500.893
where: short stacking energy: -207.207
Base-Backbone interact. energy: -0.410
local terms energy: -202.696703
where:
bonds (distance) C4'-P energy: -35.001
bonds (distance) P-C4' energy: -33.754
flat angles C4'-P-C4' energy: -51.179
flat angles P-C4'-P energy: -25.138
tors. eta vs tors. theta energy: -57.625
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: 10, replica: 6
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -669.346937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.346937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.431866 (E_RNA)
where:
Base-Base interactions energy: -466.216
where: short stacking energy: -176.348
Base-Backbone interact. energy: -0.505
local terms energy: -205.711270
where:
bonds (distance) C4'-P energy: -39.183
bonds (distance) P-C4' energy: -41.007
flat angles C4'-P-C4' energy: -47.012
flat angles P-C4'-P energy: -28.054
tors. eta vs tors. theta energy: -50.455
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: 10
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -922.638980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.638980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.555761 (E_RNA)
where:
Base-Base interactions energy: -650.017
where: short stacking energy: -264.743
Base-Backbone interact. energy: -0.235
local terms energy: -273.303615
where:
bonds (distance) C4'-P energy: -51.696
bonds (distance) P-C4' energy: -49.030
flat angles C4'-P-C4' energy: -55.738
flat angles P-C4'-P energy: -43.203
tors. eta vs tors. theta energy: -73.636
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: 2
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -932.090598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.090598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.173243 (E_RNA)
where:
Base-Base interactions energy: -646.898
where: short stacking energy: -274.314
Base-Backbone interact. energy: -0.176
local terms energy: -285.099639
where:
bonds (distance) C4'-P energy: -53.221
bonds (distance) P-C4' energy: -53.522
flat angles C4'-P-C4' energy: -56.550
flat angles P-C4'-P energy: -41.661
tors. eta vs tors. theta energy: -80.146
Dist. restrs. and SS energy: 0.083 (S_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: 250
Temperature: 1.000000
Total energy: -907.227012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.227012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.969076 (E_RNA)
where:
Base-Base interactions energy: -645.425
where: short stacking energy: -250.423
Base-Backbone interact. energy: -1.607
local terms energy: -260.936715
where:
bonds (distance) C4'-P energy: -49.755
bonds (distance) P-C4' energy: -47.524
flat angles C4'-P-C4' energy: -56.063
flat angles P-C4'-P energy: -36.374
tors. eta vs tors. theta energy: -71.221
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: 8
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -868.129716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.129716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.837210 (E_RNA)
where:
Base-Base interactions energy: -607.677
where: short stacking energy: -253.938
Base-Backbone interact. energy: -0.927
local terms energy: -260.232904
where:
bonds (distance) C4'-P energy: -43.994
bonds (distance) P-C4' energy: -57.933
flat angles C4'-P-C4' energy: -56.616
flat angles P-C4'-P energy: -30.359
tors. eta vs tors. theta energy: -71.330
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: 5, replica: 9
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -838.668090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.668090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.118223 (E_RNA)
where:
Base-Base interactions energy: -585.250
where: short stacking energy: -238.799
Base-Backbone interact. energy: -0.450
local terms energy: -254.418095
where:
bonds (distance) C4'-P energy: -46.911
bonds (distance) P-C4' energy: -50.271
flat angles C4'-P-C4' energy: -55.479
flat angles P-C4'-P energy: -32.703
tors. eta vs tors. theta energy: -69.054
Dist. restrs. and SS energy: 1.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -826.255898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.255898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.029234 (E_RNA)
where:
Base-Base interactions energy: -587.525
where: short stacking energy: -240.873
Base-Backbone interact. energy: -1.006
local terms energy: -239.497997
where:
bonds (distance) C4'-P energy: -42.657
bonds (distance) P-C4' energy: -29.996
flat angles C4'-P-C4' energy: -56.448
flat angles P-C4'-P energy: -39.341
tors. eta vs tors. theta energy: -71.056
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: 1
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -795.741731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.741731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.829392 (E_RNA)
where:
Base-Base interactions energy: -557.679
where: short stacking energy: -219.501
Base-Backbone interact. energy: -0.786
local terms energy: -238.363566
where:
bonds (distance) C4'-P energy: -45.889
bonds (distance) P-C4' energy: -43.330
flat angles C4'-P-C4' energy: -46.931
flat angles P-C4'-P energy: -39.715
tors. eta vs tors. theta energy: -62.499
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: 8, replica: 5
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -786.046517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.046517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.188713 (E_RNA)
where:
Base-Base interactions energy: -548.021
where: short stacking energy: -233.067
Base-Backbone interact. energy: -0.266
local terms energy: -239.901572
where:
bonds (distance) C4'-P energy: -39.982
bonds (distance) P-C4' energy: -48.869
flat angles C4'-P-C4' energy: -53.000
flat angles P-C4'-P energy: -38.314
tors. eta vs tors. theta energy: -59.736
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: 9, replica: 6
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -720.849862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.849862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.709582 (E_RNA)
where:
Base-Base interactions energy: -514.639
where: short stacking energy: -195.488
Base-Backbone interact. energy: -2.136
local terms energy: -206.935050
where:
bonds (distance) C4'-P energy: -41.685
bonds (distance) P-C4' energy: -36.614
flat angles C4'-P-C4' energy: -48.180
flat angles P-C4'-P energy: -32.786
tors. eta vs tors. theta energy: -47.669
Dist. restrs. and SS energy: 2.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -698.449576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.449576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.187737 (E_RNA)
where:
Base-Base interactions energy: -514.780
where: short stacking energy: -193.357
Base-Backbone interact. energy: 0.646
local terms energy: -186.053999
where:
bonds (distance) C4'-P energy: -42.121
bonds (distance) P-C4' energy: -38.660
flat angles C4'-P-C4' energy: -42.663
flat angles P-C4'-P energy: -25.955
tors. eta vs tors. theta energy: -36.655
Dist. restrs. and SS energy: 1.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -928.169110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.169110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.066378 (E_RNA)
where:
Base-Base interactions energy: -644.571
where: short stacking energy: -266.734
Base-Backbone interact. energy: -1.304
local terms energy: -283.190880
where:
bonds (distance) C4'-P energy: -51.420
bonds (distance) P-C4' energy: -59.041
flat angles C4'-P-C4' energy: -60.237
flat angles P-C4'-P energy: -36.562
tors. eta vs tors. theta energy: -75.931
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: 3
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -906.549747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.549747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.311894 (E_RNA)
where:
Base-Base interactions energy: -640.482
where: short stacking energy: -269.184
Base-Backbone interact. energy: -0.230
local terms energy: -267.599180
where:
bonds (distance) C4'-P energy: -46.467
bonds (distance) P-C4' energy: -49.233
flat angles C4'-P-C4' energy: -58.171
flat angles P-C4'-P energy: -33.690
tors. eta vs tors. theta energy: -80.039
Dist. restrs. and SS energy: 1.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -906.372030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.372030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.768510 (E_RNA)
where:
Base-Base interactions energy: -636.784
where: short stacking energy: -268.344
Base-Backbone interact. energy: -0.715
local terms energy: -269.269288
where:
bonds (distance) C4'-P energy: -46.907
bonds (distance) P-C4' energy: -46.709
flat angles C4'-P-C4' energy: -55.817
flat angles P-C4'-P energy: -38.168
tors. eta vs tors. theta energy: -81.668
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -880.100079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.100079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.719481 (E_RNA)
where:
Base-Base interactions energy: -620.064
where: short stacking energy: -246.657
Base-Backbone interact. energy: -0.314
local terms energy: -260.341047
where:
bonds (distance) C4'-P energy: -50.694
bonds (distance) P-C4' energy: -48.387
flat angles C4'-P-C4' energy: -50.380
flat angles P-C4'-P energy: -32.627
tors. eta vs tors. theta energy: -78.253
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: 5, replica: 9
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -822.391442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.391442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.907931 (E_RNA)
where:
Base-Base interactions energy: -580.114
where: short stacking energy: -239.668
Base-Backbone interact. energy: -0.287
local terms energy: -242.506974
where:
bonds (distance) C4'-P energy: -43.163
bonds (distance) P-C4' energy: -45.536
flat angles C4'-P-C4' energy: -50.389
flat angles P-C4'-P energy: -30.129
tors. eta vs tors. theta energy: -73.290
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: 6, replica: 7
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -825.086139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.086139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.178235 (E_RNA)
where:
Base-Base interactions energy: -595.973
where: short stacking energy: -247.395
Base-Backbone interact. energy: 0.125
local terms energy: -230.329836
where:
bonds (distance) C4'-P energy: -41.544
bonds (distance) P-C4' energy: -48.274
flat angles C4'-P-C4' energy: -50.374
flat angles P-C4'-P energy: -18.522
tors. eta vs tors. theta energy: -71.615
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: 7, replica: 1
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -806.482419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.482419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.810905 (E_RNA)
where:
Base-Base interactions energy: -560.384
where: short stacking energy: -224.222
Base-Backbone interact. energy: 0.257
local terms energy: -246.683522
where:
bonds (distance) C4'-P energy: -45.580
bonds (distance) P-C4' energy: -45.907
flat angles C4'-P-C4' energy: -49.355
flat angles P-C4'-P energy: -38.034
tors. eta vs tors. theta energy: -67.808
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -776.459731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.459731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.749970 (E_RNA)
where:
Base-Base interactions energy: -533.330
where: short stacking energy: -205.577
Base-Backbone interact. energy: -1.491
local terms energy: -242.929081
where:
bonds (distance) C4'-P energy: -46.895
bonds (distance) P-C4' energy: -46.271
flat angles C4'-P-C4' energy: -50.350
flat angles P-C4'-P energy: -35.421
tors. eta vs tors. theta energy: -63.991
Dist. restrs. and SS energy: 1.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -694.424295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.424295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.036857 (E_RNA)
where:
Base-Base interactions energy: -488.289
where: short stacking energy: -193.308
Base-Backbone interact. energy: -0.688
local terms energy: -206.059861
where:
bonds (distance) C4'-P energy: -46.516
bonds (distance) P-C4' energy: -48.182
flat angles C4'-P-C4' energy: -38.273
flat angles P-C4'-P energy: -25.575
tors. eta vs tors. theta energy: -47.514
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -677.295860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.295860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.139105 (E_RNA)
where:
Base-Base interactions energy: -496.285
where: short stacking energy: -189.868
Base-Backbone interact. energy: -1.467
local terms energy: -182.387582
where:
bonds (distance) C4'-P energy: -37.324
bonds (distance) P-C4' energy: -37.468
flat angles C4'-P-C4' energy: -38.401
flat angles P-C4'-P energy: -21.749
tors. eta vs tors. theta energy: -47.446
Dist. restrs. and SS energy: 2.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -927.795754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.795754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.061700 (E_RNA)
where:
Base-Base interactions energy: -656.219
where: short stacking energy: -267.397
Base-Backbone interact. energy: -0.124
local terms energy: -272.718792
where:
bonds (distance) C4'-P energy: -52.666
bonds (distance) P-C4' energy: -47.496
flat angles C4'-P-C4' energy: -59.517
flat angles P-C4'-P energy: -37.886
tors. eta vs tors. theta energy: -75.155
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: 2, replica: 3
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -928.828125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.828125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.503966 (E_RNA)
where:
Base-Base interactions energy: -636.561
where: short stacking energy: -267.653
Base-Backbone interact. energy: 0.503
local terms energy: -293.445208
where:
bonds (distance) C4'-P energy: -55.361
bonds (distance) P-C4' energy: -52.281
flat angles C4'-P-C4' energy: -60.628
flat angles P-C4'-P energy: -43.479
tors. eta vs tors. theta energy: -81.695
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -894.032620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.032620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.535986 (E_RNA)
where:
Base-Base interactions energy: -615.059
where: short stacking energy: -242.691
Base-Backbone interact. energy: -0.320
local terms energy: -279.156482
where:
bonds (distance) C4'-P energy: -56.783
bonds (distance) P-C4' energy: -54.098
flat angles C4'-P-C4' energy: -54.677
flat angles P-C4'-P energy: -37.258
tors. eta vs tors. theta energy: -76.340
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -874.839482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.839482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.138159 (E_RNA)
where:
Base-Base interactions energy: -623.066
where: short stacking energy: -270.720
Base-Backbone interact. energy: -0.970
local terms energy: -252.101649
where:
bonds (distance) C4'-P energy: -35.462
bonds (distance) P-C4' energy: -52.294
flat angles C4'-P-C4' energy: -57.587
flat angles P-C4'-P energy: -37.648
tors. eta vs tors. theta energy: -69.111
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: 7
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -845.879772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.879772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.906642 (E_RNA)
where:
Base-Base interactions energy: -609.012
where: short stacking energy: -240.908
Base-Backbone interact. energy: -0.045
local terms energy: -237.849776
where:
bonds (distance) C4'-P energy: -41.742
bonds (distance) P-C4' energy: -39.670
flat angles C4'-P-C4' energy: -46.625
flat angles P-C4'-P energy: -34.698
tors. eta vs tors. theta energy: -75.114
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: 9
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -815.960336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.960336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.530260 (E_RNA)
where:
Base-Base interactions energy: -577.705
where: short stacking energy: -232.439
Base-Backbone interact. energy: -0.697
local terms energy: -240.127712
where:
bonds (distance) C4'-P energy: -40.565
bonds (distance) P-C4' energy: -46.080
flat angles C4'-P-C4' energy: -48.837
flat angles P-C4'-P energy: -39.971
tors. eta vs tors. theta energy: -64.675
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: 7, replica: 1
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -806.576269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.576269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.048656 (E_RNA)
where:
Base-Base interactions energy: -570.967
where: short stacking energy: -228.093
Base-Backbone interact. energy: -2.155
local terms energy: -237.926381
where:
bonds (distance) C4'-P energy: -44.377
bonds (distance) P-C4' energy: -45.462
flat angles C4'-P-C4' energy: -48.769
flat angles P-C4'-P energy: -29.750
tors. eta vs tors. theta energy: -69.568
Dist. restrs. and SS energy: 4.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -742.141660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.141660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.234756 (E_RNA)
where:
Base-Base interactions energy: -539.373
where: short stacking energy: -209.680
Base-Backbone interact. energy: -0.182
local terms energy: -204.679131
where:
bonds (distance) C4'-P energy: -39.848
bonds (distance) P-C4' energy: -39.909
flat angles C4'-P-C4' energy: -40.469
flat angles P-C4'-P energy: -25.771
tors. eta vs tors. theta energy: -58.683
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: 9, replica: 6
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -694.526757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.526757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.602916 (E_RNA)
where:
Base-Base interactions energy: -497.909
where: short stacking energy: -210.229
Base-Backbone interact. energy: -0.981
local terms energy: -199.713020
where:
bonds (distance) C4'-P energy: -37.145
bonds (distance) P-C4' energy: -27.078
flat angles C4'-P-C4' energy: -45.021
flat angles P-C4'-P energy: -34.403
tors. eta vs tors. theta energy: -56.067
Dist. restrs. and SS energy: 4.076 (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: 4
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -721.047471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.047471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.240243 (E_RNA)
where:
Base-Base interactions energy: -517.130
where: short stacking energy: -198.620
Base-Backbone interact. energy: -0.432
local terms energy: -204.678579
where:
bonds (distance) C4'-P energy: -42.179
bonds (distance) P-C4' energy: -42.208
flat angles C4'-P-C4' energy: -45.407
flat angles P-C4'-P energy: -24.957
tors. eta vs tors. theta energy: -49.927
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: 1, replica: 10
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -934.873302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.873302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.706509 (E_RNA)
where:
Base-Base interactions energy: -649.034
where: short stacking energy: -257.864
Base-Backbone interact. energy: -1.069
local terms energy: -285.603688
where:
bonds (distance) C4'-P energy: -50.652
bonds (distance) P-C4' energy: -63.662
flat angles C4'-P-C4' energy: -58.643
flat angles P-C4'-P energy: -36.406
tors. eta vs tors. theta energy: -76.240
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -907.994083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.994083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.702141 (E_RNA)
where:
Base-Base interactions energy: -633.963
where: short stacking energy: -269.296
Base-Backbone interact. energy: 1.014
local terms energy: -275.752922
where:
bonds (distance) C4'-P energy: -55.543
bonds (distance) P-C4' energy: -44.350
flat angles C4'-P-C4' energy: -58.307
flat angles P-C4'-P energy: -37.317
tors. eta vs tors. theta energy: -80.237
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: 2
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -900.538659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.538659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.053687 (E_RNA)
where:
Base-Base interactions energy: -626.845
where: short stacking energy: -260.846
Base-Backbone interact. energy: -1.403
local terms energy: -272.805602
where:
bonds (distance) C4'-P energy: -51.625
bonds (distance) P-C4' energy: -43.460
flat angles C4'-P-C4' energy: -59.869
flat angles P-C4'-P energy: -38.508
tors. eta vs tors. theta energy: -79.344
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -885.016636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.016636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.643421 (E_RNA)
where:
Base-Base interactions energy: -618.903
where: short stacking energy: -246.954
Base-Backbone interact. energy: -0.685
local terms energy: -266.056168
where:
bonds (distance) C4'-P energy: -47.114
bonds (distance) P-C4' energy: -54.701
flat angles C4'-P-C4' energy: -55.599
flat angles P-C4'-P energy: -29.822
tors. eta vs tors. theta energy: -78.821
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: 5, replica: 8
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -867.256086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.256086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.832020 (E_RNA)
where:
Base-Base interactions energy: -608.586
where: short stacking energy: -251.742
Base-Backbone interact. energy: -0.896
local terms energy: -258.350000
where:
bonds (distance) C4'-P energy: -45.708
bonds (distance) P-C4' energy: -45.935
flat angles C4'-P-C4' energy: -53.815
flat angles P-C4'-P energy: -35.118
tors. eta vs tors. theta energy: -77.774
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -814.220247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.220247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.025119 (E_RNA)
where:
Base-Base interactions energy: -571.527
where: short stacking energy: -222.232
Base-Backbone interact. energy: -1.037
local terms energy: -243.460142
where:
bonds (distance) C4'-P energy: -39.566
bonds (distance) P-C4' energy: -49.285
flat angles C4'-P-C4' energy: -52.926
flat angles P-C4'-P energy: -37.125
tors. eta vs tors. theta energy: -64.559
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: 9
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -798.656088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.656088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.347278 (E_RNA)
where:
Base-Base interactions energy: -559.838
where: short stacking energy: -239.514
Base-Backbone interact. energy: -0.072
local terms energy: -241.437028
where:
bonds (distance) C4'-P energy: -48.810
bonds (distance) P-C4' energy: -37.903
flat angles C4'-P-C4' energy: -49.878
flat angles P-C4'-P energy: -34.970
tors. eta vs tors. theta energy: -69.875
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: 5
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -789.681969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.681969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.985382 (E_RNA)
where:
Base-Base interactions energy: -562.493
where: short stacking energy: -240.320
Base-Backbone interact. energy: -0.508
local terms energy: -227.985024
where:
bonds (distance) C4'-P energy: -38.021
bonds (distance) P-C4' energy: -41.871
flat angles C4'-P-C4' energy: -51.286
flat angles P-C4'-P energy: -35.702
tors. eta vs tors. theta energy: -61.104
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: 9, replica: 6
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -702.710027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.710027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.769169 (E_RNA)
where:
Base-Base interactions energy: -492.612
where: short stacking energy: -207.269
Base-Backbone interact. energy: 0.854
local terms energy: -213.010951
where:
bonds (distance) C4'-P energy: -33.294
bonds (distance) P-C4' energy: -43.463
flat angles C4'-P-C4' energy: -51.864
flat angles P-C4'-P energy: -35.368
tors. eta vs tors. theta energy: -49.022
Dist. restrs. and SS energy: 2.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -713.706758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.706758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.593386 (E_RNA)
where:
Base-Base interactions energy: -480.475
where: short stacking energy: -189.577
Base-Backbone interact. energy: -1.575
local terms energy: -233.543321
where:
bonds (distance) C4'-P energy: -51.602
bonds (distance) P-C4' energy: -50.702
flat angles C4'-P-C4' energy: -47.384
flat angles P-C4'-P energy: -31.925
tors. eta vs tors. theta energy: -51.930
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: 1, replica: 10
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -926.795174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.795174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.241791 (E_RNA)
where:
Base-Base interactions energy: -658.744
where: short stacking energy: -284.856
Base-Backbone interact. energy: -0.438
local terms energy: -268.059482
where:
bonds (distance) C4'-P energy: -38.969
bonds (distance) P-C4' energy: -59.675
flat angles C4'-P-C4' energy: -54.002
flat angles P-C4'-P energy: -32.002
tors. eta vs tors. theta energy: -83.411
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -918.812020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.812020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.677347 (E_RNA)
where:
Base-Base interactions energy: -638.083
where: short stacking energy: -269.764
Base-Backbone interact. energy: -0.178
local terms energy: -281.416444
where:
bonds (distance) C4'-P energy: -51.132
bonds (distance) P-C4' energy: -57.348
flat angles C4'-P-C4' energy: -56.659
flat angles P-C4'-P energy: -43.447
tors. eta vs tors. theta energy: -72.831
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: 3, replica: 2
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -900.299398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.299398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.566105 (E_RNA)
where:
Base-Base interactions energy: -620.586
where: short stacking energy: -260.702
Base-Backbone interact. energy: -0.380
local terms energy: -280.600631
where:
bonds (distance) C4'-P energy: -53.911
bonds (distance) P-C4' energy: -53.795
flat angles C4'-P-C4' energy: -60.309
flat angles P-C4'-P energy: -39.030
tors. eta vs tors. theta energy: -73.556
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: 4, replica: 7
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -869.006469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.006469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.593236 (E_RNA)
where:
Base-Base interactions energy: -607.215
where: short stacking energy: -264.614
Base-Backbone interact. energy: -0.277
local terms energy: -262.101289
where:
bonds (distance) C4'-P energy: -50.546
bonds (distance) P-C4' energy: -49.258
flat angles C4'-P-C4' energy: -52.419
flat angles P-C4'-P energy: -40.542
tors. eta vs tors. theta energy: -69.336
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: 8
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -878.902897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.902897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.665919 (E_RNA)
where:
Base-Base interactions energy: -611.853
where: short stacking energy: -251.343
Base-Backbone interact. energy: -0.161
local terms energy: -267.651929
where:
bonds (distance) C4'-P energy: -53.861
bonds (distance) P-C4' energy: -54.836
flat angles C4'-P-C4' energy: -54.637
flat angles P-C4'-P energy: -34.720
tors. eta vs tors. theta energy: -69.597
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: 1
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -825.140067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.140067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.780856 (E_RNA)
where:
Base-Base interactions energy: -597.051
where: short stacking energy: -241.618
Base-Backbone interact. energy: -0.522
local terms energy: -228.208007
where:
bonds (distance) C4'-P energy: -31.696
bonds (distance) P-C4' energy: -49.582
flat angles C4'-P-C4' energy: -47.515
flat angles P-C4'-P energy: -28.441
tors. eta vs tors. theta energy: -70.974
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: 7, replica: 9
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -792.697183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.697183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.182739 (E_RNA)
where:
Base-Base interactions energy: -569.040
where: short stacking energy: -230.509
Base-Backbone interact. energy: 4.258
local terms energy: -228.400482
where:
bonds (distance) C4'-P energy: -44.449
bonds (distance) P-C4' energy: -40.291
flat angles C4'-P-C4' energy: -50.425
flat angles P-C4'-P energy: -28.651
tors. eta vs tors. theta energy: -64.584
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -722.111013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.111013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.453525 (E_RNA)
where:
Base-Base interactions energy: -485.204
where: short stacking energy: -217.885
Base-Backbone interact. energy: -0.854
local terms energy: -238.395888
where:
bonds (distance) C4'-P energy: -45.196
bonds (distance) P-C4' energy: -45.250
flat angles C4'-P-C4' energy: -44.237
flat angles P-C4'-P energy: -39.456
tors. eta vs tors. theta energy: -64.256
Dist. restrs. and SS energy: 2.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -737.245897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.245897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.508363 (E_RNA)
where:
Base-Base interactions energy: -530.773
where: short stacking energy: -208.427
Base-Backbone interact. energy: -0.980
local terms energy: -205.755066
where:
bonds (distance) C4'-P energy: -37.509
bonds (distance) P-C4' energy: -45.129
flat angles C4'-P-C4' energy: -40.042
flat angles P-C4'-P energy: -27.077
tors. eta vs tors. theta energy: -55.998
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -675.145105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.145105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.787986 (E_RNA)
where:
Base-Base interactions energy: -484.782
where: short stacking energy: -197.861
Base-Backbone interact. energy: -0.843
local terms energy: -192.162432
where:
bonds (distance) C4'-P energy: -37.835
bonds (distance) P-C4' energy: -32.963
flat angles C4'-P-C4' energy: -44.040
flat angles P-C4'-P energy: -27.719
tors. eta vs tors. theta energy: -49.605
Dist. restrs. and SS energy: 2.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -938.454220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.454220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.521012 (E_RNA)
where:
Base-Base interactions energy: -656.106
where: short stacking energy: -263.538
Base-Backbone interact. energy: -0.506
local terms energy: -281.908861
where:
bonds (distance) C4'-P energy: -56.148
bonds (distance) P-C4' energy: -43.595
flat angles C4'-P-C4' energy: -60.083
flat angles P-C4'-P energy: -45.764
tors. eta vs tors. theta energy: -76.319
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -910.747000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.747000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.270417 (E_RNA)
where:
Base-Base interactions energy: -639.932
where: short stacking energy: -273.386
Base-Backbone interact. energy: -1.499
local terms energy: -269.839712
where:
bonds (distance) C4'-P energy: -42.064
bonds (distance) P-C4' energy: -53.241
flat angles C4'-P-C4' energy: -59.328
flat angles P-C4'-P energy: -35.285
tors. eta vs tors. theta energy: -79.921
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: 3, replica: 2
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -885.523351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.523351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.460751 (E_RNA)
where:
Base-Base interactions energy: -628.592
where: short stacking energy: -250.597
Base-Backbone interact. energy: -0.370
local terms energy: -257.498820
where:
bonds (distance) C4'-P energy: -45.708
bonds (distance) P-C4' energy: -49.626
flat angles C4'-P-C4' energy: -54.168
flat angles P-C4'-P energy: -39.322
tors. eta vs tors. theta energy: -68.675
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: 7
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -857.449681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.449681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.409820 (E_RNA)
where:
Base-Base interactions energy: -594.965
where: short stacking energy: -249.405
Base-Backbone interact. energy: -0.925
local terms energy: -262.519292
where:
bonds (distance) C4'-P energy: -53.085
bonds (distance) P-C4' energy: -46.998
flat angles C4'-P-C4' energy: -50.430
flat angles P-C4'-P energy: -45.007
tors. eta vs tors. theta energy: -67.000
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: 8
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -852.471690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.471690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.274990 (E_RNA)
where:
Base-Base interactions energy: -604.211
where: short stacking energy: -246.859
Base-Backbone interact. energy: -0.204
local terms energy: -248.860184
where:
bonds (distance) C4'-P energy: -45.801
bonds (distance) P-C4' energy: -45.935
flat angles C4'-P-C4' energy: -42.713
flat angles P-C4'-P energy: -42.638
tors. eta vs tors. theta energy: -71.773
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: 6, replica: 9
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -810.548426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.548426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.788451 (E_RNA)
where:
Base-Base interactions energy: -580.721
where: short stacking energy: -229.915
Base-Backbone interact. energy: 0.884
local terms energy: -232.951093
where:
bonds (distance) C4'-P energy: -43.825
bonds (distance) P-C4' energy: -40.867
flat angles C4'-P-C4' energy: -50.493
flat angles P-C4'-P energy: -29.100
tors. eta vs tors. theta energy: -68.666
Dist. restrs. and SS energy: 2.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -802.379773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.379773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.251692 (E_RNA)
where:
Base-Base interactions energy: -559.602
where: short stacking energy: -236.162
Base-Backbone interact. energy: 0.474
local terms energy: -245.123689
where:
bonds (distance) C4'-P energy: -49.440
bonds (distance) P-C4' energy: -50.479
flat angles C4'-P-C4' energy: -49.870
flat angles P-C4'-P energy: -36.656
tors. eta vs tors. theta energy: -58.678
Dist. restrs. and SS energy: 1.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -738.506835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.506835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.018721 (E_RNA)
where:
Base-Base interactions energy: -519.777
where: short stacking energy: -204.370
Base-Backbone interact. energy: 1.883
local terms energy: -222.125226
where:
bonds (distance) C4'-P energy: -28.308
bonds (distance) P-C4' energy: -52.541
flat angles C4'-P-C4' energy: -50.393
flat angles P-C4'-P energy: -32.280
tors. eta vs tors. theta energy: -58.602
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: 9, replica: 4
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -736.215455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.215455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.309321 (E_RNA)
where:
Base-Base interactions energy: -515.917
where: short stacking energy: -211.269
Base-Backbone interact. energy: -0.910
local terms energy: -220.482195
where:
bonds (distance) C4'-P energy: -38.137
bonds (distance) P-C4' energy: -45.004
flat angles C4'-P-C4' energy: -52.257
flat angles P-C4'-P energy: -26.473
tors. eta vs tors. theta energy: -58.611
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: 10, replica: 6
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -663.130003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.130003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.779037 (E_RNA)
where:
Base-Base interactions energy: -492.447
where: short stacking energy: -186.416
Base-Backbone interact. energy: -0.983
local terms energy: -170.349102
where:
bonds (distance) C4'-P energy: -42.799
bonds (distance) P-C4' energy: -27.177
flat angles C4'-P-C4' energy: -28.892
flat angles P-C4'-P energy: -23.729
tors. eta vs tors. theta energy: -47.752
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: 1, replica: 3
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -928.019172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.019172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.020169 (E_RNA)
where:
Base-Base interactions energy: -654.648
where: short stacking energy: -265.151
Base-Backbone interact. energy: -0.314
local terms energy: -274.058914
where:
bonds (distance) C4'-P energy: -53.548
bonds (distance) P-C4' energy: -53.316
flat angles C4'-P-C4' energy: -54.757
flat angles P-C4'-P energy: -37.967
tors. eta vs tors. theta energy: -74.471
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: 2, replica: 10
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -911.121338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.121338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.175781 (E_RNA)
where:
Base-Base interactions energy: -647.229
where: short stacking energy: -251.097
Base-Backbone interact. energy: -0.391
local terms energy: -264.556197
where:
bonds (distance) C4'-P energy: -51.179
bonds (distance) P-C4' energy: -48.247
flat angles C4'-P-C4' energy: -55.831
flat angles P-C4'-P energy: -36.135
tors. eta vs tors. theta energy: -73.165
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: 256
Temperature: 1.000000
Total energy: -851.966607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.966607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.400344 (E_RNA)
where:
Base-Base interactions energy: -590.918
where: short stacking energy: -248.919
Base-Backbone interact. energy: -0.337
local terms energy: -261.145234
where:
bonds (distance) C4'-P energy: -53.266
bonds (distance) P-C4' energy: -39.782
flat angles C4'-P-C4' energy: -56.886
flat angles P-C4'-P energy: -38.618
tors. eta vs tors. theta energy: -72.594
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -871.519432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.519432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.475997 (E_RNA)
where:
Base-Base interactions energy: -590.302
where: short stacking energy: -252.981
Base-Backbone interact. energy: -2.172
local terms energy: -280.002223
where:
bonds (distance) C4'-P energy: -45.300
bonds (distance) P-C4' energy: -54.618
flat angles C4'-P-C4' energy: -59.897
flat angles P-C4'-P energy: -44.036
tors. eta vs tors. theta energy: -76.152
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: 8
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -844.246860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.246860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.051129 (E_RNA)
where:
Base-Base interactions energy: -600.387
where: short stacking energy: -238.741
Base-Backbone interact. energy: 0.092
local terms energy: -244.755611
where:
bonds (distance) C4'-P energy: -49.062
bonds (distance) P-C4' energy: -47.658
flat angles C4'-P-C4' energy: -45.005
flat angles P-C4'-P energy: -31.574
tors. eta vs tors. theta energy: -71.456
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: 6, replica: 9
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -809.798005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.798005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.426268 (E_RNA)
where:
Base-Base interactions energy: -565.482
where: short stacking energy: -229.721
Base-Backbone interact. energy: -0.326
local terms energy: -244.618558
where:
bonds (distance) C4'-P energy: -46.087
bonds (distance) P-C4' energy: -45.047
flat angles C4'-P-C4' energy: -50.033
flat angles P-C4'-P energy: -30.781
tors. eta vs tors. theta energy: -72.671
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: 7, replica: 5
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -787.925839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.925839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.700805 (E_RNA)
where:
Base-Base interactions energy: -559.941
where: short stacking energy: -218.275
Base-Backbone interact. energy: -0.432
local terms energy: -228.328365
where:
bonds (distance) C4'-P energy: -47.152
bonds (distance) P-C4' energy: -35.052
flat angles C4'-P-C4' energy: -52.198
flat angles P-C4'-P energy: -25.659
tors. eta vs tors. theta energy: -68.268
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: 8, replica: 1
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -773.555605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.555605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.198465 (E_RNA)
where:
Base-Base interactions energy: -561.591
where: short stacking energy: -238.851
Base-Backbone interact. energy: -0.275
local terms energy: -212.332391
where:
bonds (distance) C4'-P energy: -30.667
bonds (distance) P-C4' energy: -47.705
flat angles C4'-P-C4' energy: -47.139
flat angles P-C4'-P energy: -26.547
tors. eta vs tors. theta energy: -60.275
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: 9, replica: 4
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -731.792163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.792163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.625527 (E_RNA)
where:
Base-Base interactions energy: -542.309
where: short stacking energy: -229.483
Base-Backbone interact. energy: -0.867
local terms energy: -189.449379
where:
bonds (distance) C4'-P energy: -26.983
bonds (distance) P-C4' energy: -33.992
flat angles C4'-P-C4' energy: -44.013
flat angles P-C4'-P energy: -18.156
tors. eta vs tors. theta energy: -66.306
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -654.639993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.639993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.536532 (E_RNA)
where:
Base-Base interactions energy: -452.071
where: short stacking energy: -181.723
Base-Backbone interact. energy: -1.312
local terms energy: -205.153846
where:
bonds (distance) C4'-P energy: -38.291
bonds (distance) P-C4' energy: -49.597
flat angles C4'-P-C4' energy: -44.104
flat angles P-C4'-P energy: -27.646
tors. eta vs tors. theta energy: -45.516
Dist. restrs. and SS energy: 3.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -934.400202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.400202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.993587 (E_RNA)
where:
Base-Base interactions energy: -650.704
where: short stacking energy: -261.091
Base-Backbone interact. energy: -1.280
local terms energy: -283.008936
where:
bonds (distance) C4'-P energy: -50.361
bonds (distance) P-C4' energy: -51.121
flat angles C4'-P-C4' energy: -60.333
flat angles P-C4'-P energy: -44.247
tors. eta vs tors. theta energy: -76.947
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: 2, replica: 10
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -911.763231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.763231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.978078 (E_RNA)
where:
Base-Base interactions energy: -634.462
where: short stacking energy: -262.634
Base-Backbone interact. energy: -0.211
local terms energy: -278.304855
where:
bonds (distance) C4'-P energy: -53.336
bonds (distance) P-C4' energy: -47.031
flat angles C4'-P-C4' energy: -61.976
flat angles P-C4'-P energy: -37.029
tors. eta vs tors. theta energy: -78.933
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: 3, replica: 7
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -888.218336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.218336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.758739 (E_RNA)
where:
Base-Base interactions energy: -613.306
where: short stacking energy: -275.886
Base-Backbone interact. energy: -1.136
local terms energy: -274.316762
where:
bonds (distance) C4'-P energy: -49.527
bonds (distance) P-C4' energy: -47.082
flat angles C4'-P-C4' energy: -54.162
flat angles P-C4'-P energy: -49.508
tors. eta vs tors. theta energy: -74.038
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -865.920535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.920535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.379460 (E_RNA)
where:
Base-Base interactions energy: -617.189
where: short stacking energy: -248.582
Base-Backbone interact. energy: 2.035
local terms energy: -252.226074
where:
bonds (distance) C4'-P energy: -49.047
bonds (distance) P-C4' energy: -42.266
flat angles C4'-P-C4' energy: -59.710
flat angles P-C4'-P energy: -34.975
tors. eta vs tors. theta energy: -66.228
Dist. restrs. and SS energy: 1.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -854.941186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.941186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.439235 (E_RNA)
where:
Base-Base interactions energy: -600.663
where: short stacking energy: -248.230
Base-Backbone interact. energy: -1.809
local terms energy: -252.966755
where:
bonds (distance) C4'-P energy: -47.029
bonds (distance) P-C4' energy: -41.878
flat angles C4'-P-C4' energy: -55.924
flat angles P-C4'-P energy: -31.992
tors. eta vs tors. theta energy: -76.144
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: 5
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -827.320009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.320009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.933859 (E_RNA)
where:
Base-Base interactions energy: -582.784
where: short stacking energy: -234.364
Base-Backbone interact. energy: -1.084
local terms energy: -244.065840
where:
bonds (distance) C4'-P energy: -44.162
bonds (distance) P-C4' energy: -44.414
flat angles C4'-P-C4' energy: -50.516
flat angles P-C4'-P energy: -37.175
tors. eta vs tors. theta energy: -67.799
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: 7, replica: 9
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -787.671596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.671596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.350522 (E_RNA)
where:
Base-Base interactions energy: -551.553
where: short stacking energy: -216.540
Base-Backbone interact. energy: -2.227
local terms energy: -235.570108
where:
bonds (distance) C4'-P energy: -49.520
bonds (distance) P-C4' energy: -38.275
flat angles C4'-P-C4' energy: -54.960
flat angles P-C4'-P energy: -29.632
tors. eta vs tors. theta energy: -63.185
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: 4
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -739.805766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.805766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.763957 (E_RNA)
where:
Base-Base interactions energy: -498.944
where: short stacking energy: -194.601
Base-Backbone interact. energy: -0.608
local terms energy: -242.211461
where:
bonds (distance) C4'-P energy: -54.176
bonds (distance) P-C4' energy: -48.452
flat angles C4'-P-C4' energy: -48.374
flat angles P-C4'-P energy: -35.364
tors. eta vs tors. theta energy: -55.845
Dist. restrs. and SS energy: 1.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -748.640639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.640639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.373243 (E_RNA)
where:
Base-Base interactions energy: -544.127
where: short stacking energy: -215.639
Base-Backbone interact. energy: 0.845
local terms energy: -206.091285
where:
bonds (distance) C4'-P energy: -36.880
bonds (distance) P-C4' energy: -36.761
flat angles C4'-P-C4' energy: -44.322
flat angles P-C4'-P energy: -33.342
tors. eta vs tors. theta energy: -54.787
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: 10, replica: 6
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -674.707657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.707657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.889114 (E_RNA)
where:
Base-Base interactions energy: -482.991
where: short stacking energy: -188.566
Base-Backbone interact. energy: -0.835
local terms energy: -192.063793
where:
bonds (distance) C4'-P energy: -43.521
bonds (distance) P-C4' energy: -42.806
flat angles C4'-P-C4' energy: -37.204
flat angles P-C4'-P energy: -26.085
tors. eta vs tors. theta energy: -42.448
Dist. restrs. and SS energy: 1.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -941.593047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.593047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.217369 (E_RNA)
where:
Base-Base interactions energy: -661.784
where: short stacking energy: -275.638
Base-Backbone interact. energy: -1.010
local terms energy: -279.423838
where:
bonds (distance) C4'-P energy: -49.096
bonds (distance) P-C4' energy: -51.721
flat angles C4'-P-C4' energy: -59.890
flat angles P-C4'-P energy: -37.584
tors. eta vs tors. theta energy: -81.133
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: 10
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -916.747806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.747806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.840105 (E_RNA)
where:
Base-Base interactions energy: -640.034
where: short stacking energy: -277.833
Base-Backbone interact. energy: 0.505
local terms energy: -278.311449
where:
bonds (distance) C4'-P energy: -49.369
bonds (distance) P-C4' energy: -52.458
flat angles C4'-P-C4' energy: -54.048
flat angles P-C4'-P energy: -43.039
tors. eta vs tors. theta energy: -79.397
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: 3, replica: 8
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -899.743416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.743416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.200531 (E_RNA)
where:
Base-Base interactions energy: -613.957
where: short stacking energy: -259.016
Base-Backbone interact. energy: -3.515
local terms energy: -282.729226
where:
bonds (distance) C4'-P energy: -44.220
bonds (distance) P-C4' energy: -56.468
flat angles C4'-P-C4' energy: -55.342
flat angles P-C4'-P energy: -40.759
tors. eta vs tors. theta energy: -85.941
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: 7
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -857.596167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.596167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.502448 (E_RNA)
where:
Base-Base interactions energy: -594.343
where: short stacking energy: -258.533
Base-Backbone interact. energy: 2.042
local terms energy: -266.200906
where:
bonds (distance) C4'-P energy: -47.927
bonds (distance) P-C4' energy: -49.781
flat angles C4'-P-C4' energy: -54.079
flat angles P-C4'-P energy: -43.157
tors. eta vs tors. theta energy: -71.257
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: 5, replica: 2
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -861.013239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.013239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.854366 (E_RNA)
where:
Base-Base interactions energy: -604.723
where: short stacking energy: -251.262
Base-Backbone interact. energy: -0.487
local terms energy: -256.644360
where:
bonds (distance) C4'-P energy: -46.811
bonds (distance) P-C4' energy: -51.372
flat angles C4'-P-C4' energy: -50.642
flat angles P-C4'-P energy: -35.764
tors. eta vs tors. theta energy: -72.056
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -806.121133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.121133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.470474 (E_RNA)
where:
Base-Base interactions energy: -563.345
where: short stacking energy: -238.710
Base-Backbone interact. energy: -0.996
local terms energy: -243.129578
where:
bonds (distance) C4'-P energy: -50.860
bonds (distance) P-C4' energy: -46.922
flat angles C4'-P-C4' energy: -50.268
flat angles P-C4'-P energy: -36.061
tors. eta vs tors. theta energy: -59.019
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: 7, replica: 9
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -794.483131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.483131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.242811 (E_RNA)
where:
Base-Base interactions energy: -554.400
where: short stacking energy: -226.287
Base-Backbone interact. energy: -0.926
local terms energy: -240.916023
where:
bonds (distance) C4'-P energy: -41.147
bonds (distance) P-C4' energy: -48.853
flat angles C4'-P-C4' energy: -48.125
flat angles P-C4'-P energy: -31.328
tors. eta vs tors. theta energy: -71.463
Dist. restrs. and SS energy: 1.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -756.315777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.315777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.878092 (E_RNA)
where:
Base-Base interactions energy: -537.433
where: short stacking energy: -207.342
Base-Backbone interact. energy: -1.282
local terms energy: -219.163149
where:
bonds (distance) C4'-P energy: -50.291
bonds (distance) P-C4' energy: -41.966
flat angles C4'-P-C4' energy: -43.257
flat angles P-C4'-P energy: -31.082
tors. eta vs tors. theta energy: -52.567
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: 9, replica: 1
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -753.056827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.056827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.066441 (E_RNA)
where:
Base-Base interactions energy: -532.474
where: short stacking energy: -206.300
Base-Backbone interact. energy: 2.096
local terms energy: -224.687799
where:
bonds (distance) C4'-P energy: -23.610
bonds (distance) P-C4' energy: -48.393
flat angles C4'-P-C4' energy: -52.451
flat angles P-C4'-P energy: -40.936
tors. eta vs tors. theta energy: -59.297
Dist. restrs. and SS energy: 2.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -698.831766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.831766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.581469 (E_RNA)
where:
Base-Base interactions energy: -499.371
where: short stacking energy: -219.640
Base-Backbone interact. energy: -1.136
local terms energy: -200.074675
where:
bonds (distance) C4'-P energy: -24.965
bonds (distance) P-C4' energy: -41.223
flat angles C4'-P-C4' energy: -42.094
flat angles P-C4'-P energy: -29.775
tors. eta vs tors. theta energy: -62.018
Dist. restrs. and SS energy: 1.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -914.469238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.469238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.808556 (E_RNA)
where:
Base-Base interactions energy: -634.909
where: short stacking energy: -282.081
Base-Backbone interact. energy: -0.181
local terms energy: -279.718392
where:
bonds (distance) C4'-P energy: -52.917
bonds (distance) P-C4' energy: -52.086
flat angles C4'-P-C4' energy: -54.869
flat angles P-C4'-P energy: -42.499
tors. eta vs tors. theta energy: -77.347
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: 10
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -914.390445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.390445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.947707 (E_RNA)
where:
Base-Base interactions energy: -630.010
where: short stacking energy: -270.077
Base-Backbone interact. energy: -1.259
local terms energy: -283.678565
where:
bonds (distance) C4'-P energy: -52.444
bonds (distance) P-C4' energy: -56.346
flat angles C4'-P-C4' energy: -55.778
flat angles P-C4'-P energy: -43.046
tors. eta vs tors. theta energy: -76.065
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: 259
Temperature: 1.000000
Total energy: -892.625595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.625595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.415681 (E_RNA)
where:
Base-Base interactions energy: -626.039
where: short stacking energy: -253.343
Base-Backbone interact. energy: -1.102
local terms energy: -266.274202
where:
bonds (distance) C4'-P energy: -41.958
bonds (distance) P-C4' energy: -55.948
flat angles C4'-P-C4' energy: -61.986
flat angles P-C4'-P energy: -35.659
tors. eta vs tors. theta energy: -70.723
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: 2
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -879.138555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.138555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.860437 (E_RNA)
where:
Base-Base interactions energy: -611.068
where: short stacking energy: -251.210
Base-Backbone interact. energy: -1.174
local terms energy: -267.618417
where:
bonds (distance) C4'-P energy: -48.141
bonds (distance) P-C4' energy: -47.005
flat angles C4'-P-C4' energy: -54.628
flat angles P-C4'-P energy: -43.389
tors. eta vs tors. theta energy: -74.455
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -820.159619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.159619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.968936 (E_RNA)
where:
Base-Base interactions energy: -560.474
where: short stacking energy: -224.397
Base-Backbone interact. energy: -0.228
local terms energy: -260.266728
where:
bonds (distance) C4'-P energy: -53.370
bonds (distance) P-C4' energy: -43.501
flat angles C4'-P-C4' energy: -56.091
flat angles P-C4'-P energy: -43.912
tors. eta vs tors. theta energy: -63.393
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: 6, replica: 5
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -812.840632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.840632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.474006 (E_RNA)
where:
Base-Base interactions energy: -564.439
where: short stacking energy: -241.472
Base-Backbone interact. energy: 0.772
local terms energy: -249.806956
where:
bonds (distance) C4'-P energy: -44.513
bonds (distance) P-C4' energy: -48.109
flat angles C4'-P-C4' energy: -52.644
flat angles P-C4'-P energy: -34.581
tors. eta vs tors. theta energy: -69.960
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -784.529750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.529750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.639364 (E_RNA)
where:
Base-Base interactions energy: -536.378
where: short stacking energy: -221.173
Base-Backbone interact. energy: -0.479
local terms energy: -252.782302
where:
bonds (distance) C4'-P energy: -42.723
bonds (distance) P-C4' energy: -57.759
flat angles C4'-P-C4' energy: -49.916
flat angles P-C4'-P energy: -37.169
tors. eta vs tors. theta energy: -65.215
Dist. restrs. and SS energy: 5.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -729.132657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.132657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.040410 (E_RNA)
where:
Base-Base interactions energy: -516.016
where: short stacking energy: -215.874
Base-Backbone interact. energy: -0.128
local terms energy: -218.896088
where:
bonds (distance) C4'-P energy: -46.285
bonds (distance) P-C4' energy: -46.119
flat angles C4'-P-C4' energy: -47.676
flat angles P-C4'-P energy: -16.448
tors. eta vs tors. theta energy: -62.368
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: 9, replica: 1
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -694.723735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.723735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.104293 (E_RNA)
where:
Base-Base interactions energy: -505.438
where: short stacking energy: -185.876
Base-Backbone interact. energy: -1.081
local terms energy: -188.585420
where:
bonds (distance) C4'-P energy: -25.618
bonds (distance) P-C4' energy: -43.668
flat angles C4'-P-C4' energy: -36.969
flat angles P-C4'-P energy: -25.954
tors. eta vs tors. theta energy: -56.376
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -737.359733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.359733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.554626 (E_RNA)
where:
Base-Base interactions energy: -531.677
where: short stacking energy: -205.656
Base-Backbone interact. energy: 0.160
local terms energy: -208.037848
where:
bonds (distance) C4'-P energy: -28.338
bonds (distance) P-C4' energy: -53.031
flat angles C4'-P-C4' energy: -55.424
flat angles P-C4'-P energy: -16.141
tors. eta vs tors. theta energy: -55.104
Dist. restrs. and SS energy: 2.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -922.605191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.605191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.862406 (E_RNA)
where:
Base-Base interactions energy: -657.313
where: short stacking energy: -276.686
Base-Backbone interact. energy: -0.708
local terms energy: -264.841502
where:
bonds (distance) C4'-P energy: -45.391
bonds (distance) P-C4' energy: -43.369
flat angles C4'-P-C4' energy: -59.982
flat angles P-C4'-P energy: -41.331
tors. eta vs tors. theta energy: -74.769
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -903.974828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.974828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.576063 (E_RNA)
where:
Base-Base interactions energy: -630.704
where: short stacking energy: -266.717
Base-Backbone interact. energy: -0.434
local terms energy: -273.438571
where:
bonds (distance) C4'-P energy: -41.966
bonds (distance) P-C4' energy: -56.103
flat angles C4'-P-C4' energy: -58.629
flat angles P-C4'-P energy: -40.647
tors. eta vs tors. theta energy: -76.094
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -895.484439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.484439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.899695 (E_RNA)
where:
Base-Base interactions energy: -635.578
where: short stacking energy: -259.966
Base-Backbone interact. energy: -0.695
local terms energy: -259.626070
where:
bonds (distance) C4'-P energy: -42.647
bonds (distance) P-C4' energy: -46.569
flat angles C4'-P-C4' energy: -53.395
flat angles P-C4'-P energy: -39.716
tors. eta vs tors. theta energy: -77.298
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -886.630862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.630862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.374888 (E_RNA)
where:
Base-Base interactions energy: -624.010
where: short stacking energy: -262.138
Base-Backbone interact. energy: -0.720
local terms energy: -263.644876
where:
bonds (distance) C4'-P energy: -44.163
bonds (distance) P-C4' energy: -48.287
flat angles C4'-P-C4' energy: -60.080
flat angles P-C4'-P energy: -30.688
tors. eta vs tors. theta energy: -80.427
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: 5, replica: 7
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -822.095875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.095875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.368002 (E_RNA)
where:
Base-Base interactions energy: -577.673
where: short stacking energy: -252.872
Base-Backbone interact. energy: -0.274
local terms energy: -244.421683
where:
bonds (distance) C4'-P energy: -51.522
bonds (distance) P-C4' energy: -37.792
flat angles C4'-P-C4' energy: -50.266
flat angles P-C4'-P energy: -34.933
tors. eta vs tors. theta energy: -69.909
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -822.467285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.467285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.898923 (E_RNA)
where:
Base-Base interactions energy: -567.139
where: short stacking energy: -224.929
Base-Backbone interact. energy: -1.306
local terms energy: -254.454421
where:
bonds (distance) C4'-P energy: -45.988
bonds (distance) P-C4' energy: -42.377
flat angles C4'-P-C4' energy: -53.103
flat angles P-C4'-P energy: -46.571
tors. eta vs tors. theta energy: -66.416
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -757.870222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.870222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.694476 (E_RNA)
where:
Base-Base interactions energy: -531.824
where: short stacking energy: -212.393
Base-Backbone interact. energy: -1.171
local terms energy: -231.700314
where:
bonds (distance) C4'-P energy: -36.423
bonds (distance) P-C4' energy: -48.350
flat angles C4'-P-C4' energy: -45.109
flat angles P-C4'-P energy: -38.824
tors. eta vs tors. theta energy: -62.994
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: 8, replica: 4
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -748.772017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.772017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.774897 (E_RNA)
where:
Base-Base interactions energy: -539.693
where: short stacking energy: -216.707
Base-Backbone interact. energy: -0.381
local terms energy: -210.701862
where:
bonds (distance) C4'-P energy: -38.780
bonds (distance) P-C4' energy: -34.726
flat angles C4'-P-C4' energy: -51.711
flat angles P-C4'-P energy: -31.929
tors. eta vs tors. theta energy: -53.555
Dist. restrs. and SS energy: 2.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -769.756569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.756569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.102185 (E_RNA)
where:
Base-Base interactions energy: -551.864
where: short stacking energy: -222.948
Base-Backbone interact. energy: 1.619
local terms energy: -221.857165
where:
bonds (distance) C4'-P energy: -36.922
bonds (distance) P-C4' energy: -48.170
flat angles C4'-P-C4' energy: -35.559
flat angles P-C4'-P energy: -30.287
tors. eta vs tors. theta energy: -70.918
Dist. restrs. and SS energy: 2.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -704.455586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.455586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.494857 (E_RNA)
where:
Base-Base interactions energy: -506.851
where: short stacking energy: -194.161
Base-Backbone interact. energy: -0.109
local terms energy: -204.535060
where:
bonds (distance) C4'-P energy: -28.824
bonds (distance) P-C4' energy: -49.958
flat angles C4'-P-C4' energy: -48.793
flat angles P-C4'-P energy: -26.008
tors. eta vs tors. theta energy: -50.952
Dist. restrs. and SS energy: 7.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -914.377901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.377901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.747291 (E_RNA)
where:
Base-Base interactions energy: -641.073
where: short stacking energy: -270.682
Base-Backbone interact. energy: 0.492
local terms energy: -276.166096
where:
bonds (distance) C4'-P energy: -55.037
bonds (distance) P-C4' energy: -53.341
flat angles C4'-P-C4' energy: -53.370
flat angles P-C4'-P energy: -39.417
tors. eta vs tors. theta energy: -75.002
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: 2, replica: 8
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -927.085323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.085323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.247229 (E_RNA)
where:
Base-Base interactions energy: -652.512
where: short stacking energy: -273.820
Base-Backbone interact. energy: -0.764
local terms energy: -273.971008
where:
bonds (distance) C4'-P energy: -52.497
bonds (distance) P-C4' energy: -46.240
flat angles C4'-P-C4' energy: -53.690
flat angles P-C4'-P energy: -43.722
tors. eta vs tors. theta energy: -77.822
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -903.826244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.826244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.361237 (E_RNA)
where:
Base-Base interactions energy: -635.205
where: short stacking energy: -260.555
Base-Backbone interact. energy: 0.745
local terms energy: -269.901494
where:
bonds (distance) C4'-P energy: -48.044
bonds (distance) P-C4' energy: -54.004
flat angles C4'-P-C4' energy: -58.577
flat angles P-C4'-P energy: -38.065
tors. eta vs tors. theta energy: -71.210
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: 4, replica: 2
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -866.242953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.242953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.422770 (E_RNA)
where:
Base-Base interactions energy: -622.053
where: short stacking energy: -247.788
Base-Backbone interact. energy: 1.550
local terms energy: -245.920367
where:
bonds (distance) C4'-P energy: -45.217
bonds (distance) P-C4' energy: -54.336
flat angles C4'-P-C4' energy: -55.100
flat angles P-C4'-P energy: -22.445
tors. eta vs tors. theta energy: -68.822
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -822.117745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.117745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.894794 (E_RNA)
where:
Base-Base interactions energy: -577.024
where: short stacking energy: -241.882
Base-Backbone interact. energy: -0.110
local terms energy: -246.759945
where:
bonds (distance) C4'-P energy: -49.213
bonds (distance) P-C4' energy: -47.087
flat angles C4'-P-C4' energy: -50.881
flat angles P-C4'-P energy: -37.465
tors. eta vs tors. theta energy: -62.115
Dist. restrs. and SS energy: 1.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -784.202098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.202098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.505748 (E_RNA)
where:
Base-Base interactions energy: -540.141
where: short stacking energy: -237.766
Base-Backbone interact. energy: 1.103
local terms energy: -251.467930
where:
bonds (distance) C4'-P energy: -53.771
bonds (distance) P-C4' energy: -41.726
flat angles C4'-P-C4' energy: -52.278
flat angles P-C4'-P energy: -34.928
tors. eta vs tors. theta energy: -68.765
Dist. restrs. and SS energy: 6.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -793.448515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.448515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.684962 (E_RNA)
where:
Base-Base interactions energy: -557.767
where: short stacking energy: -209.603
Base-Backbone interact. energy: -1.139
local terms energy: -235.779263
where:
bonds (distance) C4'-P energy: -39.345
bonds (distance) P-C4' energy: -48.467
flat angles C4'-P-C4' energy: -51.481
flat angles P-C4'-P energy: -36.273
tors. eta vs tors. theta energy: -60.214
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: 8, replica: 4
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -755.082325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.082325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.872392 (E_RNA)
where:
Base-Base interactions energy: -507.035
where: short stacking energy: -209.156
Base-Backbone interact. energy: -0.800
local terms energy: -248.036730
where:
bonds (distance) C4'-P energy: -44.818
bonds (distance) P-C4' energy: -54.936
flat angles C4'-P-C4' energy: -56.947
flat angles P-C4'-P energy: -32.657
tors. eta vs tors. theta energy: -58.678
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -698.707682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.707682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.278348 (E_RNA)
where:
Base-Base interactions energy: -479.505
where: short stacking energy: -185.896
Base-Backbone interact. energy: -1.215
local terms energy: -219.558630
where:
bonds (distance) C4'-P energy: -47.089
bonds (distance) P-C4' energy: -43.859
flat angles C4'-P-C4' energy: -46.822
flat angles P-C4'-P energy: -26.323
tors. eta vs tors. theta energy: -55.465
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: 1
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -679.811572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.811572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.558399 (E_RNA)
where:
Base-Base interactions energy: -480.461
where: short stacking energy: -191.207
Base-Backbone interact. energy: -0.606
local terms energy: -199.491081
where:
bonds (distance) C4'-P energy: -40.809
bonds (distance) P-C4' energy: -37.365
flat angles C4'-P-C4' energy: -40.857
flat angles P-C4'-P energy: -30.188
tors. eta vs tors. theta energy: -50.273
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: 1, replica: 8
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -961.511587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.511587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.013170 (E_RNA)
where:
Base-Base interactions energy: -674.164
where: short stacking energy: -272.306
Base-Backbone interact. energy: -0.206
local terms energy: -287.643121
where:
bonds (distance) C4'-P energy: -56.876
bonds (distance) P-C4' energy: -55.812
flat angles C4'-P-C4' energy: -59.456
flat angles P-C4'-P energy: -42.149
tors. eta vs tors. theta energy: -73.350
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: 2, replica: 3
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -890.584039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.584039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.115280 (E_RNA)
where:
Base-Base interactions energy: -624.238
where: short stacking energy: -251.966
Base-Backbone interact. energy: -0.104
local terms energy: -266.773084
where:
bonds (distance) C4'-P energy: -54.387
bonds (distance) P-C4' energy: -51.677
flat angles C4'-P-C4' energy: -56.052
flat angles P-C4'-P energy: -39.799
tors. eta vs tors. theta energy: -64.858
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: 2
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -890.082039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.082039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.572388 (E_RNA)
where:
Base-Base interactions energy: -628.499
where: short stacking energy: -268.384
Base-Backbone interact. energy: -0.149
local terms energy: -261.923602
where:
bonds (distance) C4'-P energy: -46.061
bonds (distance) P-C4' energy: -50.312
flat angles C4'-P-C4' energy: -50.114
flat angles P-C4'-P energy: -36.865
tors. eta vs tors. theta energy: -78.572
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: 10
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -857.804314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.804314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.208891 (E_RNA)
where:
Base-Base interactions energy: -601.511
where: short stacking energy: -245.411
Base-Backbone interact. energy: 0.413
local terms energy: -257.110387
where:
bonds (distance) C4'-P energy: -50.415
bonds (distance) P-C4' energy: -49.743
flat angles C4'-P-C4' energy: -54.963
flat angles P-C4'-P energy: -30.755
tors. eta vs tors. theta energy: -71.233
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: 5, replica: 7
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -828.015677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.015677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.423300 (E_RNA)
where:
Base-Base interactions energy: -585.792
where: short stacking energy: -230.487
Base-Backbone interact. energy: 0.521
local terms energy: -243.151958
where:
bonds (distance) C4'-P energy: -49.469
bonds (distance) P-C4' energy: -44.602
flat angles C4'-P-C4' energy: -46.256
flat angles P-C4'-P energy: -37.038
tors. eta vs tors. theta energy: -65.788
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -766.927177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.927177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.090740 (E_RNA)
where:
Base-Base interactions energy: -536.641
where: short stacking energy: -224.138
Base-Backbone interact. energy: -1.302
local terms energy: -237.148350
where:
bonds (distance) C4'-P energy: -35.735
bonds (distance) P-C4' energy: -50.627
flat angles C4'-P-C4' energy: -46.260
flat angles P-C4'-P energy: -37.167
tors. eta vs tors. theta energy: -67.359
Dist. restrs. and SS energy: 8.164 (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: 5
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -772.494150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.494150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.679926 (E_RNA)
where:
Base-Base interactions energy: -546.368
where: short stacking energy: -227.590
Base-Backbone interact. energy: -0.512
local terms energy: -226.799241
where:
bonds (distance) C4'-P energy: -39.065
bonds (distance) P-C4' energy: -34.503
flat angles C4'-P-C4' energy: -55.814
flat angles P-C4'-P energy: -34.128
tors. eta vs tors. theta energy: -63.289
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -749.966168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.966168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.815563 (E_RNA)
where:
Base-Base interactions energy: -516.354
where: short stacking energy: -205.369
Base-Backbone interact. energy: -2.464
local terms energy: -231.997310
where:
bonds (distance) C4'-P energy: -46.726
bonds (distance) P-C4' energy: -51.832
flat angles C4'-P-C4' energy: -48.341
flat angles P-C4'-P energy: -27.134
tors. eta vs tors. theta energy: -57.964
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: 6
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -723.668698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.668698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.618777 (E_RNA)
where:
Base-Base interactions energy: -509.155
where: short stacking energy: -212.952
Base-Backbone interact. energy: 1.911
local terms energy: -217.375466
where:
bonds (distance) C4'-P energy: -42.683
bonds (distance) P-C4' energy: -48.775
flat angles C4'-P-C4' energy: -35.443
flat angles P-C4'-P energy: -29.624
tors. eta vs tors. theta energy: -60.851
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: 10, replica: 1
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -684.508513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.508513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.657770 (E_RNA)
where:
Base-Base interactions energy: -498.446
where: short stacking energy: -197.647
Base-Backbone interact. energy: -2.277
local terms energy: -184.934044
where:
bonds (distance) C4'-P energy: -39.564
bonds (distance) P-C4' energy: -46.042
flat angles C4'-P-C4' energy: -29.346
flat angles P-C4'-P energy: -21.086
tors. eta vs tors. theta energy: -48.896
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: 1, replica: 8
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -936.726812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.726812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.241932 (E_RNA)
where:
Base-Base interactions energy: -664.670
where: short stacking energy: -282.967
Base-Backbone interact. energy: -0.949
local terms energy: -271.623462
where:
bonds (distance) C4'-P energy: -56.471
bonds (distance) P-C4' energy: -42.435
flat angles C4'-P-C4' energy: -60.785
flat angles P-C4'-P energy: -36.171
tors. eta vs tors. theta energy: -75.761
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -901.733507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.733507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.118932 (E_RNA)
where:
Base-Base interactions energy: -632.570
where: short stacking energy: -257.614
Base-Backbone interact. energy: -0.526
local terms energy: -269.022481
where:
bonds (distance) C4'-P energy: -48.402
bonds (distance) P-C4' energy: -52.259
flat angles C4'-P-C4' energy: -57.249
flat angles P-C4'-P energy: -40.508
tors. eta vs tors. theta energy: -70.604
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -879.808567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.808567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.216484 (E_RNA)
where:
Base-Base interactions energy: -627.463
where: short stacking energy: -270.168
Base-Backbone interact. energy: -0.445
local terms energy: -252.308548
where:
bonds (distance) C4'-P energy: -52.285
bonds (distance) P-C4' energy: -43.601
flat angles C4'-P-C4' energy: -50.638
flat angles P-C4'-P energy: -33.230
tors. eta vs tors. theta energy: -72.555
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -855.194141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.194141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.151068 (E_RNA)
where:
Base-Base interactions energy: -612.134
where: short stacking energy: -237.244
Base-Backbone interact. energy: -0.585
local terms energy: -243.431422
where:
bonds (distance) C4'-P energy: -44.631
bonds (distance) P-C4' energy: -46.618
flat angles C4'-P-C4' energy: -53.649
flat angles P-C4'-P energy: -32.895
tors. eta vs tors. theta energy: -65.639
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: 10
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -840.866460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.866460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.934056 (E_RNA)
where:
Base-Base interactions energy: -606.157
where: short stacking energy: -236.218
Base-Backbone interact. energy: -1.413
local terms energy: -234.364637
where:
bonds (distance) C4'-P energy: -48.492
bonds (distance) P-C4' energy: -37.114
flat angles C4'-P-C4' energy: -54.598
flat angles P-C4'-P energy: -32.865
tors. eta vs tors. theta energy: -61.296
Dist. restrs. and SS energy: 1.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -767.011584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.011584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.973159 (E_RNA)
where:
Base-Base interactions energy: -545.970
where: short stacking energy: -233.675
Base-Backbone interact. energy: -0.677
local terms energy: -226.326118
where:
bonds (distance) C4'-P energy: -47.097
bonds (distance) P-C4' energy: -36.656
flat angles C4'-P-C4' energy: -43.022
flat angles P-C4'-P energy: -31.548
tors. eta vs tors. theta energy: -68.004
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: 7, replica: 5
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -793.700043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.700043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.257872 (E_RNA)
where:
Base-Base interactions energy: -577.931
where: short stacking energy: -243.496
Base-Backbone interact. energy: 0.410
local terms energy: -216.736407
where:
bonds (distance) C4'-P energy: -27.296
bonds (distance) P-C4' energy: -42.924
flat angles C4'-P-C4' energy: -50.823
flat angles P-C4'-P energy: -30.845
tors. eta vs tors. theta energy: -64.850
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: 8, replica: 6
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -770.414755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.414755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.381443 (E_RNA)
where:
Base-Base interactions energy: -545.425
where: short stacking energy: -235.477
Base-Backbone interact. energy: -0.410
local terms energy: -225.546311
where:
bonds (distance) C4'-P energy: -39.645
bonds (distance) P-C4' energy: -38.757
flat angles C4'-P-C4' energy: -48.479
flat angles P-C4'-P energy: -37.362
tors. eta vs tors. theta energy: -61.303
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: 9, replica: 4
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -728.764799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.764799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.853395 (E_RNA)
where:
Base-Base interactions energy: -524.568
where: short stacking energy: -206.657
Base-Backbone interact. energy: 0.241
local terms energy: -205.526603
where:
bonds (distance) C4'-P energy: -41.522
bonds (distance) P-C4' energy: -36.972
flat angles C4'-P-C4' energy: -51.814
flat angles P-C4'-P energy: -16.100
tors. eta vs tors. theta energy: -59.119
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: 10, replica: 1
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -700.852140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.852140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.934755 (E_RNA)
where:
Base-Base interactions energy: -496.364
where: short stacking energy: -201.199
Base-Backbone interact. energy: 0.992
local terms energy: -207.563283
where:
bonds (distance) C4'-P energy: -35.929
bonds (distance) P-C4' energy: -44.252
flat angles C4'-P-C4' energy: -45.942
flat angles P-C4'-P energy: -18.716
tors. eta vs tors. theta energy: -62.724
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: 1, replica: 8
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -932.233615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.233615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.852998 (E_RNA)
where:
Base-Base interactions energy: -644.344
where: short stacking energy: -281.869
Base-Backbone interact. energy: -2.072
local terms energy: -286.437094
where:
bonds (distance) C4'-P energy: -55.020
bonds (distance) P-C4' energy: -53.878
flat angles C4'-P-C4' energy: -55.987
flat angles P-C4'-P energy: -38.317
tors. eta vs tors. theta energy: -83.234
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: 2, replica: 2
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -874.088795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.088795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.049637 (E_RNA)
where:
Base-Base interactions energy: -615.668
where: short stacking energy: -254.617
Base-Backbone interact. energy: -1.449
local terms energy: -257.933219
where:
bonds (distance) C4'-P energy: -49.240
bonds (distance) P-C4' energy: -49.566
flat angles C4'-P-C4' energy: -53.917
flat angles P-C4'-P energy: -36.696
tors. eta vs tors. theta energy: -68.514
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: 264
Temperature: 1.000000
Total energy: -890.073720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.073720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.853171 (E_RNA)
where:
Base-Base interactions energy: -612.620
where: short stacking energy: -251.669
Base-Backbone interact. energy: -0.023
local terms energy: -278.210282
where:
bonds (distance) C4'-P energy: -56.123
bonds (distance) P-C4' energy: -46.180
flat angles C4'-P-C4' energy: -57.856
flat angles P-C4'-P energy: -38.142
tors. eta vs tors. theta energy: -79.909
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: 3
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -858.321316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.321316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.939159 (E_RNA)
where:
Base-Base interactions energy: -596.232
where: short stacking energy: -243.983
Base-Backbone interact. energy: -1.027
local terms energy: -261.680247
where:
bonds (distance) C4'-P energy: -49.040
bonds (distance) P-C4' energy: -56.009
flat angles C4'-P-C4' energy: -49.429
flat angles P-C4'-P energy: -38.684
tors. eta vs tors. theta energy: -68.518
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -837.006908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.006908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.649581 (E_RNA)
where:
Base-Base interactions energy: -596.289
where: short stacking energy: -238.986
Base-Backbone interact. energy: -2.327
local terms energy: -239.033314
where:
bonds (distance) C4'-P energy: -39.853
bonds (distance) P-C4' energy: -43.002
flat angles C4'-P-C4' energy: -52.038
flat angles P-C4'-P energy: -38.665
tors. eta vs tors. theta energy: -65.475
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -766.638796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.638796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.172459 (E_RNA)
where:
Base-Base interactions energy: -544.480
where: short stacking energy: -221.937
Base-Backbone interact. energy: -1.110
local terms energy: -229.582545
where:
bonds (distance) C4'-P energy: -42.333
bonds (distance) P-C4' energy: -44.788
flat angles C4'-P-C4' energy: -51.839
flat angles P-C4'-P energy: -28.780
tors. eta vs tors. theta energy: -61.843
Dist. restrs. and SS energy: 8.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -793.069633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.069633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.886334 (E_RNA)
where:
Base-Base interactions energy: -537.843
where: short stacking energy: -216.815
Base-Backbone interact. energy: -1.240
local terms energy: -255.803483
where:
bonds (distance) C4'-P energy: -53.830
bonds (distance) P-C4' energy: -49.492
flat angles C4'-P-C4' energy: -44.702
flat angles P-C4'-P energy: -41.675
tors. eta vs tors. theta energy: -66.105
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: 8, replica: 6
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -775.234423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.234423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.728831 (E_RNA)
where:
Base-Base interactions energy: -516.383
where: short stacking energy: -203.017
Base-Backbone interact. energy: -0.411
local terms energy: -258.934734
where:
bonds (distance) C4'-P energy: -50.961
bonds (distance) P-C4' energy: -56.216
flat angles C4'-P-C4' energy: -48.238
flat angles P-C4'-P energy: -38.783
tors. eta vs tors. theta energy: -64.738
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -713.802565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.802565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.214956 (E_RNA)
where:
Base-Base interactions energy: -510.407
where: short stacking energy: -215.855
Base-Backbone interact. energy: 1.415
local terms energy: -207.223089
where:
bonds (distance) C4'-P energy: -48.510
bonds (distance) P-C4' energy: -37.482
flat angles C4'-P-C4' energy: -35.349
flat angles P-C4'-P energy: -25.665
tors. eta vs tors. theta energy: -60.216
Dist. restrs. and SS energy: 2.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -689.822021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.822021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.602088 (E_RNA)
where:
Base-Base interactions energy: -475.120
where: short stacking energy: -190.185
Base-Backbone interact. energy: -1.723
local terms energy: -216.758528
where:
bonds (distance) C4'-P energy: -46.479
bonds (distance) P-C4' energy: -41.674
flat angles C4'-P-C4' energy: -46.119
flat angles P-C4'-P energy: -34.331
tors. eta vs tors. theta energy: -48.155
Dist. restrs. and SS energy: 3.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -922.517640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.517640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.816144 (E_RNA)
where:
Base-Base interactions energy: -639.073
where: short stacking energy: -262.927
Base-Backbone interact. energy: -0.537
local terms energy: -284.206458
where:
bonds (distance) C4'-P energy: -56.988
bonds (distance) P-C4' energy: -52.458
flat angles C4'-P-C4' energy: -60.380
flat angles P-C4'-P energy: -39.926
tors. eta vs tors. theta energy: -74.455
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: 2, replica: 2
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -880.804620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.804620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.465272 (E_RNA)
where:
Base-Base interactions energy: -617.712
where: short stacking energy: -243.217
Base-Backbone interact. energy: -0.901
local terms energy: -262.852312
where:
bonds (distance) C4'-P energy: -51.374
bonds (distance) P-C4' energy: -46.319
flat angles C4'-P-C4' energy: -62.026
flat angles P-C4'-P energy: -36.452
tors. eta vs tors. theta energy: -66.681
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: 3, replica: 7
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -891.053957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.053957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.535093 (E_RNA)
where:
Base-Base interactions energy: -637.974
where: short stacking energy: -268.788
Base-Backbone interact. energy: -0.306
local terms energy: -254.255353
where:
bonds (distance) C4'-P energy: -40.997
bonds (distance) P-C4' energy: -51.036
flat angles C4'-P-C4' energy: -54.288
flat angles P-C4'-P energy: -34.627
tors. eta vs tors. theta energy: -73.308
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: 3
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -858.936288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.936288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.802113 (E_RNA)
where:
Base-Base interactions energy: -608.224
where: short stacking energy: -260.813
Base-Backbone interact. energy: -0.573
local terms energy: -251.004571
where:
bonds (distance) C4'-P energy: -46.491
bonds (distance) P-C4' energy: -45.984
flat angles C4'-P-C4' energy: -54.373
flat angles P-C4'-P energy: -35.817
tors. eta vs tors. theta energy: -68.341
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: 5, replica: 10
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -848.717340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.717340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.774845 (E_RNA)
where:
Base-Base interactions energy: -585.254
where: short stacking energy: -258.910
Base-Backbone interact. energy: -0.771
local terms energy: -263.749260
where:
bonds (distance) C4'-P energy: -46.831
bonds (distance) P-C4' energy: -54.804
flat angles C4'-P-C4' energy: -54.766
flat angles P-C4'-P energy: -35.572
tors. eta vs tors. theta energy: -71.776
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: 5
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -811.187977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.187977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.503843 (E_RNA)
where:
Base-Base interactions energy: -576.300
where: short stacking energy: -222.551
Base-Backbone interact. energy: -0.973
local terms energy: -234.231528
where:
bonds (distance) C4'-P energy: -44.456
bonds (distance) P-C4' energy: -48.033
flat angles C4'-P-C4' energy: -49.988
flat angles P-C4'-P energy: -26.493
tors. eta vs tors. theta energy: -65.262
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -761.006717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.006717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.407044 (E_RNA)
where:
Base-Base interactions energy: -526.667
where: short stacking energy: -215.075
Base-Backbone interact. energy: -1.664
local terms energy: -237.076337
where:
bonds (distance) C4'-P energy: -42.822
bonds (distance) P-C4' energy: -42.650
flat angles C4'-P-C4' energy: -46.593
flat angles P-C4'-P energy: -45.712
tors. eta vs tors. theta energy: -59.299
Dist. restrs. and SS energy: 4.400 (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: 4
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -750.750322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.750322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.709405 (E_RNA)
where:
Base-Base interactions energy: -531.546
where: short stacking energy: -205.101
Base-Backbone interact. energy: -1.036
local terms energy: -222.127871
where:
bonds (distance) C4'-P energy: -39.720
bonds (distance) P-C4' energy: -47.193
flat angles C4'-P-C4' energy: -47.197
flat angles P-C4'-P energy: -37.852
tors. eta vs tors. theta energy: -50.165
Dist. restrs. and SS energy: 3.959 (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: 6
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -710.790462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.790462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.737652 (E_RNA)
where:
Base-Base interactions energy: -513.748
where: short stacking energy: -200.760
Base-Backbone interact. energy: -0.343
local terms energy: -197.646178
where:
bonds (distance) C4'-P energy: -37.773
bonds (distance) P-C4' energy: -32.402
flat angles C4'-P-C4' energy: -49.275
flat angles P-C4'-P energy: -38.133
tors. eta vs tors. theta energy: -40.063
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: 10, replica: 1
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -667.482118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.482118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.234626 (E_RNA)
where:
Base-Base interactions energy: -467.005
where: short stacking energy: -182.997
Base-Backbone interact. energy: -4.149
local terms energy: -201.080651
where:
bonds (distance) C4'-P energy: -40.000
bonds (distance) P-C4' energy: -39.086
flat angles C4'-P-C4' energy: -45.100
flat angles P-C4'-P energy: -27.701
tors. eta vs tors. theta energy: -49.194
Dist. restrs. and SS energy: 4.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -936.750569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.750569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.128622 (E_RNA)
where:
Base-Base interactions energy: -641.663
where: short stacking energy: -282.958
Base-Backbone interact. energy: -0.409
local terms energy: -295.056479
where:
bonds (distance) C4'-P energy: -57.879
bonds (distance) P-C4' energy: -50.713
flat angles C4'-P-C4' energy: -65.183
flat angles P-C4'-P energy: -41.322
tors. eta vs tors. theta energy: -79.960
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: 2
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -891.001795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.001795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.427543 (E_RNA)
where:
Base-Base interactions energy: -617.916
where: short stacking energy: -261.839
Base-Backbone interact. energy: -0.647
local terms energy: -272.864167
where:
bonds (distance) C4'-P energy: -57.134
bonds (distance) P-C4' energy: -45.126
flat angles C4'-P-C4' energy: -58.775
flat angles P-C4'-P energy: -38.834
tors. eta vs tors. theta energy: -72.996
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -883.632564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.632564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.070122 (E_RNA)
where:
Base-Base interactions energy: -634.745
where: short stacking energy: -274.520
Base-Backbone interact. energy: -1.536
local terms energy: -247.789072
where:
bonds (distance) C4'-P energy: -42.491
bonds (distance) P-C4' energy: -42.528
flat angles C4'-P-C4' energy: -48.855
flat angles P-C4'-P energy: -39.361
tors. eta vs tors. theta energy: -74.555
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -869.457501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.457501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.620009 (E_RNA)
where:
Base-Base interactions energy: -621.710
where: short stacking energy: -251.967
Base-Backbone interact. energy: -0.126
local terms energy: -247.784278
where:
bonds (distance) C4'-P energy: -49.821
bonds (distance) P-C4' energy: -42.727
flat angles C4'-P-C4' energy: -56.141
flat angles P-C4'-P energy: -32.163
tors. eta vs tors. theta energy: -66.932
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -863.727420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.727420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.840419 (E_RNA)
where:
Base-Base interactions energy: -622.255
where: short stacking energy: -259.362
Base-Backbone interact. energy: -1.806
local terms energy: -241.779181
where:
bonds (distance) C4'-P energy: -45.568
bonds (distance) P-C4' energy: -48.014
flat angles C4'-P-C4' energy: -47.907
flat angles P-C4'-P energy: -30.909
tors. eta vs tors. theta energy: -69.382
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: 6, replica: 5
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -838.393943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.393943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.185505 (E_RNA)
where:
Base-Base interactions energy: -589.917
where: short stacking energy: -233.467
Base-Backbone interact. energy: 2.796
local terms energy: -252.064258
where:
bonds (distance) C4'-P energy: -39.703
bonds (distance) P-C4' energy: -48.491
flat angles C4'-P-C4' energy: -55.546
flat angles P-C4'-P energy: -39.548
tors. eta vs tors. theta energy: -68.776
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: 7, replica: 4
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -769.055024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.055024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.291059 (E_RNA)
where:
Base-Base interactions energy: -539.209
where: short stacking energy: -213.615
Base-Backbone interact. energy: -1.119
local terms energy: -229.963763
where:
bonds (distance) C4'-P energy: -47.482
bonds (distance) P-C4' energy: -44.247
flat angles C4'-P-C4' energy: -51.050
flat angles P-C4'-P energy: -33.322
tors. eta vs tors. theta energy: -53.864
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: 8, replica: 9
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -710.628813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.628813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.630552 (E_RNA)
where:
Base-Base interactions energy: -511.278
where: short stacking energy: -221.341
Base-Backbone interact. energy: -0.817
local terms energy: -207.534947
where:
bonds (distance) C4'-P energy: -38.122
bonds (distance) P-C4' energy: -41.684
flat angles C4'-P-C4' energy: -41.720
flat angles P-C4'-P energy: -24.200
tors. eta vs tors. theta energy: -61.809
Dist. restrs. and SS energy: 9.002 (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: 6
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -727.820829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.820829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.312814 (E_RNA)
where:
Base-Base interactions energy: -513.210
where: short stacking energy: -200.520
Base-Backbone interact. energy: 2.631
local terms energy: -217.733681
where:
bonds (distance) C4'-P energy: -35.231
bonds (distance) P-C4' energy: -51.886
flat angles C4'-P-C4' energy: -44.968
flat angles P-C4'-P energy: -26.459
tors. eta vs tors. theta energy: -59.189
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: 10, replica: 1
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -649.344173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.344173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.428804 (E_RNA)
where:
Base-Base interactions energy: -454.289
where: short stacking energy: -183.624
Base-Backbone interact. energy: -1.223
local terms energy: -195.916539
where:
bonds (distance) C4'-P energy: -41.282
bonds (distance) P-C4' energy: -33.827
flat angles C4'-P-C4' energy: -53.072
flat angles P-C4'-P energy: -28.039
tors. eta vs tors. theta energy: -39.697
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: 1, replica: 8
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -931.889389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.889389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.172746 (E_RNA)
where:
Base-Base interactions energy: -640.856
where: short stacking energy: -271.088
Base-Backbone interact. energy: -1.542
local terms energy: -289.774577
where:
bonds (distance) C4'-P energy: -50.995
bonds (distance) P-C4' energy: -51.871
flat angles C4'-P-C4' energy: -61.709
flat angles P-C4'-P energy: -46.558
tors. eta vs tors. theta energy: -78.642
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -898.950405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.950405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.417344 (E_RNA)
where:
Base-Base interactions energy: -628.782
where: short stacking energy: -267.727
Base-Backbone interact. energy: 0.206
local terms energy: -270.841115
where:
bonds (distance) C4'-P energy: -43.882
bonds (distance) P-C4' energy: -54.880
flat angles C4'-P-C4' energy: -56.785
flat angles P-C4'-P energy: -41.988
tors. eta vs tors. theta energy: -73.306
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: 267
Temperature: 1.000000
Total energy: -887.152352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.152352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.804703 (E_RNA)
where:
Base-Base interactions energy: -612.316
where: short stacking energy: -269.626
Base-Backbone interact. energy: -0.317
local terms energy: -275.171633
where:
bonds (distance) C4'-P energy: -47.256
bonds (distance) P-C4' energy: -52.449
flat angles C4'-P-C4' energy: -59.957
flat angles P-C4'-P energy: -35.680
tors. eta vs tors. theta energy: -79.831
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: 4, replica: 10
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -870.750794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.750794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.944132 (E_RNA)
where:
Base-Base interactions energy: -616.163
where: short stacking energy: -268.132
Base-Backbone interact. energy: -0.274
local terms energy: -255.507762
where:
bonds (distance) C4'-P energy: -42.655
bonds (distance) P-C4' energy: -45.723
flat angles C4'-P-C4' energy: -50.196
flat angles P-C4'-P energy: -41.493
tors. eta vs tors. theta energy: -75.441
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: 3
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -862.740630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.740630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.447102 (E_RNA)
where:
Base-Base interactions energy: -612.269
where: short stacking energy: -247.207
Base-Backbone interact. energy: -1.025
local terms energy: -250.153107
where:
bonds (distance) C4'-P energy: -43.211
bonds (distance) P-C4' energy: -46.014
flat angles C4'-P-C4' energy: -58.497
flat angles P-C4'-P energy: -37.660
tors. eta vs tors. theta energy: -64.772
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -821.202213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.202213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.344327 (E_RNA)
where:
Base-Base interactions energy: -596.062
where: short stacking energy: -244.466
Base-Backbone interact. energy: -0.828
local terms energy: -225.454100
where:
bonds (distance) C4'-P energy: -48.887
bonds (distance) P-C4' energy: -36.906
flat angles C4'-P-C4' energy: -41.386
flat angles P-C4'-P energy: -26.006
tors. eta vs tors. theta energy: -72.270
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: 7, replica: 4
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -754.127987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.127987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.748924 (E_RNA)
where:
Base-Base interactions energy: -554.101
where: short stacking energy: -209.010
Base-Backbone interact. energy: -1.869
local terms energy: -198.778809
where:
bonds (distance) C4'-P energy: -35.872
bonds (distance) P-C4' energy: -42.430
flat angles C4'-P-C4' energy: -44.515
flat angles P-C4'-P energy: -34.624
tors. eta vs tors. theta energy: -41.338
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: 8, replica: 9
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -673.087184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.087184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.199740 (E_RNA)
where:
Base-Base interactions energy: -484.292
where: short stacking energy: -188.677
Base-Backbone interact. energy: 4.067
local terms energy: -203.974498
where:
bonds (distance) C4'-P energy: -47.241
bonds (distance) P-C4' energy: -41.993
flat angles C4'-P-C4' energy: -42.370
flat angles P-C4'-P energy: -28.442
tors. eta vs tors. theta energy: -43.929
Dist. restrs. and SS energy: 11.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -725.315013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.315013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.802336 (E_RNA)
where:
Base-Base interactions energy: -502.222
where: short stacking energy: -197.799
Base-Backbone interact. energy: -0.325
local terms energy: -223.255024
where:
bonds (distance) C4'-P energy: -39.654
bonds (distance) P-C4' energy: -47.154
flat angles C4'-P-C4' energy: -42.445
flat angles P-C4'-P energy: -31.303
tors. eta vs tors. theta energy: -62.700
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: 10, replica: 1
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -616.424955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.424955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.009849 (E_RNA)
where:
Base-Base interactions energy: -436.226
where: short stacking energy: -171.515
Base-Backbone interact. energy: -1.915
local terms energy: -182.868874
where:
bonds (distance) C4'-P energy: -44.947
bonds (distance) P-C4' energy: -34.909
flat angles C4'-P-C4' energy: -38.956
flat angles P-C4'-P energy: -22.665
tors. eta vs tors. theta energy: -41.392
Dist. restrs. and SS energy: 4.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -947.601146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.601146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.257158 (E_RNA)
where:
Base-Base interactions energy: -659.017
where: short stacking energy: -285.704
Base-Backbone interact. energy: -0.331
local terms energy: -288.909948
where:
bonds (distance) C4'-P energy: -48.594
bonds (distance) P-C4' energy: -60.990
flat angles C4'-P-C4' energy: -55.023
flat angles P-C4'-P energy: -42.949
tors. eta vs tors. theta energy: -81.355
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: 2, replica: 7
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -908.321908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.321908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.918066 (E_RNA)
where:
Base-Base interactions energy: -638.273
where: short stacking energy: -264.081
Base-Backbone interact. energy: -0.374
local terms energy: -270.270477
where:
bonds (distance) C4'-P energy: -51.518
bonds (distance) P-C4' energy: -56.132
flat angles C4'-P-C4' energy: -55.418
flat angles P-C4'-P energy: -31.375
tors. eta vs tors. theta energy: -75.827
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: 3, replica: 10
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -885.073748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.073748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.725681 (E_RNA)
where:
Base-Base interactions energy: -615.381
where: short stacking energy: -259.002
Base-Backbone interact. energy: -0.507
local terms energy: -269.837840
where:
bonds (distance) C4'-P energy: -51.047
bonds (distance) P-C4' energy: -51.555
flat angles C4'-P-C4' energy: -52.789
flat angles P-C4'-P energy: -40.417
tors. eta vs tors. theta energy: -74.030
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: 4, replica: 2
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -869.196616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.196616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.038453 (E_RNA)
where:
Base-Base interactions energy: -605.094
where: short stacking energy: -265.008
Base-Backbone interact. energy: -0.171
local terms energy: -264.773686
where:
bonds (distance) C4'-P energy: -48.927
bonds (distance) P-C4' energy: -42.261
flat angles C4'-P-C4' energy: -58.165
flat angles P-C4'-P energy: -40.997
tors. eta vs tors. theta energy: -74.423
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: 5, replica: 3
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -873.304113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.304113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.970045 (E_RNA)
where:
Base-Base interactions energy: -602.240
where: short stacking energy: -250.985
Base-Backbone interact. energy: 0.060
local terms energy: -271.790325
where:
bonds (distance) C4'-P energy: -51.534
bonds (distance) P-C4' energy: -52.464
flat angles C4'-P-C4' energy: -46.291
flat angles P-C4'-P energy: -41.895
tors. eta vs tors. theta energy: -79.607
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: 6, replica: 5
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -823.781367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.781367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.771716 (E_RNA)
where:
Base-Base interactions energy: -580.758
where: short stacking energy: -248.868
Base-Backbone interact. energy: -0.485
local terms energy: -243.529161
where:
bonds (distance) C4'-P energy: -36.460
bonds (distance) P-C4' energy: -42.612
flat angles C4'-P-C4' energy: -54.535
flat angles P-C4'-P energy: -37.988
tors. eta vs tors. theta energy: -71.934
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: 7, replica: 4
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -772.738185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.738185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.553574 (E_RNA)
where:
Base-Base interactions energy: -538.591
where: short stacking energy: -213.165
Base-Backbone interact. energy: -0.719
local terms energy: -234.243534
where:
bonds (distance) C4'-P energy: -47.963
bonds (distance) P-C4' energy: -48.650
flat angles C4'-P-C4' energy: -51.432
flat angles P-C4'-P energy: -27.238
tors. eta vs tors. theta energy: -58.961
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: 8, replica: 9
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -683.531690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.531690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.330543 (E_RNA)
where:
Base-Base interactions energy: -478.551
where: short stacking energy: -184.185
Base-Backbone interact. energy: -1.304
local terms energy: -211.475027
where:
bonds (distance) C4'-P energy: -45.303
bonds (distance) P-C4' energy: -36.542
flat angles C4'-P-C4' energy: -49.018
flat angles P-C4'-P energy: -38.280
tors. eta vs tors. theta energy: -42.331
Dist. restrs. and SS energy: 7.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -731.410529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.410529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.702075 (E_RNA)
where:
Base-Base interactions energy: -511.578
where: short stacking energy: -206.811
Base-Backbone interact. energy: -0.493
local terms energy: -219.630327
where:
bonds (distance) C4'-P energy: -38.128
bonds (distance) P-C4' energy: -41.734
flat angles C4'-P-C4' energy: -50.648
flat angles P-C4'-P energy: -33.970
tors. eta vs tors. theta energy: -55.150
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -622.259576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.259576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.439720 (E_RNA)
where:
Base-Base interactions energy: -439.016
where: short stacking energy: -180.462
Base-Backbone interact. energy: -0.450
local terms energy: -198.973505
where:
bonds (distance) C4'-P energy: -33.725
bonds (distance) P-C4' energy: -43.113
flat angles C4'-P-C4' energy: -46.269
flat angles P-C4'-P energy: -33.093
tors. eta vs tors. theta energy: -42.773
Dist. restrs. and SS energy: 16.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -948.845983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.845983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.285360 (E_RNA)
where:
Base-Base interactions energy: -660.381
where: short stacking energy: -290.651
Base-Backbone interact. energy: -0.423
local terms energy: -288.481132
where:
bonds (distance) C4'-P energy: -50.744
bonds (distance) P-C4' energy: -52.430
flat angles C4'-P-C4' energy: -62.528
flat angles P-C4'-P energy: -43.881
tors. eta vs tors. theta energy: -78.899
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: 10
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -892.750692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.750692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.982515 (E_RNA)
where:
Base-Base interactions energy: -631.600
where: short stacking energy: -246.180
Base-Backbone interact. energy: 0.135
local terms energy: -262.517037
where:
bonds (distance) C4'-P energy: -45.046
bonds (distance) P-C4' energy: -53.737
flat angles C4'-P-C4' energy: -59.488
flat angles P-C4'-P energy: -29.813
tors. eta vs tors. theta energy: -74.433
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: 269
Temperature: 1.000000
Total energy: -873.182272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.182272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.631791 (E_RNA)
where:
Base-Base interactions energy: -605.112
where: short stacking energy: -248.836
Base-Backbone interact. energy: -0.360
local terms energy: -268.160157
where:
bonds (distance) C4'-P energy: -53.818
bonds (distance) P-C4' energy: -55.728
flat angles C4'-P-C4' energy: -55.000
flat angles P-C4'-P energy: -38.111
tors. eta vs tors. theta energy: -65.503
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: 2
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -875.988017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.988017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.321606 (E_RNA)
where:
Base-Base interactions energy: -613.673
where: short stacking energy: -262.365
Base-Backbone interact. energy: 1.743
local terms energy: -265.391442
where:
bonds (distance) C4'-P energy: -50.442
bonds (distance) P-C4' energy: -42.808
flat angles C4'-P-C4' energy: -53.767
flat angles P-C4'-P energy: -42.392
tors. eta vs tors. theta energy: -75.982
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: 5, replica: 3
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -842.444053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.444053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.737189 (E_RNA)
where:
Base-Base interactions energy: -582.178
where: short stacking energy: -230.340
Base-Backbone interact. energy: -1.488
local terms energy: -260.071163
where:
bonds (distance) C4'-P energy: -37.840
bonds (distance) P-C4' energy: -53.291
flat angles C4'-P-C4' energy: -56.608
flat angles P-C4'-P energy: -43.337
tors. eta vs tors. theta energy: -68.995
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: 6, replica: 5
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -836.919529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.919529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.057191 (E_RNA)
where:
Base-Base interactions energy: -591.077
where: short stacking energy: -245.698
Base-Backbone interact. energy: -1.145
local terms energy: -245.834821
where:
bonds (distance) C4'-P energy: -47.946
bonds (distance) P-C4' energy: -37.016
flat angles C4'-P-C4' energy: -53.044
flat angles P-C4'-P energy: -37.786
tors. eta vs tors. theta energy: -70.042
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: 7, replica: 4
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -763.787282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.787282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.583470 (E_RNA)
where:
Base-Base interactions energy: -540.868
where: short stacking energy: -216.631
Base-Backbone interact. energy: -0.670
local terms energy: -223.045185
where:
bonds (distance) C4'-P energy: -43.723
bonds (distance) P-C4' energy: -42.531
flat angles C4'-P-C4' energy: -52.515
flat angles P-C4'-P energy: -31.428
tors. eta vs tors. theta energy: -52.848
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: 8, replica: 6
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -771.488918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.488918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.665414 (E_RNA)
where:
Base-Base interactions energy: -543.762
where: short stacking energy: -222.950
Base-Backbone interact. energy: 0.162
local terms energy: -229.065756
where:
bonds (distance) C4'-P energy: -39.286
bonds (distance) P-C4' energy: -45.632
flat angles C4'-P-C4' energy: -53.726
flat angles P-C4'-P energy: -35.860
tors. eta vs tors. theta energy: -54.563
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: 9, replica: 9
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -667.921515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.921515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.756469 (E_RNA)
where:
Base-Base interactions energy: -486.536
where: short stacking energy: -189.652
Base-Backbone interact. energy: 0.051
local terms energy: -190.271095
where:
bonds (distance) C4'-P energy: -30.010
bonds (distance) P-C4' energy: -43.061
flat angles C4'-P-C4' energy: -48.316
flat angles P-C4'-P energy: -21.214
tors. eta vs tors. theta energy: -47.670
Dist. restrs. and SS energy: 8.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -587.756776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.756776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.500292 (E_RNA)
where:
Base-Base interactions energy: -408.036
where: short stacking energy: -159.260
Base-Backbone interact. energy: 0.336
local terms energy: -187.799723
where:
bonds (distance) C4'-P energy: -44.569
bonds (distance) P-C4' energy: -40.751
flat angles C4'-P-C4' energy: -40.996
flat angles P-C4'-P energy: -21.230
tors. eta vs tors. theta energy: -40.253
Dist. restrs. and SS energy: 7.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -948.950437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.950437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.481693 (E_RNA)
where:
Base-Base interactions energy: -673.304
where: short stacking energy: -274.690
Base-Backbone interact. energy: -0.678
local terms energy: -275.498802
where:
bonds (distance) C4'-P energy: -46.893
bonds (distance) P-C4' energy: -52.375
flat angles C4'-P-C4' energy: -61.169
flat angles P-C4'-P energy: -36.142
tors. eta vs tors. theta energy: -78.920
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -907.970176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.970176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.059458 (E_RNA)
where:
Base-Base interactions energy: -639.963
where: short stacking energy: -254.567
Base-Backbone interact. energy: 0.025
local terms energy: -268.121791
where:
bonds (distance) C4'-P energy: -44.704
bonds (distance) P-C4' energy: -57.349
flat angles C4'-P-C4' energy: -55.649
flat angles P-C4'-P energy: -37.204
tors. eta vs tors. theta energy: -73.216
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -883.284576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.284576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.744157 (E_RNA)
where:
Base-Base interactions energy: -616.319
where: short stacking energy: -250.093
Base-Backbone interact. energy: -0.556
local terms energy: -266.869431
where:
bonds (distance) C4'-P energy: -45.893
bonds (distance) P-C4' energy: -47.928
flat angles C4'-P-C4' energy: -56.370
flat angles P-C4'-P energy: -41.609
tors. eta vs tors. theta energy: -75.069
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -848.021300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.021300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.595905 (E_RNA)
where:
Base-Base interactions energy: -593.021
where: short stacking energy: -241.959
Base-Backbone interact. energy: -0.701
local terms energy: -254.873942
where:
bonds (distance) C4'-P energy: -42.897
bonds (distance) P-C4' energy: -53.538
flat angles C4'-P-C4' energy: -54.780
flat angles P-C4'-P energy: -38.106
tors. eta vs tors. theta energy: -65.553
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: 5
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -839.611537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.611537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.282457 (E_RNA)
where:
Base-Base interactions energy: -595.919
where: short stacking energy: -243.476
Base-Backbone interact. energy: -0.117
local terms energy: -244.246750
where:
bonds (distance) C4'-P energy: -41.260
bonds (distance) P-C4' energy: -52.148
flat angles C4'-P-C4' energy: -52.786
flat angles P-C4'-P energy: -29.791
tors. eta vs tors. theta energy: -68.260
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: 6, replica: 3
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -855.876317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.876317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.133196 (E_RNA)
where:
Base-Base interactions energy: -599.754
where: short stacking energy: -242.861
Base-Backbone interact. energy: -0.540
local terms energy: -255.839054
where:
bonds (distance) C4'-P energy: -43.432
bonds (distance) P-C4' energy: -41.294
flat angles C4'-P-C4' energy: -55.987
flat angles P-C4'-P energy: -37.380
tors. eta vs tors. theta energy: -77.746
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -783.935819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.935819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.976897 (E_RNA)
where:
Base-Base interactions energy: -563.232
where: short stacking energy: -238.589
Base-Backbone interact. energy: -0.332
local terms energy: -221.413592
where:
bonds (distance) C4'-P energy: -45.870
bonds (distance) P-C4' energy: -35.584
flat angles C4'-P-C4' energy: -46.891
flat angles P-C4'-P energy: -33.102
tors. eta vs tors. theta energy: -59.967
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: 8, replica: 6
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -753.322576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.322576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.145817 (E_RNA)
where:
Base-Base interactions energy: -523.935
where: short stacking energy: -210.000
Base-Backbone interact. energy: -0.621
local terms energy: -230.590252
where:
bonds (distance) C4'-P energy: -38.877
bonds (distance) P-C4' energy: -53.422
flat angles C4'-P-C4' energy: -50.877
flat angles P-C4'-P energy: -28.115
tors. eta vs tors. theta energy: -59.299
Dist. restrs. and SS energy: 1.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -657.232323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.232323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.632007 (E_RNA)
where:
Base-Base interactions energy: -460.798
where: short stacking energy: -187.351
Base-Backbone interact. energy: -0.909
local terms energy: -204.925087
where:
bonds (distance) C4'-P energy: -39.998
bonds (distance) P-C4' energy: -51.405
flat angles C4'-P-C4' energy: -41.476
flat angles P-C4'-P energy: -28.293
tors. eta vs tors. theta energy: -43.752
Dist. restrs. and SS energy: 9.400 (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: 9
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -610.247514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.247514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.479370 (E_RNA)
where:
Base-Base interactions energy: -443.988
where: short stacking energy: -182.055
Base-Backbone interact. energy: -1.022
local terms energy: -172.470089
where:
bonds (distance) C4'-P energy: -37.922
bonds (distance) P-C4' energy: -36.938
flat angles C4'-P-C4' energy: -41.368
flat angles P-C4'-P energy: -13.398
tors. eta vs tors. theta energy: -42.845
Dist. restrs. and SS energy: 7.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -932.380009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.380009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.781740 (E_RNA)
where:
Base-Base interactions energy: -643.863
where: short stacking energy: -273.975
Base-Backbone interact. energy: 0.714
local terms energy: -289.632302
where:
bonds (distance) C4'-P energy: -53.558
bonds (distance) P-C4' energy: -52.679
flat angles C4'-P-C4' energy: -65.246
flat angles P-C4'-P energy: -40.313
tors. eta vs tors. theta energy: -77.836
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: 10
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -912.273378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.273378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.833048 (E_RNA)
where:
Base-Base interactions energy: -656.346
where: short stacking energy: -269.625
Base-Backbone interact. energy: -0.888
local terms energy: -255.599587
where:
bonds (distance) C4'-P energy: -39.980
bonds (distance) P-C4' energy: -44.461
flat angles C4'-P-C4' energy: -55.521
flat angles P-C4'-P energy: -41.468
tors. eta vs tors. theta energy: -74.170
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: 3, replica: 2
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -890.471537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.471537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.736691 (E_RNA)
where:
Base-Base interactions energy: -628.335
where: short stacking energy: -259.775
Base-Backbone interact. energy: 0.050
local terms energy: -262.451580
where:
bonds (distance) C4'-P energy: -50.339
bonds (distance) P-C4' energy: -48.579
flat angles C4'-P-C4' energy: -51.727
flat angles P-C4'-P energy: -33.211
tors. eta vs tors. theta energy: -78.595
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -849.923235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.923235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.751713 (E_RNA)
where:
Base-Base interactions energy: -593.960
where: short stacking energy: -238.912
Base-Backbone interact. energy: -0.605
local terms energy: -256.185920
where:
bonds (distance) C4'-P energy: -53.108
bonds (distance) P-C4' energy: -44.469
flat angles C4'-P-C4' energy: -52.045
flat angles P-C4'-P energy: -34.736
tors. eta vs tors. theta energy: -71.828
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: 7
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -838.640562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.640562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.011519 (E_RNA)
where:
Base-Base interactions energy: -602.904
where: short stacking energy: -241.332
Base-Backbone interact. energy: -1.144
local terms energy: -234.963760
where:
bonds (distance) C4'-P energy: -35.849
bonds (distance) P-C4' energy: -42.184
flat angles C4'-P-C4' energy: -52.085
flat angles P-C4'-P energy: -35.652
tors. eta vs tors. theta energy: -69.194
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -811.126600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.126600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.526440 (E_RNA)
where:
Base-Base interactions energy: -569.213
where: short stacking energy: -230.339
Base-Backbone interact. energy: -0.677
local terms energy: -242.637164
where:
bonds (distance) C4'-P energy: -38.923
bonds (distance) P-C4' energy: -55.092
flat angles C4'-P-C4' energy: -48.913
flat angles P-C4'-P energy: -26.669
tors. eta vs tors. theta energy: -73.039
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: 7, replica: 3
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -822.731754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.731754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.781239 (E_RNA)
where:
Base-Base interactions energy: -596.927
where: short stacking energy: -240.883
Base-Backbone interact. energy: 1.311
local terms energy: -228.165029
where:
bonds (distance) C4'-P energy: -43.080
bonds (distance) P-C4' energy: -41.153
flat angles C4'-P-C4' energy: -49.987
flat angles P-C4'-P energy: -27.020
tors. eta vs tors. theta energy: -66.925
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: 8, replica: 6
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -781.306033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.306033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.124481 (E_RNA)
where:
Base-Base interactions energy: -542.075
where: short stacking energy: -219.267
Base-Backbone interact. energy: -1.559
local terms energy: -238.490643
where:
bonds (distance) C4'-P energy: -39.973
bonds (distance) P-C4' energy: -49.627
flat angles C4'-P-C4' energy: -48.879
flat angles P-C4'-P energy: -31.904
tors. eta vs tors. theta energy: -68.108
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -684.990157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.990157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.367286 (E_RNA)
where:
Base-Base interactions energy: -480.416
where: short stacking energy: -211.376
Base-Backbone interact. energy: -0.717
local terms energy: -211.234577
where:
bonds (distance) C4'-P energy: -42.631
bonds (distance) P-C4' energy: -46.846
flat angles C4'-P-C4' energy: -38.541
flat angles P-C4'-P energy: -28.687
tors. eta vs tors. theta energy: -54.530
Dist. restrs. and SS energy: 7.377 (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: 9
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -606.694948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.694948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.126413 (E_RNA)
where:
Base-Base interactions energy: -444.742
where: short stacking energy: -184.350
Base-Backbone interact. energy: 1.788
local terms energy: -173.172567
where:
bonds (distance) C4'-P energy: -39.071
bonds (distance) P-C4' energy: -38.410
flat angles C4'-P-C4' energy: -29.130
flat angles P-C4'-P energy: -30.228
tors. eta vs tors. theta energy: -36.334
Dist. restrs. and SS energy: 9.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -928.903004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.903004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.497319 (E_RNA)
where:
Base-Base interactions energy: -654.756
where: short stacking energy: -288.021
Base-Backbone interact. energy: -0.719
local terms energy: -274.021737
where:
bonds (distance) C4'-P energy: -52.405
bonds (distance) P-C4' energy: -50.484
flat angles C4'-P-C4' energy: -53.163
flat angles P-C4'-P energy: -33.933
tors. eta vs tors. theta energy: -84.037
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: 10
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -910.756142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.756142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.102796 (E_RNA)
where:
Base-Base interactions energy: -642.917
where: short stacking energy: -261.339
Base-Backbone interact. energy: -1.839
local terms energy: -266.346535
where:
bonds (distance) C4'-P energy: -51.407
bonds (distance) P-C4' energy: -48.645
flat angles C4'-P-C4' energy: -54.613
flat angles P-C4'-P energy: -38.015
tors. eta vs tors. theta energy: -73.667
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -879.106797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.106797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.304117 (E_RNA)
where:
Base-Base interactions energy: -604.928
where: short stacking energy: -259.009
Base-Backbone interact. energy: 1.547
local terms energy: -277.922526
where:
bonds (distance) C4'-P energy: -52.064
bonds (distance) P-C4' energy: -52.350
flat angles C4'-P-C4' energy: -60.598
flat angles P-C4'-P energy: -33.203
tors. eta vs tors. theta energy: -79.707
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: 4, replica: 5
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -882.446495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.446495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.988958 (E_RNA)
where:
Base-Base interactions energy: -625.313
where: short stacking energy: -267.029
Base-Backbone interact. energy: -0.301
local terms energy: -257.374379
where:
bonds (distance) C4'-P energy: -38.281
bonds (distance) P-C4' energy: -55.102
flat angles C4'-P-C4' energy: -50.288
flat angles P-C4'-P energy: -35.438
tors. eta vs tors. theta energy: -78.265
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -820.339068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.339068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.098723 (E_RNA)
where:
Base-Base interactions energy: -583.268
where: short stacking energy: -220.964
Base-Backbone interact. energy: -0.114
local terms energy: -237.717081
where:
bonds (distance) C4'-P energy: -39.190
bonds (distance) P-C4' energy: -47.119
flat angles C4'-P-C4' energy: -50.940
flat angles P-C4'-P energy: -33.431
tors. eta vs tors. theta energy: -67.038
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -831.263112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.263112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.476200 (E_RNA)
where:
Base-Base interactions energy: -594.063
where: short stacking energy: -241.130
Base-Backbone interact. energy: -2.003
local terms energy: -236.409998
where:
bonds (distance) C4'-P energy: -33.918
bonds (distance) P-C4' energy: -40.932
flat angles C4'-P-C4' energy: -57.814
flat angles P-C4'-P energy: -37.868
tors. eta vs tors. theta energy: -65.877
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: 7, replica: 6
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -804.083963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.083963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.590860 (E_RNA)
where:
Base-Base interactions energy: -567.740
where: short stacking energy: -231.988
Base-Backbone interact. energy: -0.060
local terms energy: -237.790233
where:
bonds (distance) C4'-P energy: -45.553
bonds (distance) P-C4' energy: -43.038
flat angles C4'-P-C4' energy: -46.715
flat angles P-C4'-P energy: -37.872
tors. eta vs tors. theta energy: -64.612
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: 8, replica: 3
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -793.752403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.752403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.314497 (E_RNA)
where:
Base-Base interactions energy: -552.145
where: short stacking energy: -222.347
Base-Backbone interact. energy: -0.333
local terms energy: -241.836356
where:
bonds (distance) C4'-P energy: -46.458
bonds (distance) P-C4' energy: -42.671
flat angles C4'-P-C4' energy: -48.788
flat angles P-C4'-P energy: -34.367
tors. eta vs tors. theta energy: -69.553
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -716.995257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.995257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.740360 (E_RNA)
where:
Base-Base interactions energy: -505.545
where: short stacking energy: -206.350
Base-Backbone interact. energy: -0.267
local terms energy: -213.928144
where:
bonds (distance) C4'-P energy: -43.456
bonds (distance) P-C4' energy: -38.848
flat angles C4'-P-C4' energy: -43.784
flat angles P-C4'-P energy: -29.695
tors. eta vs tors. theta energy: -58.144
Dist. restrs. and SS energy: 2.745 (S_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: 272
Temperature: 1.350000
Total energy: -621.956778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.956778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.415734 (E_RNA)
where:
Base-Base interactions energy: -458.896
where: short stacking energy: -177.131
Base-Backbone interact. energy: -0.360
local terms energy: -171.159581
where:
bonds (distance) C4'-P energy: -31.410
bonds (distance) P-C4' energy: -38.264
flat angles C4'-P-C4' energy: -50.159
flat angles P-C4'-P energy: -15.327
tors. eta vs tors. theta energy: -36.000
Dist. restrs. and SS energy: 8.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -916.503797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.503797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.942850 (E_RNA)
where:
Base-Base interactions energy: -643.683
where: short stacking energy: -266.640
Base-Backbone interact. energy: -1.031
local terms energy: -272.228818
where:
bonds (distance) C4'-P energy: -53.399
bonds (distance) P-C4' energy: -40.741
flat angles C4'-P-C4' energy: -64.004
flat angles P-C4'-P energy: -43.466
tors. eta vs tors. theta energy: -70.619
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: 10
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -920.518970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.518970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.840257 (E_RNA)
where:
Base-Base interactions energy: -654.224
where: short stacking energy: -262.022
Base-Backbone interact. energy: -0.380
local terms energy: -266.236929
where:
bonds (distance) C4'-P energy: -44.325
bonds (distance) P-C4' energy: -48.246
flat angles C4'-P-C4' energy: -63.175
flat angles P-C4'-P energy: -34.752
tors. eta vs tors. theta energy: -75.739
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -893.280189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.280189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.732556 (E_RNA)
where:
Base-Base interactions energy: -631.200
where: short stacking energy: -268.647
Base-Backbone interact. energy: -1.860
local terms energy: -260.672132
where:
bonds (distance) C4'-P energy: -39.098
bonds (distance) P-C4' energy: -52.401
flat angles C4'-P-C4' energy: -57.411
flat angles P-C4'-P energy: -36.995
tors. eta vs tors. theta energy: -74.766
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -874.571958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.571958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.095064 (E_RNA)
where:
Base-Base interactions energy: -601.743
where: short stacking energy: -249.597
Base-Backbone interact. energy: -1.160
local terms energy: -272.192174
where:
bonds (distance) C4'-P energy: -49.382
bonds (distance) P-C4' energy: -50.584
flat angles C4'-P-C4' energy: -62.250
flat angles P-C4'-P energy: -35.845
tors. eta vs tors. theta energy: -74.131
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: 5, replica: 4
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -803.980845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.980845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.664865 (E_RNA)
where:
Base-Base interactions energy: -574.024
where: short stacking energy: -232.805
Base-Backbone interact. energy: 1.915
local terms energy: -232.556269
where:
bonds (distance) C4'-P energy: -47.809
bonds (distance) P-C4' energy: -41.898
flat angles C4'-P-C4' energy: -45.039
flat angles P-C4'-P energy: -33.073
tors. eta vs tors. theta energy: -64.736
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: 6
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -822.013575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.013575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.878247 (E_RNA)
where:
Base-Base interactions energy: -562.052
where: short stacking energy: -244.089
Base-Backbone interact. energy: 0.692
local terms energy: -261.518896
where:
bonds (distance) C4'-P energy: -45.749
bonds (distance) P-C4' energy: -50.917
flat angles C4'-P-C4' energy: -52.469
flat angles P-C4'-P energy: -35.330
tors. eta vs tors. theta energy: -77.054
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: 7, replica: 7
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -799.403671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.403671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.529396 (E_RNA)
where:
Base-Base interactions energy: -571.796
where: short stacking energy: -224.738
Base-Backbone interact. energy: 0.792
local terms energy: -231.525564
where:
bonds (distance) C4'-P energy: -42.266
bonds (distance) P-C4' energy: -40.793
flat angles C4'-P-C4' energy: -51.857
flat angles P-C4'-P energy: -31.825
tors. eta vs tors. theta energy: -64.784
Dist. restrs. and SS energy: 3.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -767.450734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.450734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.037566 (E_RNA)
where:
Base-Base interactions energy: -547.015
where: short stacking energy: -220.493
Base-Backbone interact. energy: 0.216
local terms energy: -221.238698
where:
bonds (distance) C4'-P energy: -32.309
bonds (distance) P-C4' energy: -46.534
flat angles C4'-P-C4' energy: -49.124
flat angles P-C4'-P energy: -35.235
tors. eta vs tors. theta energy: -58.037
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: 9, replica: 1
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -690.417299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.417299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.351677 (E_RNA)
where:
Base-Base interactions energy: -479.876
where: short stacking energy: -193.889
Base-Backbone interact. energy: 0.354
local terms energy: -214.829228
where:
bonds (distance) C4'-P energy: -54.031
bonds (distance) P-C4' energy: -42.841
flat angles C4'-P-C4' energy: -41.246
flat angles P-C4'-P energy: -28.262
tors. eta vs tors. theta energy: -48.449
Dist. restrs. and SS energy: 3.934 (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: 9
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -678.261047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.261047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.600231 (E_RNA)
where:
Base-Base interactions energy: -486.636
where: short stacking energy: -193.018
Base-Backbone interact. energy: 3.784
local terms energy: -197.747983
where:
bonds (distance) C4'-P energy: -39.253
bonds (distance) P-C4' energy: -38.851
flat angles C4'-P-C4' energy: -40.720
flat angles P-C4'-P energy: -35.804
tors. eta vs tors. theta energy: -43.121
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: 274
Temperature: 0.900000
Total energy: -914.547171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.547171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.030177 (E_RNA)
where:
Base-Base interactions energy: -631.639
where: short stacking energy: -273.537
Base-Backbone interact. energy: -2.550
local terms energy: -280.842083
where:
bonds (distance) C4'-P energy: -47.884
bonds (distance) P-C4' energy: -53.575
flat angles C4'-P-C4' energy: -60.657
flat angles P-C4'-P energy: -43.993
tors. eta vs tors. theta energy: -74.733
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -914.342776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.342776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.317912 (E_RNA)
where:
Base-Base interactions energy: -641.219
where: short stacking energy: -262.309
Base-Backbone interact. energy: -0.042
local terms energy: -274.057643
where:
bonds (distance) C4'-P energy: -51.047
bonds (distance) P-C4' energy: -53.745
flat angles C4'-P-C4' energy: -51.666
flat angles P-C4'-P energy: -40.313
tors. eta vs tors. theta energy: -77.287
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: 3, replica: 2
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -895.848522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.848522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.235074 (E_RNA)
where:
Base-Base interactions energy: -633.508
where: short stacking energy: -263.447
Base-Backbone interact. energy: -0.029
local terms energy: -262.698312
where:
bonds (distance) C4'-P energy: -47.603
bonds (distance) P-C4' energy: -43.370
flat angles C4'-P-C4' energy: -52.181
flat angles P-C4'-P energy: -40.447
tors. eta vs tors. theta energy: -79.097
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -867.632397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.632397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.486451 (E_RNA)
where:
Base-Base interactions energy: -612.188
where: short stacking energy: -269.025
Base-Backbone interact. energy: -1.140
local terms energy: -255.158752
where:
bonds (distance) C4'-P energy: -47.741
bonds (distance) P-C4' energy: -47.661
flat angles C4'-P-C4' energy: -51.526
flat angles P-C4'-P energy: -34.795
tors. eta vs tors. theta energy: -73.436
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: 5, replica: 6
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -833.064542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.064542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.866351 (E_RNA)
where:
Base-Base interactions energy: -587.617
where: short stacking energy: -239.427
Base-Backbone interact. energy: -0.791
local terms energy: -246.457810
where:
bonds (distance) C4'-P energy: -34.907
bonds (distance) P-C4' energy: -52.408
flat angles C4'-P-C4' energy: -45.040
flat angles P-C4'-P energy: -45.898
tors. eta vs tors. theta energy: -68.206
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: 6, replica: 4
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -805.194504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.194504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.730068 (E_RNA)
where:
Base-Base interactions energy: -572.220
where: short stacking energy: -242.918
Base-Backbone interact. energy: 2.212
local terms energy: -236.721686
where:
bonds (distance) C4'-P energy: -43.456
bonds (distance) P-C4' energy: -40.013
flat angles C4'-P-C4' energy: -50.165
flat angles P-C4'-P energy: -35.542
tors. eta vs tors. theta energy: -67.545
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: 7, replica: 7
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -794.946051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.946051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.520744 (E_RNA)
where:
Base-Base interactions energy: -562.276
where: short stacking energy: -225.240
Base-Backbone interact. energy: -1.411
local terms energy: -231.834392
where:
bonds (distance) C4'-P energy: -47.789
bonds (distance) P-C4' energy: -45.655
flat angles C4'-P-C4' energy: -52.733
flat angles P-C4'-P energy: -28.413
tors. eta vs tors. theta energy: -57.243
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: 8, replica: 3
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -796.779625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.779625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.855461 (E_RNA)
where:
Base-Base interactions energy: -567.887
where: short stacking energy: -237.592
Base-Backbone interact. energy: -0.255
local terms energy: -229.713426
where:
bonds (distance) C4'-P energy: -39.509
bonds (distance) P-C4' energy: -45.135
flat angles C4'-P-C4' energy: -50.268
flat angles P-C4'-P energy: -32.175
tors. eta vs tors. theta energy: -62.626
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: 1
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -678.009891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.009891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.378582 (E_RNA)
where:
Base-Base interactions energy: -475.743
where: short stacking energy: -186.061
Base-Backbone interact. energy: -0.924
local terms energy: -207.711207
where:
bonds (distance) C4'-P energy: -38.344
bonds (distance) P-C4' energy: -50.516
flat angles C4'-P-C4' energy: -40.341
flat angles P-C4'-P energy: -29.716
tors. eta vs tors. theta energy: -48.794
Dist. restrs. and SS energy: 6.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -648.380097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.380097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.959316 (E_RNA)
where:
Base-Base interactions energy: -455.524
where: short stacking energy: -176.789
Base-Backbone interact. energy: -0.277
local terms energy: -196.157638
where:
bonds (distance) C4'-P energy: -51.364
bonds (distance) P-C4' energy: -34.586
flat angles C4'-P-C4' energy: -34.389
flat angles P-C4'-P energy: -26.805
tors. eta vs tors. theta energy: -49.013
Dist. restrs. and SS energy: 3.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -920.292897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.292897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.918734 (E_RNA)
where:
Base-Base interactions energy: -651.690
where: short stacking energy: -259.719
Base-Backbone interact. energy: 0.165
local terms energy: -270.393256
where:
bonds (distance) C4'-P energy: -44.627
bonds (distance) P-C4' energy: -52.561
flat angles C4'-P-C4' energy: -59.006
flat angles P-C4'-P energy: -35.159
tors. eta vs tors. theta energy: -79.040
Dist. restrs. and SS energy: 1.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -910.623602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.623602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.355914 (E_RNA)
where:
Base-Base interactions energy: -655.555
where: short stacking energy: -288.196
Base-Backbone interact. energy: -1.449
local terms energy: -254.352102
where:
bonds (distance) C4'-P energy: -41.424
bonds (distance) P-C4' energy: -52.441
flat angles C4'-P-C4' energy: -57.582
flat angles P-C4'-P energy: -28.299
tors. eta vs tors. theta energy: -74.605
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: 3, replica: 10
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -893.392063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.392063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.455571 (E_RNA)
where:
Base-Base interactions energy: -619.962
where: short stacking energy: -266.451
Base-Backbone interact. energy: -1.019
local terms energy: -272.474303
where:
bonds (distance) C4'-P energy: -50.364
bonds (distance) P-C4' energy: -50.000
flat angles C4'-P-C4' energy: -55.109
flat angles P-C4'-P energy: -38.657
tors. eta vs tors. theta energy: -78.345
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -877.601294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.601294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.052501 (E_RNA)
where:
Base-Base interactions energy: -625.484
where: short stacking energy: -258.200
Base-Backbone interact. energy: 3.169
local terms energy: -255.737683
where:
bonds (distance) C4'-P energy: -40.376
bonds (distance) P-C4' energy: -51.485
flat angles C4'-P-C4' energy: -58.166
flat angles P-C4'-P energy: -34.623
tors. eta vs tors. theta energy: -71.087
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -828.342923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.342923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.338853 (E_RNA)
where:
Base-Base interactions energy: -585.628
where: short stacking energy: -230.849
Base-Backbone interact. energy: -0.287
local terms energy: -243.423948
where:
bonds (distance) C4'-P energy: -41.873
bonds (distance) P-C4' energy: -52.324
flat angles C4'-P-C4' energy: -52.470
flat angles P-C4'-P energy: -32.867
tors. eta vs tors. theta energy: -63.890
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: 7
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -829.548488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.548488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.197196 (E_RNA)
where:
Base-Base interactions energy: -594.901
where: short stacking energy: -245.785
Base-Backbone interact. energy: -0.509
local terms energy: -234.787325
where:
bonds (distance) C4'-P energy: -45.286
bonds (distance) P-C4' energy: -33.960
flat angles C4'-P-C4' energy: -55.512
flat angles P-C4'-P energy: -32.881
tors. eta vs tors. theta energy: -67.148
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -776.704044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.704044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.810392 (E_RNA)
where:
Base-Base interactions energy: -558.627
where: short stacking energy: -236.488
Base-Backbone interact. energy: 0.182
local terms energy: -219.365952
where:
bonds (distance) C4'-P energy: -38.992
bonds (distance) P-C4' energy: -43.550
flat angles C4'-P-C4' energy: -38.082
flat angles P-C4'-P energy: -32.604
tors. eta vs tors. theta energy: -66.137
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: 8, replica: 3
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -781.347887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.347887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.165468 (E_RNA)
where:
Base-Base interactions energy: -559.048
where: short stacking energy: -221.969
Base-Backbone interact. energy: 0.894
local terms energy: -224.011913
where:
bonds (distance) C4'-P energy: -34.109
bonds (distance) P-C4' energy: -35.195
flat angles C4'-P-C4' energy: -54.452
flat angles P-C4'-P energy: -35.316
tors. eta vs tors. theta energy: -64.939
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -642.556768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.556768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.587413 (E_RNA)
where:
Base-Base interactions energy: -455.368
where: short stacking energy: -171.874
Base-Backbone interact. energy: -1.234
local terms energy: -192.985286
where:
bonds (distance) C4'-P energy: -40.291
bonds (distance) P-C4' energy: -39.217
flat angles C4'-P-C4' energy: -44.729
flat angles P-C4'-P energy: -29.783
tors. eta vs tors. theta energy: -38.966
Dist. restrs. and SS energy: 7.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -653.679588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.679588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.634151 (E_RNA)
where:
Base-Base interactions energy: -451.556
where: short stacking energy: -174.456
Base-Backbone interact. energy: -0.601
local terms energy: -202.477097
where:
bonds (distance) C4'-P energy: -39.413
bonds (distance) P-C4' energy: -49.608
flat angles C4'-P-C4' energy: -50.477
flat angles P-C4'-P energy: -31.183
tors. eta vs tors. theta energy: -31.797
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: 1, replica: 2
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -933.661100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.661100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.108104 (E_RNA)
where:
Base-Base interactions energy: -649.355
where: short stacking energy: -282.625
Base-Backbone interact. energy: -0.124
local terms energy: -284.629418
where:
bonds (distance) C4'-P energy: -46.456
bonds (distance) P-C4' energy: -56.734
flat angles C4'-P-C4' energy: -58.564
flat angles P-C4'-P energy: -40.254
tors. eta vs tors. theta energy: -82.621
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -917.065146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.065146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.377002 (E_RNA)
where:
Base-Base interactions energy: -645.989
where: short stacking energy: -270.775
Base-Backbone interact. energy: -1.141
local terms energy: -271.246504
where:
bonds (distance) C4'-P energy: -49.581
bonds (distance) P-C4' energy: -46.631
flat angles C4'-P-C4' energy: -53.794
flat angles P-C4'-P energy: -40.959
tors. eta vs tors. theta energy: -80.281
Dist. restrs. and SS energy: 1.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -905.461915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.461915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.844133 (E_RNA)
where:
Base-Base interactions energy: -645.161
where: short stacking energy: -273.801
Base-Backbone interact. energy: -0.486
local terms energy: -260.197014
where:
bonds (distance) C4'-P energy: -44.893
bonds (distance) P-C4' energy: -43.309
flat angles C4'-P-C4' energy: -51.859
flat angles P-C4'-P energy: -37.762
tors. eta vs tors. theta energy: -82.374
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -881.199906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.199906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.883728 (E_RNA)
where:
Base-Base interactions energy: -634.608
where: short stacking energy: -269.496
Base-Backbone interact. energy: -0.221
local terms energy: -247.054323
where:
bonds (distance) C4'-P energy: -37.798
bonds (distance) P-C4' energy: -45.546
flat angles C4'-P-C4' energy: -54.411
flat angles P-C4'-P energy: -29.299
tors. eta vs tors. theta energy: -80.000
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: 6
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -838.984273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.984273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.785929 (E_RNA)
where:
Base-Base interactions energy: -587.558
where: short stacking energy: -242.767
Base-Backbone interact. energy: 1.826
local terms energy: -254.053230
where:
bonds (distance) C4'-P energy: -50.392
bonds (distance) P-C4' energy: -51.772
flat angles C4'-P-C4' energy: -56.794
flat angles P-C4'-P energy: -27.140
tors. eta vs tors. theta energy: -67.955
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -833.263177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.263177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.857537 (E_RNA)
where:
Base-Base interactions energy: -589.879
where: short stacking energy: -242.274
Base-Backbone interact. energy: -0.972
local terms energy: -243.005578
where:
bonds (distance) C4'-P energy: -33.779
bonds (distance) P-C4' energy: -46.966
flat angles C4'-P-C4' energy: -47.267
flat angles P-C4'-P energy: -43.250
tors. eta vs tors. theta energy: -71.743
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: 7, replica: 3
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -809.209300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.209300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.912343 (E_RNA)
where:
Base-Base interactions energy: -570.336
where: short stacking energy: -238.887
Base-Backbone interact. energy: -0.672
local terms energy: -238.903865
where:
bonds (distance) C4'-P energy: -33.140
bonds (distance) P-C4' energy: -48.751
flat angles C4'-P-C4' energy: -57.717
flat angles P-C4'-P energy: -34.577
tors. eta vs tors. theta energy: -64.719
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: 4
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -756.633620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.633620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.322654 (E_RNA)
where:
Base-Base interactions energy: -559.086
where: short stacking energy: -215.774
Base-Backbone interact. energy: 0.377
local terms energy: -198.613332
where:
bonds (distance) C4'-P energy: -44.089
bonds (distance) P-C4' energy: -43.815
flat angles C4'-P-C4' energy: -40.510
flat angles P-C4'-P energy: -13.758
tors. eta vs tors. theta energy: -56.441
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: 9, replica: 1
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -675.528390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.528390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.038668 (E_RNA)
where:
Base-Base interactions energy: -475.281
where: short stacking energy: -183.146
Base-Backbone interact. energy: -0.272
local terms energy: -210.485708
where:
bonds (distance) C4'-P energy: -40.850
bonds (distance) P-C4' energy: -36.704
flat angles C4'-P-C4' energy: -47.050
flat angles P-C4'-P energy: -30.976
tors. eta vs tors. theta energy: -54.906
Dist. restrs. and SS energy: 10.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -666.229385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.229385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.408492 (E_RNA)
where:
Base-Base interactions energy: -470.040
where: short stacking energy: -199.781
Base-Backbone interact. energy: -2.365
local terms energy: -195.003766
where:
bonds (distance) C4'-P energy: -33.385
bonds (distance) P-C4' energy: -44.390
flat angles C4'-P-C4' energy: -52.713
flat angles P-C4'-P energy: -23.437
tors. eta vs tors. theta energy: -41.079
Dist. restrs. and SS energy: 1.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -934.274520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.274520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.222216 (E_RNA)
where:
Base-Base interactions energy: -639.189
where: short stacking energy: -271.885
Base-Backbone interact. energy: -0.572
local terms energy: -295.461005
where:
bonds (distance) C4'-P energy: -49.941
bonds (distance) P-C4' energy: -56.527
flat angles C4'-P-C4' energy: -59.292
flat angles P-C4'-P energy: -45.181
tors. eta vs tors. theta energy: -84.520
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: 2, replica: 10
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -913.408288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.408288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.421522 (E_RNA)
where:
Base-Base interactions energy: -639.124
where: short stacking energy: -272.167
Base-Backbone interact. energy: -0.649
local terms energy: -275.648066
where:
bonds (distance) C4'-P energy: -50.266
bonds (distance) P-C4' energy: -52.482
flat angles C4'-P-C4' energy: -54.213
flat angles P-C4'-P energy: -41.254
tors. eta vs tors. theta energy: -77.433
Dist. restrs. and SS energy: 2.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -895.131667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.131667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.068555 (E_RNA)
where:
Base-Base interactions energy: -639.957
where: short stacking energy: -270.348
Base-Backbone interact. energy: -1.163
local terms energy: -254.948651
where:
bonds (distance) C4'-P energy: -41.397
bonds (distance) P-C4' energy: -44.378
flat angles C4'-P-C4' energy: -56.115
flat angles P-C4'-P energy: -34.439
tors. eta vs tors. theta energy: -78.620
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: 277
Temperature: 1.050000
Total energy: -856.717800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.717800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.164475 (E_RNA)
where:
Base-Base interactions energy: -608.577
where: short stacking energy: -245.728
Base-Backbone interact. energy: -0.989
local terms energy: -247.598192
where:
bonds (distance) C4'-P energy: -44.414
bonds (distance) P-C4' energy: -46.759
flat angles C4'-P-C4' energy: -53.549
flat angles P-C4'-P energy: -32.619
tors. eta vs tors. theta energy: -70.257
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 277
Temperature: 1.100000
Total energy: -850.806139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.806139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.511822 (E_RNA)
where:
Base-Base interactions energy: -586.662
where: short stacking energy: -245.264
Base-Backbone interact. energy: -1.459
local terms energy: -263.390491
where:
bonds (distance) C4'-P energy: -41.215
bonds (distance) P-C4' energy: -54.256
flat angles C4'-P-C4' energy: -54.058
flat angles P-C4'-P energy: -39.218
tors. eta vs tors. theta energy: -74.644
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -824.021815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.021815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.387180 (E_RNA)
where:
Base-Base interactions energy: -572.220
where: short stacking energy: -228.558
Base-Backbone interact. energy: 0.782
local terms energy: -252.948664
where:
bonds (distance) C4'-P energy: -44.748
bonds (distance) P-C4' energy: -46.382
flat angles C4'-P-C4' energy: -49.404
flat angles P-C4'-P energy: -39.672
tors. eta vs tors. theta energy: -72.743
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: 7, replica: 3
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -823.168675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.168675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.837748 (E_RNA)
where:
Base-Base interactions energy: -584.537
where: short stacking energy: -237.323
Base-Backbone interact. energy: -0.252
local terms energy: -239.048223
where:
bonds (distance) C4'-P energy: -48.924
bonds (distance) P-C4' energy: -49.220
flat angles C4'-P-C4' energy: -47.234
flat angles P-C4'-P energy: -22.681
tors. eta vs tors. theta energy: -70.988
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -746.239438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.239438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.637210 (E_RNA)
where:
Base-Base interactions energy: -526.259
where: short stacking energy: -215.137
Base-Backbone interact. energy: -1.145
local terms energy: -220.233285
where:
bonds (distance) C4'-P energy: -43.420
bonds (distance) P-C4' energy: -40.539
flat angles C4'-P-C4' energy: -53.319
flat angles P-C4'-P energy: -30.585
tors. eta vs tors. theta energy: -52.371
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: 1
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -636.845240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.845240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.721897 (E_RNA)
where:
Base-Base interactions energy: -425.852
where: short stacking energy: -177.398
Base-Backbone interact. energy: -1.587
local terms energy: -218.283667
where:
bonds (distance) C4'-P energy: -42.374
bonds (distance) P-C4' energy: -48.710
flat angles C4'-P-C4' energy: -45.915
flat angles P-C4'-P energy: -23.531
tors. eta vs tors. theta energy: -57.753
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: 9
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -659.883997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.883997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.918060 (E_RNA)
where:
Base-Base interactions energy: -478.520
where: short stacking energy: -186.928
Base-Backbone interact. energy: 1.304
local terms energy: -184.702771
where:
bonds (distance) C4'-P energy: -41.818
bonds (distance) P-C4' energy: -33.114
flat angles C4'-P-C4' energy: -37.807
flat angles P-C4'-P energy: -30.987
tors. eta vs tors. theta energy: -40.977
Dist. restrs. and SS energy: 2.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -919.259921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.259921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.965268 (E_RNA)
where:
Base-Base interactions energy: -634.183
where: short stacking energy: -263.771
Base-Backbone interact. energy: -0.605
local terms energy: -285.177464
where:
bonds (distance) C4'-P energy: -54.705
bonds (distance) P-C4' energy: -49.258
flat angles C4'-P-C4' energy: -60.125
flat angles P-C4'-P energy: -39.559
tors. eta vs tors. theta energy: -81.531
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: 2, replica: 10
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -895.110155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.110155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.815403 (E_RNA)
where:
Base-Base interactions energy: -645.670
where: short stacking energy: -264.736
Base-Backbone interact. energy: -0.341
local terms energy: -249.804117
where:
bonds (distance) C4'-P energy: -39.451
bonds (distance) P-C4' energy: -46.652
flat angles C4'-P-C4' energy: -49.902
flat angles P-C4'-P energy: -36.635
tors. eta vs tors. theta energy: -77.164
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: 3, replica: 8
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -887.924256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.924256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.715998 (E_RNA)
where:
Base-Base interactions energy: -634.243
where: short stacking energy: -269.598
Base-Backbone interact. energy: -0.761
local terms energy: -253.712078
where:
bonds (distance) C4'-P energy: -43.157
bonds (distance) P-C4' energy: -55.335
flat angles C4'-P-C4' energy: -49.458
flat angles P-C4'-P energy: -33.471
tors. eta vs tors. theta energy: -72.291
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: 4, replica: 6
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -878.765430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.765430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.433535 (E_RNA)
where:
Base-Base interactions energy: -626.298
where: short stacking energy: -249.633
Base-Backbone interact. energy: -1.390
local terms energy: -251.745712
where:
bonds (distance) C4'-P energy: -39.559
bonds (distance) P-C4' energy: -49.109
flat angles C4'-P-C4' energy: -53.031
flat angles P-C4'-P energy: -37.778
tors. eta vs tors. theta energy: -72.268
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: 5
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -850.248546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.248546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.563156 (E_RNA)
where:
Base-Base interactions energy: -586.710
where: short stacking energy: -236.348
Base-Backbone interact. energy: -0.974
local terms energy: -262.879300
where:
bonds (distance) C4'-P energy: -46.440
bonds (distance) P-C4' energy: -57.567
flat angles C4'-P-C4' energy: -51.406
flat angles P-C4'-P energy: -39.055
tors. eta vs tors. theta energy: -68.412
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -831.490066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.490066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.858381 (E_RNA)
where:
Base-Base interactions energy: -569.834
where: short stacking energy: -225.187
Base-Backbone interact. energy: -0.537
local terms energy: -261.487711
where:
bonds (distance) C4'-P energy: -54.495
bonds (distance) P-C4' energy: -49.814
flat angles C4'-P-C4' energy: -52.392
flat angles P-C4'-P energy: -36.697
tors. eta vs tors. theta energy: -68.089
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -801.689679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.689679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.027130 (E_RNA)
where:
Base-Base interactions energy: -554.294
where: short stacking energy: -221.548
Base-Backbone interact. energy: -0.350
local terms energy: -247.383270
where:
bonds (distance) C4'-P energy: -52.872
bonds (distance) P-C4' energy: -40.529
flat angles C4'-P-C4' energy: -50.786
flat angles P-C4'-P energy: -33.063
tors. eta vs tors. theta energy: -70.134
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -770.749554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.749554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.665556 (E_RNA)
where:
Base-Base interactions energy: -543.226
where: short stacking energy: -216.018
Base-Backbone interact. energy: -0.269
local terms energy: -229.170219
where:
bonds (distance) C4'-P energy: -46.995
bonds (distance) P-C4' energy: -49.087
flat angles C4'-P-C4' energy: -55.929
flat angles P-C4'-P energy: -24.294
tors. eta vs tors. theta energy: -52.865
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: 9, replica: 9
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -707.444095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.444095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.308899 (E_RNA)
where:
Base-Base interactions energy: -500.014
where: short stacking energy: -177.840
Base-Backbone interact. energy: -1.106
local terms energy: -208.188914
where:
bonds (distance) C4'-P energy: -44.924
bonds (distance) P-C4' energy: -47.105
flat angles C4'-P-C4' energy: -37.102
flat angles P-C4'-P energy: -31.632
tors. eta vs tors. theta energy: -47.426
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: 278
Temperature: 1.350000
Total energy: -634.368464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.368464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.582677 (E_RNA)
where:
Base-Base interactions energy: -446.109
where: short stacking energy: -180.469
Base-Backbone interact. energy: 0.805
local terms energy: -199.278661
where:
bonds (distance) C4'-P energy: -46.860
bonds (distance) P-C4' energy: -37.577
flat angles C4'-P-C4' energy: -41.069
flat angles P-C4'-P energy: -28.057
tors. eta vs tors. theta energy: -45.716
Dist. restrs. and SS energy: 10.214 (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: 2
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -934.102445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.102445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.726457 (E_RNA)
where:
Base-Base interactions energy: -652.235
where: short stacking energy: -274.664
Base-Backbone interact. energy: -0.890
local terms energy: -281.601899
where:
bonds (distance) C4'-P energy: -44.790
bonds (distance) P-C4' energy: -57.832
flat angles C4'-P-C4' energy: -58.393
flat angles P-C4'-P energy: -43.010
tors. eta vs tors. theta energy: -77.577
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: 10
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -936.500907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.500907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.700310 (E_RNA)
where:
Base-Base interactions energy: -654.742
where: short stacking energy: -277.357
Base-Backbone interact. energy: -0.526
local terms energy: -281.431450
where:
bonds (distance) C4'-P energy: -51.662
bonds (distance) P-C4' energy: -58.741
flat angles C4'-P-C4' energy: -54.039
flat angles P-C4'-P energy: -35.626
tors. eta vs tors. theta energy: -81.364
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -905.316203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.316203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.188067 (E_RNA)
where:
Base-Base interactions energy: -644.570
where: short stacking energy: -268.672
Base-Backbone interact. energy: -0.084
local terms energy: -261.534222
where:
bonds (distance) C4'-P energy: -49.448
bonds (distance) P-C4' energy: -44.430
flat angles C4'-P-C4' energy: -52.941
flat angles P-C4'-P energy: -37.516
tors. eta vs tors. theta energy: -77.199
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: 4, replica: 6
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -854.459049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.459049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.953870 (E_RNA)
where:
Base-Base interactions energy: -607.657
where: short stacking energy: -255.337
Base-Backbone interact. energy: 3.467
local terms energy: -250.763602
where:
bonds (distance) C4'-P energy: -37.372
bonds (distance) P-C4' energy: -56.603
flat angles C4'-P-C4' energy: -49.250
flat angles P-C4'-P energy: -33.812
tors. eta vs tors. theta energy: -73.727
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -833.945947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.945947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.569216 (E_RNA)
where:
Base-Base interactions energy: -584.544
where: short stacking energy: -236.264
Base-Backbone interact. energy: -0.014
local terms energy: -250.011574
where:
bonds (distance) C4'-P energy: -43.789
bonds (distance) P-C4' energy: -48.213
flat angles C4'-P-C4' energy: -57.334
flat angles P-C4'-P energy: -35.666
tors. eta vs tors. theta energy: -65.009
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: 6, replica: 7
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -826.769040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.769040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.563475 (E_RNA)
where:
Base-Base interactions energy: -587.314
where: short stacking energy: -232.092
Base-Backbone interact. energy: -0.805
local terms energy: -239.444364
where:
bonds (distance) C4'-P energy: -46.224
bonds (distance) P-C4' energy: -48.042
flat angles C4'-P-C4' energy: -40.805
flat angles P-C4'-P energy: -34.965
tors. eta vs tors. theta energy: -69.408
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: 7, replica: 3
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -805.164493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.164493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.731285 (E_RNA)
where:
Base-Base interactions energy: -558.363
where: short stacking energy: -221.288
Base-Backbone interact. energy: 2.407
local terms energy: -249.775441
where:
bonds (distance) C4'-P energy: -50.024
bonds (distance) P-C4' energy: -41.616
flat angles C4'-P-C4' energy: -50.787
flat angles P-C4'-P energy: -36.990
tors. eta vs tors. theta energy: -70.359
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -761.874374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.874374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.193053 (E_RNA)
where:
Base-Base interactions energy: -546.538
where: short stacking energy: -225.665
Base-Backbone interact. energy: -0.501
local terms energy: -216.154116
where:
bonds (distance) C4'-P energy: -35.862
bonds (distance) P-C4' energy: -33.040
flat angles C4'-P-C4' energy: -58.164
flat angles P-C4'-P energy: -33.528
tors. eta vs tors. theta energy: -55.560
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: 9, replica: 9
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -708.758780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.758780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.909334 (E_RNA)
where:
Base-Base interactions energy: -488.570
where: short stacking energy: -199.635
Base-Backbone interact. energy: -0.224
local terms energy: -221.115648
where:
bonds (distance) C4'-P energy: -41.097
bonds (distance) P-C4' energy: -40.215
flat angles C4'-P-C4' energy: -53.419
flat angles P-C4'-P energy: -36.147
tors. eta vs tors. theta energy: -50.238
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: 10, replica: 1
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -616.095970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.095970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.025462 (E_RNA)
where:
Base-Base interactions energy: -433.475
where: short stacking energy: -165.616
Base-Backbone interact. energy: -1.037
local terms energy: -190.514254
where:
bonds (distance) C4'-P energy: -41.126
bonds (distance) P-C4' energy: -41.690
flat angles C4'-P-C4' energy: -44.568
flat angles P-C4'-P energy: -23.421
tors. eta vs tors. theta energy: -39.709
Dist. restrs. and SS energy: 8.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -935.187102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.187102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.885726 (E_RNA)
where:
Base-Base interactions energy: -640.200
where: short stacking energy: -255.322
Base-Backbone interact. energy: -0.590
local terms energy: -295.096201
where:
bonds (distance) C4'-P energy: -56.986
bonds (distance) P-C4' energy: -52.829
flat angles C4'-P-C4' energy: -64.318
flat angles P-C4'-P energy: -40.400
tors. eta vs tors. theta energy: -80.564
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: 10
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -928.908073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.908073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.331670 (E_RNA)
where:
Base-Base interactions energy: -642.037
where: short stacking energy: -263.491
Base-Backbone interact. energy: -1.136
local terms energy: -286.158557
where:
bonds (distance) C4'-P energy: -55.414
bonds (distance) P-C4' energy: -48.951
flat angles C4'-P-C4' energy: -61.210
flat angles P-C4'-P energy: -43.690
tors. eta vs tors. theta energy: -76.893
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: 8
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -895.057397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.057397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.494657 (E_RNA)
where:
Base-Base interactions energy: -620.176
where: short stacking energy: -256.291
Base-Backbone interact. energy: -1.131
local terms energy: -274.186984
where:
bonds (distance) C4'-P energy: -53.382
bonds (distance) P-C4' energy: -51.518
flat angles C4'-P-C4' energy: -50.631
flat angles P-C4'-P energy: -46.159
tors. eta vs tors. theta energy: -72.497
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -863.772517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.772517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.522351 (E_RNA)
where:
Base-Base interactions energy: -602.665
where: short stacking energy: -242.298
Base-Backbone interact. energy: -1.123
local terms energy: -260.734121
where:
bonds (distance) C4'-P energy: -39.963
bonds (distance) P-C4' energy: -45.268
flat angles C4'-P-C4' energy: -58.272
flat angles P-C4'-P energy: -46.189
tors. eta vs tors. theta energy: -71.042
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: 7
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -835.040999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.040999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.530138 (E_RNA)
where:
Base-Base interactions energy: -597.280
where: short stacking energy: -244.709
Base-Backbone interact. energy: -0.719
local terms energy: -237.531010
where:
bonds (distance) C4'-P energy: -42.718
bonds (distance) P-C4' energy: -46.368
flat angles C4'-P-C4' energy: -44.943
flat angles P-C4'-P energy: -37.373
tors. eta vs tors. theta energy: -66.129
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -807.153458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.153458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.299477 (E_RNA)
where:
Base-Base interactions energy: -571.044
where: short stacking energy: -228.994
Base-Backbone interact. energy: 1.144
local terms energy: -238.400182
where:
bonds (distance) C4'-P energy: -48.284
bonds (distance) P-C4' energy: -43.113
flat angles C4'-P-C4' energy: -44.803
flat angles P-C4'-P energy: -33.968
tors. eta vs tors. theta energy: -68.232
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: 7, replica: 3
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -807.851831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.851831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.828334 (E_RNA)
where:
Base-Base interactions energy: -573.039
where: short stacking energy: -229.437
Base-Backbone interact. energy: 0.360
local terms energy: -237.149532
where:
bonds (distance) C4'-P energy: -50.694
bonds (distance) P-C4' energy: -45.935
flat angles C4'-P-C4' energy: -45.368
flat angles P-C4'-P energy: -32.574
tors. eta vs tors. theta energy: -62.579
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: 8, replica: 4
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -736.864876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.864876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.024395 (E_RNA)
where:
Base-Base interactions energy: -508.771
where: short stacking energy: -206.471
Base-Backbone interact. energy: -1.028
local terms energy: -232.225992
where:
bonds (distance) C4'-P energy: -52.604
bonds (distance) P-C4' energy: -34.554
flat angles C4'-P-C4' energy: -46.475
flat angles P-C4'-P energy: -40.869
tors. eta vs tors. theta energy: -57.724
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: 9, replica: 9
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -683.244000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.244000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.322903 (E_RNA)
where:
Base-Base interactions energy: -487.270
where: short stacking energy: -185.335
Base-Backbone interact. energy: -1.413
local terms energy: -195.640076
where:
bonds (distance) C4'-P energy: -38.578
bonds (distance) P-C4' energy: -42.638
flat angles C4'-P-C4' energy: -36.897
flat angles P-C4'-P energy: -31.699
tors. eta vs tors. theta energy: -45.829
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: 10, replica: 1
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -642.921448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.921448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.729525 (E_RNA)
where:
Base-Base interactions energy: -457.041
where: short stacking energy: -180.282
Base-Backbone interact. energy: -1.232
local terms energy: -192.457156
where:
bonds (distance) C4'-P energy: -32.562
bonds (distance) P-C4' energy: -45.851
flat angles C4'-P-C4' energy: -40.440
flat angles P-C4'-P energy: -29.242
tors. eta vs tors. theta energy: -44.362
Dist. restrs. and SS energy: 7.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -931.788422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.788422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.441505 (E_RNA)
where:
Base-Base interactions energy: -640.950
where: short stacking energy: -271.911
Base-Backbone interact. energy: -0.060
local terms energy: -291.431287
where:
bonds (distance) C4'-P energy: -53.928
bonds (distance) P-C4' energy: -59.948
flat angles C4'-P-C4' energy: -58.413
flat angles P-C4'-P energy: -39.231
tors. eta vs tors. theta energy: -79.912
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: 2, replica: 8
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -929.817325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.817325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.751220 (E_RNA)
where:
Base-Base interactions energy: -651.713
where: short stacking energy: -269.882
Base-Backbone interact. energy: -0.642
local terms energy: -278.395683
where:
bonds (distance) C4'-P energy: -49.936
bonds (distance) P-C4' energy: -49.654
flat angles C4'-P-C4' energy: -58.257
flat angles P-C4'-P energy: -44.466
tors. eta vs tors. theta energy: -76.082
Dist. restrs. and SS energy: 0.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -893.325151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.325151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.120263 (E_RNA)
where:
Base-Base interactions energy: -632.018
where: short stacking energy: -269.955
Base-Backbone interact. energy: -0.988
local terms energy: -261.114612
where:
bonds (distance) C4'-P energy: -40.463
bonds (distance) P-C4' energy: -47.471
flat angles C4'-P-C4' energy: -57.112
flat angles P-C4'-P energy: -41.974
tors. eta vs tors. theta energy: -74.094
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: 4, replica: 6
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -887.397712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.397712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.721276 (E_RNA)
where:
Base-Base interactions energy: -620.988
where: short stacking energy: -246.102
Base-Backbone interact. energy: -0.195
local terms energy: -266.538352
where:
bonds (distance) C4'-P energy: -48.831
bonds (distance) P-C4' energy: -48.823
flat angles C4'-P-C4' energy: -58.192
flat angles P-C4'-P energy: -36.342
tors. eta vs tors. theta energy: -74.350
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -844.901707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.901707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.916587 (E_RNA)
where:
Base-Base interactions energy: -598.775
where: short stacking energy: -246.847
Base-Backbone interact. energy: -1.742
local terms energy: -249.398815
where:
bonds (distance) C4'-P energy: -48.007
bonds (distance) P-C4' energy: -43.476
flat angles C4'-P-C4' energy: -48.692
flat angles P-C4'-P energy: -38.568
tors. eta vs tors. theta energy: -70.656
Dist. restrs. and SS energy: 5.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -823.542728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.542728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.145663 (E_RNA)
where:
Base-Base interactions energy: -577.251
where: short stacking energy: -240.950
Base-Backbone interact. energy: -0.707
local terms energy: -246.187255
where:
bonds (distance) C4'-P energy: -37.997
bonds (distance) P-C4' energy: -50.780
flat angles C4'-P-C4' energy: -53.193
flat angles P-C4'-P energy: -39.263
tors. eta vs tors. theta energy: -64.955
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: 7, replica: 5
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -799.977635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.977635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.989146 (E_RNA)
where:
Base-Base interactions energy: -587.629
where: short stacking energy: -235.408
Base-Backbone interact. energy: -0.405
local terms energy: -213.955260
where:
bonds (distance) C4'-P energy: -42.152
bonds (distance) P-C4' energy: -33.424
flat angles C4'-P-C4' energy: -46.401
flat angles P-C4'-P energy: -21.885
tors. eta vs tors. theta energy: -70.094
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: 8, replica: 9
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -698.451398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.451398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.865883 (E_RNA)
where:
Base-Base interactions energy: -501.531
where: short stacking energy: -190.176
Base-Backbone interact. energy: -0.507
local terms energy: -197.828574
where:
bonds (distance) C4'-P energy: -37.421
bonds (distance) P-C4' energy: -42.587
flat angles C4'-P-C4' energy: -46.898
flat angles P-C4'-P energy: -20.228
tors. eta vs tors. theta energy: -50.694
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: 9, replica: 4
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -691.543468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.543468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.598884 (E_RNA)
where:
Base-Base interactions energy: -475.291
where: short stacking energy: -188.842
Base-Backbone interact. energy: -0.781
local terms energy: -216.526380
where:
bonds (distance) C4'-P energy: -38.086
bonds (distance) P-C4' energy: -57.501
flat angles C4'-P-C4' energy: -40.843
flat angles P-C4'-P energy: -26.754
tors. eta vs tors. theta energy: -53.342
Dist. restrs. and SS energy: 1.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -636.887557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.887557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.481019 (E_RNA)
where:
Base-Base interactions energy: -452.668
where: short stacking energy: -185.745
Base-Backbone interact. energy: 1.170
local terms energy: -201.982483
where:
bonds (distance) C4'-P energy: -42.628
bonds (distance) P-C4' energy: -43.632
flat angles C4'-P-C4' energy: -44.496
flat angles P-C4'-P energy: -27.187
tors. eta vs tors. theta energy: -44.039
Dist. restrs. and SS energy: 16.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -932.009594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.009594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.291922 (E_RNA)
where:
Base-Base interactions energy: -651.023
where: short stacking energy: -268.090
Base-Backbone interact. energy: -0.993
local terms energy: -280.275726
where:
bonds (distance) C4'-P energy: -49.638
bonds (distance) P-C4' energy: -54.356
flat angles C4'-P-C4' energy: -58.208
flat angles P-C4'-P energy: -41.799
tors. eta vs tors. theta energy: -76.274
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -918.141793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.141793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.883229 (E_RNA)
where:
Base-Base interactions energy: -634.908
where: short stacking energy: -259.475
Base-Backbone interact. energy: -0.471
local terms energy: -283.504396
where:
bonds (distance) C4'-P energy: -57.308
bonds (distance) P-C4' energy: -49.387
flat angles C4'-P-C4' energy: -58.011
flat angles P-C4'-P energy: -42.514
tors. eta vs tors. theta energy: -76.284
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: 10
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -892.914656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.914656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.330470 (E_RNA)
where:
Base-Base interactions energy: -628.397
where: short stacking energy: -260.138
Base-Backbone interact. energy: 0.820
local terms energy: -266.754003
where:
bonds (distance) C4'-P energy: -46.580
bonds (distance) P-C4' energy: -55.492
flat angles C4'-P-C4' energy: -55.016
flat angles P-C4'-P energy: -34.265
tors. eta vs tors. theta energy: -75.401
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: 6
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -883.168103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.168103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.424243 (E_RNA)
where:
Base-Base interactions energy: -625.126
where: short stacking energy: -258.986
Base-Backbone interact. energy: -1.049
local terms energy: -257.248914
where:
bonds (distance) C4'-P energy: -43.692
bonds (distance) P-C4' energy: -53.270
flat angles C4'-P-C4' energy: -55.372
flat angles P-C4'-P energy: -33.388
tors. eta vs tors. theta energy: -71.528
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -846.608016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.608016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.457475 (E_RNA)
where:
Base-Base interactions energy: -593.870
where: short stacking energy: -244.320
Base-Backbone interact. energy: -0.476
local terms energy: -253.111633
where:
bonds (distance) C4'-P energy: -44.881
bonds (distance) P-C4' energy: -48.492
flat angles C4'-P-C4' energy: -53.150
flat angles P-C4'-P energy: -37.613
tors. eta vs tors. theta energy: -68.975
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: 6, replica: 7
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -824.068761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.068761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.211844 (E_RNA)
where:
Base-Base interactions energy: -588.752
where: short stacking energy: -231.532
Base-Backbone interact. energy: -1.993
local terms energy: -234.466561
where:
bonds (distance) C4'-P energy: -40.529
bonds (distance) P-C4' energy: -35.184
flat angles C4'-P-C4' energy: -56.112
flat angles P-C4'-P energy: -38.609
tors. eta vs tors. theta energy: -64.033
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: 7, replica: 5
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -790.372840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.372840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.515248 (E_RNA)
where:
Base-Base interactions energy: -571.422
where: short stacking energy: -238.393
Base-Backbone interact. energy: -1.328
local terms energy: -219.765608
where:
bonds (distance) C4'-P energy: -37.458
bonds (distance) P-C4' energy: -44.253
flat angles C4'-P-C4' energy: -44.371
flat angles P-C4'-P energy: -32.048
tors. eta vs tors. theta energy: -61.635
Dist. restrs. and SS energy: 2.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -726.964157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.964157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.520968 (E_RNA)
where:
Base-Base interactions energy: -503.663
where: short stacking energy: -208.770
Base-Backbone interact. energy: -0.405
local terms energy: -225.453246
where:
bonds (distance) C4'-P energy: -44.584
bonds (distance) P-C4' energy: -42.337
flat angles C4'-P-C4' energy: -46.655
flat angles P-C4'-P energy: -33.004
tors. eta vs tors. theta energy: -58.874
Dist. restrs. and SS energy: 2.557 (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: 4
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -714.978052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.978052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.845279 (E_RNA)
where:
Base-Base interactions energy: -467.404
where: short stacking energy: -190.967
Base-Backbone interact. energy: -0.666
local terms energy: -248.775925
where:
bonds (distance) C4'-P energy: -45.963
bonds (distance) P-C4' energy: -54.725
flat angles C4'-P-C4' energy: -56.858
flat angles P-C4'-P energy: -35.924
tors. eta vs tors. theta energy: -55.306
Dist. restrs. and SS energy: 1.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -685.668499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.668499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.208114 (E_RNA)
where:
Base-Base interactions energy: -488.717
where: short stacking energy: -184.213
Base-Backbone interact. energy: -0.996
local terms energy: -200.495934
where:
bonds (distance) C4'-P energy: -43.900
bonds (distance) P-C4' energy: -37.673
flat angles C4'-P-C4' energy: -46.657
flat angles P-C4'-P energy: -26.324
tors. eta vs tors. theta energy: -45.943
Dist. restrs. and SS energy: 4.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -928.632012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.632012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.187478 (E_RNA)
where:
Base-Base interactions energy: -645.025
where: short stacking energy: -273.211
Base-Backbone interact. energy: -0.185
local terms energy: -283.977443
where:
bonds (distance) C4'-P energy: -50.430
bonds (distance) P-C4' energy: -55.539
flat angles C4'-P-C4' energy: -59.122
flat angles P-C4'-P energy: -37.765
tors. eta vs tors. theta energy: -81.121
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -910.390680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.390680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.936983 (E_RNA)
where:
Base-Base interactions energy: -630.086
where: short stacking energy: -266.094
Base-Backbone interact. energy: 0.111
local terms energy: -280.961890
where:
bonds (distance) C4'-P energy: -59.679
bonds (distance) P-C4' energy: -50.966
flat angles C4'-P-C4' energy: -56.970
flat angles P-C4'-P energy: -39.477
tors. eta vs tors. theta energy: -73.870
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: 283
Temperature: 1.000000
Total energy: -889.741743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.741743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.525217 (E_RNA)
where:
Base-Base interactions energy: -631.683
where: short stacking energy: -266.664
Base-Backbone interact. energy: -0.748
local terms energy: -258.094120
where:
bonds (distance) C4'-P energy: -52.529
bonds (distance) P-C4' energy: -45.369
flat angles C4'-P-C4' energy: -52.371
flat angles P-C4'-P energy: -36.527
tors. eta vs tors. theta energy: -71.298
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: 4, replica: 6
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -879.730531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.730531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.433985 (E_RNA)
where:
Base-Base interactions energy: -623.332
where: short stacking energy: -252.737
Base-Backbone interact. energy: -0.602
local terms energy: -256.500395
where:
bonds (distance) C4'-P energy: -37.799
bonds (distance) P-C4' energy: -56.025
flat angles C4'-P-C4' energy: -51.637
flat angles P-C4'-P energy: -38.738
tors. eta vs tors. theta energy: -72.302
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -832.374990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.374990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.515058 (E_RNA)
where:
Base-Base interactions energy: -600.860
where: short stacking energy: -237.303
Base-Backbone interact. energy: 0.762
local terms energy: -233.416998
where:
bonds (distance) C4'-P energy: -48.884
bonds (distance) P-C4' energy: -40.706
flat angles C4'-P-C4' energy: -50.956
flat angles P-C4'-P energy: -27.667
tors. eta vs tors. theta energy: -65.204
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: 7
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -804.721736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.721736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.688592 (E_RNA)
where:
Base-Base interactions energy: -575.169
where: short stacking energy: -236.162
Base-Backbone interact. energy: -1.647
local terms energy: -228.872815
where:
bonds (distance) C4'-P energy: -43.247
bonds (distance) P-C4' energy: -35.937
flat angles C4'-P-C4' energy: -45.953
flat angles P-C4'-P energy: -37.382
tors. eta vs tors. theta energy: -66.354
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: 7, replica: 5
=====================================
Write number: 283
Temperature: 1.200000
Total energy: -798.224129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.224129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.810252 (E_RNA)
where:
Base-Base interactions energy: -572.894
where: short stacking energy: -239.895
Base-Backbone interact. energy: 1.283
local terms energy: -228.199854
where:
bonds (distance) C4'-P energy: -37.641
bonds (distance) P-C4' energy: -37.548
flat angles C4'-P-C4' energy: -56.241
flat angles P-C4'-P energy: -31.512
tors. eta vs tors. theta energy: -65.258
Dist. restrs. and SS energy: 1.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -737.814643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.814643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.705839 (E_RNA)
where:
Base-Base interactions energy: -514.969
where: short stacking energy: -207.737
Base-Backbone interact. energy: -1.038
local terms energy: -222.699106
where:
bonds (distance) C4'-P energy: -43.046
bonds (distance) P-C4' energy: -42.038
flat angles C4'-P-C4' energy: -51.329
flat angles P-C4'-P energy: -26.165
tors. eta vs tors. theta energy: -60.121
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: 9, replica: 4
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -740.535438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.535438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.491127 (E_RNA)
where:
Base-Base interactions energy: -510.085
where: short stacking energy: -217.736
Base-Backbone interact. energy: 0.282
local terms energy: -232.688819
where:
bonds (distance) C4'-P energy: -43.193
bonds (distance) P-C4' energy: -40.799
flat angles C4'-P-C4' energy: -45.924
flat angles P-C4'-P energy: -41.339
tors. eta vs tors. theta energy: -61.434
Dist. restrs. and SS energy: 1.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -709.438368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.438368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.457620 (E_RNA)
where:
Base-Base interactions energy: -512.709
where: short stacking energy: -193.841
Base-Backbone interact. energy: 0.423
local terms energy: -198.172556
where:
bonds (distance) C4'-P energy: -39.769
bonds (distance) P-C4' energy: -39.555
flat angles C4'-P-C4' energy: -47.891
flat angles P-C4'-P energy: -26.653
tors. eta vs tors. theta energy: -44.305
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: 1, replica: 10
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -936.401476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.401476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.744476 (E_RNA)
where:
Base-Base interactions energy: -647.901
where: short stacking energy: -270.568
Base-Backbone interact. energy: 0.021
local terms energy: -288.863964
where:
bonds (distance) C4'-P energy: -59.719
bonds (distance) P-C4' energy: -51.586
flat angles C4'-P-C4' energy: -58.893
flat angles P-C4'-P energy: -43.763
tors. eta vs tors. theta energy: -74.903
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -906.711016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.711016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.672029 (E_RNA)
where:
Base-Base interactions energy: -637.858
where: short stacking energy: -274.665
Base-Backbone interact. energy: -0.033
local terms energy: -269.780450
where:
bonds (distance) C4'-P energy: -54.570
bonds (distance) P-C4' energy: -42.296
flat angles C4'-P-C4' energy: -52.901
flat angles P-C4'-P energy: -40.891
tors. eta vs tors. theta energy: -79.123
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: 8
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -888.115299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.115299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.057344 (E_RNA)
where:
Base-Base interactions energy: -625.451
where: short stacking energy: -259.234
Base-Backbone interact. energy: -1.140
local terms energy: -262.466435
where:
bonds (distance) C4'-P energy: -46.247
bonds (distance) P-C4' energy: -45.698
flat angles C4'-P-C4' energy: -57.834
flat angles P-C4'-P energy: -38.855
tors. eta vs tors. theta energy: -73.833
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: 4, replica: 6
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -870.765383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.765383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.333324 (E_RNA)
where:
Base-Base interactions energy: -614.686
where: short stacking energy: -254.169
Base-Backbone interact. energy: 0.159
local terms energy: -256.807209
where:
bonds (distance) C4'-P energy: -45.887
bonds (distance) P-C4' energy: -48.827
flat angles C4'-P-C4' energy: -53.579
flat angles P-C4'-P energy: -32.551
tors. eta vs tors. theta energy: -75.963
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: 7
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -826.689497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.689497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.880120 (E_RNA)
where:
Base-Base interactions energy: -585.206
where: short stacking energy: -236.963
Base-Backbone interact. energy: -1.089
local terms energy: -241.585070
where:
bonds (distance) C4'-P energy: -47.397
bonds (distance) P-C4' energy: -50.437
flat angles C4'-P-C4' energy: -53.537
flat angles P-C4'-P energy: -26.853
tors. eta vs tors. theta energy: -63.361
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: 3
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -830.562233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.562233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.928193 (E_RNA)
where:
Base-Base interactions energy: -580.080
where: short stacking energy: -239.681
Base-Backbone interact. energy: -0.517
local terms energy: -250.331575
where:
bonds (distance) C4'-P energy: -47.643
bonds (distance) P-C4' energy: -47.239
flat angles C4'-P-C4' energy: -51.204
flat angles P-C4'-P energy: -35.886
tors. eta vs tors. theta energy: -68.358
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -754.664138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.664138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.984787 (E_RNA)
where:
Base-Base interactions energy: -537.209
where: short stacking energy: -210.261
Base-Backbone interact. energy: -0.826
local terms energy: -218.949271
where:
bonds (distance) C4'-P energy: -42.059
bonds (distance) P-C4' energy: -48.069
flat angles C4'-P-C4' energy: -45.737
flat angles P-C4'-P energy: -35.607
tors. eta vs tors. theta energy: -47.477
Dist. restrs. and SS energy: 2.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -759.298665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.298665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.980123 (E_RNA)
where:
Base-Base interactions energy: -520.905
where: short stacking energy: -225.910
Base-Backbone interact. energy: 1.705
local terms energy: -240.779386
where:
bonds (distance) C4'-P energy: -39.361
bonds (distance) P-C4' energy: -54.807
flat angles C4'-P-C4' energy: -57.896
flat angles P-C4'-P energy: -31.596
tors. eta vs tors. theta energy: -57.119
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -747.718206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.718206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.626358 (E_RNA)
where:
Base-Base interactions energy: -521.636
where: short stacking energy: -216.756
Base-Backbone interact. energy: 0.478
local terms energy: -231.469012
where:
bonds (distance) C4'-P energy: -38.990
bonds (distance) P-C4' energy: -55.028
flat angles C4'-P-C4' energy: -43.876
flat angles P-C4'-P energy: -34.939
tors. eta vs tors. theta energy: -58.636
Dist. restrs. and SS energy: 4.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -693.750469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.750469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.118903 (E_RNA)
where:
Base-Base interactions energy: -489.085
where: short stacking energy: -194.963
Base-Backbone interact. energy: 0.469
local terms energy: -206.502977
where:
bonds (distance) C4'-P energy: -38.944
bonds (distance) P-C4' energy: -46.143
flat angles C4'-P-C4' energy: -44.244
flat angles P-C4'-P energy: -21.434
tors. eta vs tors. theta energy: -55.739
Dist. restrs. and SS energy: 1.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -926.588196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.588196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.761334 (E_RNA)
where:
Base-Base interactions energy: -650.212
where: short stacking energy: -273.607
Base-Backbone interact. energy: -0.725
local terms energy: -275.823921
where:
bonds (distance) C4'-P energy: -47.950
bonds (distance) P-C4' energy: -49.106
flat angles C4'-P-C4' energy: -59.154
flat angles P-C4'-P energy: -39.402
tors. eta vs tors. theta energy: -80.212
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -904.360217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.360217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.003379 (E_RNA)
where:
Base-Base interactions energy: -644.044
where: short stacking energy: -263.917
Base-Backbone interact. energy: -0.959
local terms energy: -260.000336
where:
bonds (distance) C4'-P energy: -48.603
bonds (distance) P-C4' energy: -58.015
flat angles C4'-P-C4' energy: -52.928
flat angles P-C4'-P energy: -27.285
tors. eta vs tors. theta energy: -73.169
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: 3, replica: 2
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -879.556135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.556135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.261496 (E_RNA)
where:
Base-Base interactions energy: -624.203
where: short stacking energy: -253.466
Base-Backbone interact. energy: 0.733
local terms energy: -256.791974
where:
bonds (distance) C4'-P energy: -42.499
bonds (distance) P-C4' energy: -43.501
flat angles C4'-P-C4' energy: -58.579
flat angles P-C4'-P energy: -41.621
tors. eta vs tors. theta energy: -70.592
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: 4, replica: 6
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -888.042173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.042173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.879654 (E_RNA)
where:
Base-Base interactions energy: -632.243
where: short stacking energy: -262.946
Base-Backbone interact. energy: 0.111
local terms energy: -256.747932
where:
bonds (distance) C4'-P energy: -47.804
bonds (distance) P-C4' energy: -36.733
flat angles C4'-P-C4' energy: -52.516
flat angles P-C4'-P energy: -41.334
tors. eta vs tors. theta energy: -78.362
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: 5, replica: 7
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -823.148987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.148987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.072584 (E_RNA)
where:
Base-Base interactions energy: -556.902
where: short stacking energy: -236.153
Base-Backbone interact. energy: -0.569
local terms energy: -266.601899
where:
bonds (distance) C4'-P energy: -52.625
bonds (distance) P-C4' energy: -53.924
flat angles C4'-P-C4' energy: -55.122
flat angles P-C4'-P energy: -40.360
tors. eta vs tors. theta energy: -64.570
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: 6, replica: 3
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -830.444050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.444050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.015471 (E_RNA)
where:
Base-Base interactions energy: -599.157
where: short stacking energy: -255.629
Base-Backbone interact. energy: -0.192
local terms energy: -231.667114
where:
bonds (distance) C4'-P energy: -47.273
bonds (distance) P-C4' energy: -40.878
flat angles C4'-P-C4' energy: -44.740
flat angles P-C4'-P energy: -24.302
tors. eta vs tors. theta energy: -74.474
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -725.585303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.585303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.499357 (E_RNA)
where:
Base-Base interactions energy: -514.734
where: short stacking energy: -212.217
Base-Backbone interact. energy: -1.593
local terms energy: -210.172245
where:
bonds (distance) C4'-P energy: -39.921
bonds (distance) P-C4' energy: -41.414
flat angles C4'-P-C4' energy: -52.429
flat angles P-C4'-P energy: -31.356
tors. eta vs tors. theta energy: -45.052
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: 8, replica: 1
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -755.576285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.576285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.232929 (E_RNA)
where:
Base-Base interactions energy: -525.077
where: short stacking energy: -219.286
Base-Backbone interact. energy: -1.314
local terms energy: -229.842327
where:
bonds (distance) C4'-P energy: -50.936
bonds (distance) P-C4' energy: -34.764
flat angles C4'-P-C4' energy: -46.163
flat angles P-C4'-P energy: -34.965
tors. eta vs tors. theta energy: -63.014
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: 9, replica: 5
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -749.211456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.211456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.911806 (E_RNA)
where:
Base-Base interactions energy: -551.191
where: short stacking energy: -211.773
Base-Backbone interact. energy: -0.782
local terms energy: -197.938094
where:
bonds (distance) C4'-P energy: -34.246
bonds (distance) P-C4' energy: -31.647
flat angles C4'-P-C4' energy: -44.068
flat angles P-C4'-P energy: -22.860
tors. eta vs tors. theta energy: -65.117
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: 10, replica: 4
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -698.310798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.310798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.540003 (E_RNA)
where:
Base-Base interactions energy: -497.330
where: short stacking energy: -202.871
Base-Backbone interact. energy: 3.188
local terms energy: -206.397259
where:
bonds (distance) C4'-P energy: -40.006
bonds (distance) P-C4' energy: -51.729
flat angles C4'-P-C4' energy: -38.010
flat angles P-C4'-P energy: -19.752
tors. eta vs tors. theta energy: -56.900
Dist. restrs. and SS energy: 2.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -934.088634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.088634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.581722 (E_RNA)
where:
Base-Base interactions energy: -654.336
where: short stacking energy: -271.664
Base-Backbone interact. energy: -0.911
local terms energy: -279.334867
where:
bonds (distance) C4'-P energy: -52.989
bonds (distance) P-C4' energy: -44.490
flat angles C4'-P-C4' energy: -59.655
flat angles P-C4'-P energy: -46.933
tors. eta vs tors. theta energy: -75.268
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -904.344913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.344913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.871376 (E_RNA)
where:
Base-Base interactions energy: -637.958
where: short stacking energy: -254.895
Base-Backbone interact. energy: -0.477
local terms energy: -266.436640
where:
bonds (distance) C4'-P energy: -42.228
bonds (distance) P-C4' energy: -53.187
flat angles C4'-P-C4' energy: -63.088
flat angles P-C4'-P energy: -36.100
tors. eta vs tors. theta energy: -71.834
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -871.857360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.857360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.431297 (E_RNA)
where:
Base-Base interactions energy: -623.111
where: short stacking energy: -258.177
Base-Backbone interact. energy: -0.889
local terms energy: -248.431697
where:
bonds (distance) C4'-P energy: -46.079
bonds (distance) P-C4' energy: -52.144
flat angles C4'-P-C4' energy: -50.478
flat angles P-C4'-P energy: -30.043
tors. eta vs tors. theta energy: -69.687
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -850.460808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.460808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.737889 (E_RNA)
where:
Base-Base interactions energy: -602.396
where: short stacking energy: -239.630
Base-Backbone interact. energy: 1.876
local terms energy: -251.218021
where:
bonds (distance) C4'-P energy: -48.116
bonds (distance) P-C4' energy: -50.636
flat angles C4'-P-C4' energy: -53.244
flat angles P-C4'-P energy: -35.065
tors. eta vs tors. theta energy: -64.158
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: 3
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -847.022239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.022239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.655507 (E_RNA)
where:
Base-Base interactions energy: -593.768
where: short stacking energy: -240.503
Base-Backbone interact. energy: -0.453
local terms energy: -253.433701
where:
bonds (distance) C4'-P energy: -48.373
bonds (distance) P-C4' energy: -48.789
flat angles C4'-P-C4' energy: -48.622
flat angles P-C4'-P energy: -38.319
tors. eta vs tors. theta energy: -69.332
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: 6, replica: 7
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -829.390156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.390156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.063893 (E_RNA)
where:
Base-Base interactions energy: -589.741
where: short stacking energy: -254.690
Base-Backbone interact. energy: -0.462
local terms energy: -240.861393
where:
bonds (distance) C4'-P energy: -40.070
bonds (distance) P-C4' energy: -45.293
flat angles C4'-P-C4' energy: -59.370
flat angles P-C4'-P energy: -31.655
tors. eta vs tors. theta energy: -64.473
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: 1
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -774.181352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.181352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.553260 (E_RNA)
where:
Base-Base interactions energy: -558.253
where: short stacking energy: -231.241
Base-Backbone interact. energy: -1.876
local terms energy: -215.423528
where:
bonds (distance) C4'-P energy: -42.359
bonds (distance) P-C4' energy: -37.315
flat angles C4'-P-C4' energy: -51.979
flat angles P-C4'-P energy: -23.906
tors. eta vs tors. theta energy: -59.864
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: 8, replica: 9
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -727.040406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.040406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.094393 (E_RNA)
where:
Base-Base interactions energy: -512.179
where: short stacking energy: -198.681
Base-Backbone interact. energy: -1.795
local terms energy: -214.119807
where:
bonds (distance) C4'-P energy: -39.702
bonds (distance) P-C4' energy: -45.438
flat angles C4'-P-C4' energy: -48.199
flat angles P-C4'-P energy: -28.840
tors. eta vs tors. theta energy: -51.941
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: 9, replica: 4
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -743.803115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.803115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.475866 (E_RNA)
where:
Base-Base interactions energy: -521.761
where: short stacking energy: -205.474
Base-Backbone interact. energy: -1.327
local terms energy: -222.387655
where:
bonds (distance) C4'-P energy: -37.490
bonds (distance) P-C4' energy: -42.163
flat angles C4'-P-C4' energy: -50.198
flat angles P-C4'-P energy: -34.830
tors. eta vs tors. theta energy: -57.707
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: 5
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -712.232862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.232862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.119424 (E_RNA)
where:
Base-Base interactions energy: -513.376
where: short stacking energy: -212.549
Base-Backbone interact. energy: -0.390
local terms energy: -204.353003
where:
bonds (distance) C4'-P energy: -32.215
bonds (distance) P-C4' energy: -34.043
flat angles C4'-P-C4' energy: -47.732
flat angles P-C4'-P energy: -31.686
tors. eta vs tors. theta energy: -58.677
Dist. restrs. and SS energy: 5.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -935.233436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.233436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.629557 (E_RNA)
where:
Base-Base interactions energy: -657.080
where: short stacking energy: -268.658
Base-Backbone interact. energy: -2.402
local terms energy: -276.148160
where:
bonds (distance) C4'-P energy: -45.012
bonds (distance) P-C4' energy: -56.212
flat angles C4'-P-C4' energy: -56.577
flat angles P-C4'-P energy: -44.571
tors. eta vs tors. theta energy: -73.776
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -893.022815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.022815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.595868 (E_RNA)
where:
Base-Base interactions energy: -624.126
where: short stacking energy: -261.442
Base-Backbone interact. energy: -0.741
local terms energy: -268.729382
where:
bonds (distance) C4'-P energy: -51.742
bonds (distance) P-C4' energy: -56.246
flat angles C4'-P-C4' energy: -52.963
flat angles P-C4'-P energy: -30.142
tors. eta vs tors. theta energy: -77.637
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -862.826999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.826999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.484203 (E_RNA)
where:
Base-Base interactions energy: -618.593
where: short stacking energy: -257.938
Base-Backbone interact. energy: -0.335
local terms energy: -244.555561
where:
bonds (distance) C4'-P energy: -36.767
bonds (distance) P-C4' energy: -51.388
flat angles C4'-P-C4' energy: -51.121
flat angles P-C4'-P energy: -37.401
tors. eta vs tors. theta energy: -67.878
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: 3
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -869.830385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.830385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.218650 (E_RNA)
where:
Base-Base interactions energy: -614.536
where: short stacking energy: -255.906
Base-Backbone interact. energy: -0.879
local terms energy: -254.803598
where:
bonds (distance) C4'-P energy: -47.798
bonds (distance) P-C4' energy: -45.740
flat angles C4'-P-C4' energy: -55.527
flat angles P-C4'-P energy: -35.264
tors. eta vs tors. theta energy: -70.475
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -839.828764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.828764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.572634 (E_RNA)
where:
Base-Base interactions energy: -576.357
where: short stacking energy: -249.600
Base-Backbone interact. energy: 1.490
local terms energy: -265.705070
where:
bonds (distance) C4'-P energy: -50.030
bonds (distance) P-C4' energy: -50.861
flat angles C4'-P-C4' energy: -54.372
flat angles P-C4'-P energy: -42.925
tors. eta vs tors. theta energy: -67.516
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: 6, replica: 1
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -807.351868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.351868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.126809 (E_RNA)
where:
Base-Base interactions energy: -565.997
where: short stacking energy: -221.808
Base-Backbone interact. energy: -1.092
local terms energy: -242.037733
where:
bonds (distance) C4'-P energy: -47.113
bonds (distance) P-C4' energy: -44.765
flat angles C4'-P-C4' energy: -51.030
flat angles P-C4'-P energy: -40.398
tors. eta vs tors. theta energy: -58.731
Dist. restrs. and SS energy: 1.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -778.953556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.953556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.490004 (E_RNA)
where:
Base-Base interactions energy: -553.931
where: short stacking energy: -214.153
Base-Backbone interact. energy: -1.086
local terms energy: -224.473149
where:
bonds (distance) C4'-P energy: -44.973
bonds (distance) P-C4' energy: -42.238
flat angles C4'-P-C4' energy: -58.221
flat angles P-C4'-P energy: -29.944
tors. eta vs tors. theta energy: -49.097
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: 8, replica: 4
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -696.077570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.077570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.667270 (E_RNA)
where:
Base-Base interactions energy: -495.103
where: short stacking energy: -190.776
Base-Backbone interact. energy: -1.009
local terms energy: -200.555369
where:
bonds (distance) C4'-P energy: -42.609
bonds (distance) P-C4' energy: -48.369
flat angles C4'-P-C4' energy: -37.708
flat angles P-C4'-P energy: -27.127
tors. eta vs tors. theta energy: -44.742
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: 9, replica: 9
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -723.390847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.390847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.446395 (E_RNA)
where:
Base-Base interactions energy: -494.034
where: short stacking energy: -206.309
Base-Backbone interact. energy: -1.514
local terms energy: -229.898367
where:
bonds (distance) C4'-P energy: -49.161
bonds (distance) P-C4' energy: -43.622
flat angles C4'-P-C4' energy: -51.794
flat angles P-C4'-P energy: -32.367
tors. eta vs tors. theta energy: -52.954
Dist. restrs. and SS energy: 2.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -667.482053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.482053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.939289 (E_RNA)
where:
Base-Base interactions energy: -457.653
where: short stacking energy: -179.129
Base-Backbone interact. energy: -2.936
local terms energy: -209.350240
where:
bonds (distance) C4'-P energy: -37.573
bonds (distance) P-C4' energy: -43.038
flat angles C4'-P-C4' energy: -45.391
flat angles P-C4'-P energy: -34.331
tors. eta vs tors. theta energy: -49.017
Dist. restrs. and SS energy: 2.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -925.372238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.372238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.054773 (E_RNA)
where:
Base-Base interactions energy: -647.325
where: short stacking energy: -267.104
Base-Backbone interact. energy: -1.110
local terms energy: -277.620107
where:
bonds (distance) C4'-P energy: -48.920
bonds (distance) P-C4' energy: -48.906
flat angles C4'-P-C4' energy: -61.125
flat angles P-C4'-P energy: -38.536
tors. eta vs tors. theta energy: -80.133
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: 2, replica: 8
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -914.581892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.581892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.853727 (E_RNA)
where:
Base-Base interactions energy: -636.538
where: short stacking energy: -280.436
Base-Backbone interact. energy: -2.258
local terms energy: -276.057786
where:
bonds (distance) C4'-P energy: -50.607
bonds (distance) P-C4' energy: -49.365
flat angles C4'-P-C4' energy: -57.640
flat angles P-C4'-P energy: -44.006
tors. eta vs tors. theta energy: -74.440
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -894.593115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.593115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.873899 (E_RNA)
where:
Base-Base interactions energy: -621.819
where: short stacking energy: -255.286
Base-Backbone interact. energy: -0.516
local terms energy: -272.538899
where:
bonds (distance) C4'-P energy: -52.577
bonds (distance) P-C4' energy: -51.722
flat angles C4'-P-C4' energy: -58.536
flat angles P-C4'-P energy: -40.211
tors. eta vs tors. theta energy: -69.494
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: 4, replica: 6
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -868.089685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.089685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.492478 (E_RNA)
where:
Base-Base interactions energy: -605.971
where: short stacking energy: -246.654
Base-Backbone interact. energy: -1.820
local terms energy: -260.701171
where:
bonds (distance) C4'-P energy: -45.519
bonds (distance) P-C4' energy: -50.567
flat angles C4'-P-C4' energy: -58.567
flat angles P-C4'-P energy: -40.810
tors. eta vs tors. theta energy: -65.239
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -838.523075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.523075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.803179 (E_RNA)
where:
Base-Base interactions energy: -592.946
where: short stacking energy: -229.565
Base-Backbone interact. energy: 6.275
local terms energy: -253.131903
where:
bonds (distance) C4'-P energy: -44.654
bonds (distance) P-C4' energy: -49.548
flat angles C4'-P-C4' energy: -55.077
flat angles P-C4'-P energy: -41.731
tors. eta vs tors. theta energy: -62.122
Dist. restrs. and SS energy: 1.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -806.024350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.024350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.819414 (E_RNA)
where:
Base-Base interactions energy: -558.615
where: short stacking energy: -227.552
Base-Backbone interact. energy: -1.582
local terms energy: -246.621689
where:
bonds (distance) C4'-P energy: -42.940
bonds (distance) P-C4' energy: -53.854
flat angles C4'-P-C4' energy: -52.953
flat angles P-C4'-P energy: -35.955
tors. eta vs tors. theta energy: -60.920
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: 7
=====================================
Write number: 288
Temperature: 1.200000
Total energy: -769.809385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.809385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.491752 (E_RNA)
where:
Base-Base interactions energy: -550.789
where: short stacking energy: -209.160
Base-Backbone interact. energy: -1.446
local terms energy: -219.255828
where:
bonds (distance) C4'-P energy: -29.939
bonds (distance) P-C4' energy: -51.752
flat angles C4'-P-C4' energy: -48.016
flat angles P-C4'-P energy: -29.114
tors. eta vs tors. theta energy: -60.436
Dist. restrs. and SS energy: 1.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -707.124256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.124256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.201099 (E_RNA)
where:
Base-Base interactions energy: -507.275
where: short stacking energy: -192.208
Base-Backbone interact. energy: 2.397
local terms energy: -203.322921
where:
bonds (distance) C4'-P energy: -48.359
bonds (distance) P-C4' energy: -31.084
flat angles C4'-P-C4' energy: -45.196
flat angles P-C4'-P energy: -37.778
tors. eta vs tors. theta energy: -40.906
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: 9, replica: 9
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -739.149424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.149424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.278677 (E_RNA)
where:
Base-Base interactions energy: -521.010
where: short stacking energy: -228.678
Base-Backbone interact. energy: 0.202
local terms energy: -222.469875
where:
bonds (distance) C4'-P energy: -32.494
bonds (distance) P-C4' energy: -42.451
flat angles C4'-P-C4' energy: -44.141
flat angles P-C4'-P energy: -37.169
tors. eta vs tors. theta energy: -66.214
Dist. restrs. and SS energy: 4.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -667.685966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.685966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.094730 (E_RNA)
where:
Base-Base interactions energy: -471.098
where: short stacking energy: -181.913
Base-Backbone interact. energy: -0.936
local terms energy: -197.061144
where:
bonds (distance) C4'-P energy: -37.873
bonds (distance) P-C4' energy: -42.646
flat angles C4'-P-C4' energy: -45.010
flat angles P-C4'-P energy: -25.062
tors. eta vs tors. theta energy: -46.470
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: 1, replica: 10
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -919.023146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.023146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.405783 (E_RNA)
where:
Base-Base interactions energy: -647.362
where: short stacking energy: -265.581
Base-Backbone interact. energy: -0.931
local terms energy: -271.112899
where:
bonds (distance) C4'-P energy: -50.123
bonds (distance) P-C4' energy: -51.858
flat angles C4'-P-C4' energy: -55.589
flat angles P-C4'-P energy: -35.133
tors. eta vs tors. theta energy: -78.410
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -895.576571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.576571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.101678 (E_RNA)
where:
Base-Base interactions energy: -621.526
where: short stacking energy: -271.998
Base-Backbone interact. energy: 0.242
local terms energy: -274.818122
where:
bonds (distance) C4'-P energy: -49.736
bonds (distance) P-C4' energy: -53.128
flat angles C4'-P-C4' energy: -50.108
flat angles P-C4'-P energy: -45.333
tors. eta vs tors. theta energy: -76.514
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: 3, replica: 8
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -880.077385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.077385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.413999 (E_RNA)
where:
Base-Base interactions energy: -635.338
where: short stacking energy: -264.158
Base-Backbone interact. energy: -0.222
local terms energy: -244.854060
where:
bonds (distance) C4'-P energy: -41.684
bonds (distance) P-C4' energy: -48.376
flat angles C4'-P-C4' energy: -44.231
flat angles P-C4'-P energy: -38.033
tors. eta vs tors. theta energy: -72.529
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -857.002606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.002606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.631385 (E_RNA)
where:
Base-Base interactions energy: -593.910
where: short stacking energy: -246.631
Base-Backbone interact. energy: -2.040
local terms energy: -263.681480
where:
bonds (distance) C4'-P energy: -47.965
bonds (distance) P-C4' energy: -50.737
flat angles C4'-P-C4' energy: -52.030
flat angles P-C4'-P energy: -43.351
tors. eta vs tors. theta energy: -69.598
Dist. restrs. and SS energy: 2.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -816.254551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.254551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.305285 (E_RNA)
where:
Base-Base interactions energy: -565.877
where: short stacking energy: -245.913
Base-Backbone interact. energy: -0.951
local terms energy: -250.477469
where:
bonds (distance) C4'-P energy: -51.108
bonds (distance) P-C4' energy: -44.256
flat angles C4'-P-C4' energy: -56.314
flat angles P-C4'-P energy: -33.746
tors. eta vs tors. theta energy: -65.052
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: 6, replica: 7
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -803.058159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.058159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.130156 (E_RNA)
where:
Base-Base interactions energy: -561.420
where: short stacking energy: -238.664
Base-Backbone interact. energy: -0.473
local terms energy: -245.237429
where:
bonds (distance) C4'-P energy: -36.464
bonds (distance) P-C4' energy: -45.931
flat angles C4'-P-C4' energy: -50.014
flat angles P-C4'-P energy: -41.384
tors. eta vs tors. theta energy: -71.444
Dist. restrs. and SS energy: 4.072 (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: 1
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -791.281768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.281768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.288549 (E_RNA)
where:
Base-Base interactions energy: -554.730
where: short stacking energy: -232.509
Base-Backbone interact. energy: -0.608
local terms energy: -236.950659
where:
bonds (distance) C4'-P energy: -40.751
bonds (distance) P-C4' energy: -45.524
flat angles C4'-P-C4' energy: -56.883
flat angles P-C4'-P energy: -29.850
tors. eta vs tors. theta energy: -63.942
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: 8, replica: 9
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -671.736344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.736344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.262407 (E_RNA)
where:
Base-Base interactions energy: -460.256
where: short stacking energy: -186.112
Base-Backbone interact. energy: -0.593
local terms energy: -214.413508
where:
bonds (distance) C4'-P energy: -35.795
bonds (distance) P-C4' energy: -50.867
flat angles C4'-P-C4' energy: -49.625
flat angles P-C4'-P energy: -26.356
tors. eta vs tors. theta energy: -51.771
Dist. restrs. and SS energy: 3.526 (S_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: 289
Temperature: 1.300000
Total energy: -690.320928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.320928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.458351 (E_RNA)
where:
Base-Base interactions energy: -479.211
where: short stacking energy: -193.734
Base-Backbone interact. energy: -1.061
local terms energy: -213.186587
where:
bonds (distance) C4'-P energy: -47.640
bonds (distance) P-C4' energy: -46.703
flat angles C4'-P-C4' energy: -50.442
flat angles P-C4'-P energy: -23.132
tors. eta vs tors. theta energy: -45.269
Dist. restrs. and SS energy: 3.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -706.963421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.963421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.099610 (E_RNA)
where:
Base-Base interactions energy: -501.827
where: short stacking energy: -181.937
Base-Backbone interact. energy: -0.652
local terms energy: -205.619700
where:
bonds (distance) C4'-P energy: -37.580
bonds (distance) P-C4' energy: -45.060
flat angles C4'-P-C4' energy: -46.141
flat angles P-C4'-P energy: -24.084
tors. eta vs tors. theta energy: -52.755
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: 1, replica: 10
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -916.432853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.432853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.467554 (E_RNA)
where:
Base-Base interactions energy: -635.641
where: short stacking energy: -267.835
Base-Backbone interact. energy: -1.187
local terms energy: -280.638768
where:
bonds (distance) C4'-P energy: -54.016
bonds (distance) P-C4' energy: -50.760
flat angles C4'-P-C4' energy: -59.506
flat angles P-C4'-P energy: -35.111
tors. eta vs tors. theta energy: -81.246
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: 3
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -910.399340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.399340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.750227 (E_RNA)
where:
Base-Base interactions energy: -637.314
where: short stacking energy: -273.203
Base-Backbone interact. energy: -0.678
local terms energy: -272.757828
where:
bonds (distance) C4'-P energy: -42.994
bonds (distance) P-C4' energy: -55.815
flat angles C4'-P-C4' energy: -62.810
flat angles P-C4'-P energy: -34.924
tors. eta vs tors. theta energy: -76.216
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: 3, replica: 8
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -896.840506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.840506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.320895 (E_RNA)
where:
Base-Base interactions energy: -629.043
where: short stacking energy: -265.739
Base-Backbone interact. energy: -0.471
local terms energy: -267.807351
where:
bonds (distance) C4'-P energy: -43.770
bonds (distance) P-C4' energy: -50.275
flat angles C4'-P-C4' energy: -61.252
flat angles P-C4'-P energy: -36.685
tors. eta vs tors. theta energy: -75.826
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: 2
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -876.820735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.820735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.251618 (E_RNA)
where:
Base-Base interactions energy: -606.999
where: short stacking energy: -243.588
Base-Backbone interact. energy: -1.589
local terms energy: -268.664358
where:
bonds (distance) C4'-P energy: -49.825
bonds (distance) P-C4' energy: -48.709
flat angles C4'-P-C4' energy: -60.567
flat angles P-C4'-P energy: -38.207
tors. eta vs tors. theta energy: -71.356
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: 5, replica: 6
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -834.339856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.339856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.254945 (E_RNA)
where:
Base-Base interactions energy: -587.696
where: short stacking energy: -247.016
Base-Backbone interact. energy: -0.487
local terms energy: -247.071441
where:
bonds (distance) C4'-P energy: -49.283
bonds (distance) P-C4' energy: -50.145
flat angles C4'-P-C4' energy: -49.517
flat angles P-C4'-P energy: -25.958
tors. eta vs tors. theta energy: -72.168
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: 7
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -807.965662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.965662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.738385 (E_RNA)
where:
Base-Base interactions energy: -565.310
where: short stacking energy: -232.659
Base-Backbone interact. energy: -1.782
local terms energy: -241.645882
where:
bonds (distance) C4'-P energy: -42.511
bonds (distance) P-C4' energy: -50.875
flat angles C4'-P-C4' energy: -52.369
flat angles P-C4'-P energy: -31.170
tors. eta vs tors. theta energy: -64.721
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: 7, replica: 1
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -765.965199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.965199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.550961 (E_RNA)
where:
Base-Base interactions energy: -551.609
where: short stacking energy: -231.062
Base-Backbone interact. energy: -0.274
local terms energy: -214.667996
where:
bonds (distance) C4'-P energy: -43.091
bonds (distance) P-C4' energy: -36.437
flat angles C4'-P-C4' energy: -45.916
flat angles P-C4'-P energy: -34.374
tors. eta vs tors. theta energy: -54.851
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -664.399121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.399121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.743970 (E_RNA)
where:
Base-Base interactions energy: -470.666
where: short stacking energy: -195.075
Base-Backbone interact. energy: -0.713
local terms energy: -206.364426
where:
bonds (distance) C4'-P energy: -39.765
bonds (distance) P-C4' energy: -38.975
flat angles C4'-P-C4' energy: -43.802
flat angles P-C4'-P energy: -37.427
tors. eta vs tors. theta energy: -46.396
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: 9, replica: 5
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -749.364660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.364660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.966158 (E_RNA)
where:
Base-Base interactions energy: -534.453
where: short stacking energy: -218.293
Base-Backbone interact. energy: -1.915
local terms energy: -213.598522
where:
bonds (distance) C4'-P energy: -33.945
bonds (distance) P-C4' energy: -37.177
flat angles C4'-P-C4' energy: -43.264
flat angles P-C4'-P energy: -39.506
tors. eta vs tors. theta energy: -59.707
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -656.867371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.867371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.812849 (E_RNA)
where:
Base-Base interactions energy: -468.701
where: short stacking energy: -182.646
Base-Backbone interact. energy: 3.106
local terms energy: -192.217583
where:
bonds (distance) C4'-P energy: -31.080
bonds (distance) P-C4' energy: -44.322
flat angles C4'-P-C4' energy: -38.547
flat angles P-C4'-P energy: -34.724
tors. eta vs tors. theta energy: -43.544
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: 1, replica: 10
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -919.923883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.923883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.854177 (E_RNA)
where:
Base-Base interactions energy: -631.501
where: short stacking energy: -256.874
Base-Backbone interact. energy: -2.358
local terms energy: -286.995585
where:
bonds (distance) C4'-P energy: -51.681
bonds (distance) P-C4' energy: -53.012
flat angles C4'-P-C4' energy: -59.082
flat angles P-C4'-P energy: -45.592
tors. eta vs tors. theta energy: -77.630
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: 2, replica: 3
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -897.329339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.329339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.448322 (E_RNA)
where:
Base-Base interactions energy: -627.262
where: short stacking energy: -262.685
Base-Backbone interact. energy: -0.756
local terms energy: -270.431043
where:
bonds (distance) C4'-P energy: -48.844
bonds (distance) P-C4' energy: -48.834
flat angles C4'-P-C4' energy: -61.546
flat angles P-C4'-P energy: -30.050
tors. eta vs tors. theta energy: -81.157
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: 3, replica: 8
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -881.997217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.997217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.811033 (E_RNA)
where:
Base-Base interactions energy: -620.911
where: short stacking energy: -246.812
Base-Backbone interact. energy: -1.007
local terms energy: -260.892613
where:
bonds (distance) C4'-P energy: -51.732
bonds (distance) P-C4' energy: -46.232
flat angles C4'-P-C4' energy: -56.514
flat angles P-C4'-P energy: -31.884
tors. eta vs tors. theta energy: -74.530
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: 4, replica: 6
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -850.607547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.607547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.307388 (E_RNA)
where:
Base-Base interactions energy: -595.031
where: short stacking energy: -246.499
Base-Backbone interact. energy: -0.496
local terms energy: -255.781050
where:
bonds (distance) C4'-P energy: -47.150
bonds (distance) P-C4' energy: -46.426
flat angles C4'-P-C4' energy: -55.672
flat angles P-C4'-P energy: -44.309
tors. eta vs tors. theta energy: -62.224
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -844.301746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.301746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.303871 (E_RNA)
where:
Base-Base interactions energy: -598.233
where: short stacking energy: -238.552
Base-Backbone interact. energy: -0.434
local terms energy: -246.637393
where:
bonds (distance) C4'-P energy: -38.884
bonds (distance) P-C4' energy: -50.628
flat angles C4'-P-C4' energy: -53.633
flat angles P-C4'-P energy: -38.268
tors. eta vs tors. theta energy: -65.224
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: 6, replica: 7
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -810.236352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.236352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.189267 (E_RNA)
where:
Base-Base interactions energy: -569.062
where: short stacking energy: -229.578
Base-Backbone interact. energy: 0.573
local terms energy: -243.699775
where:
bonds (distance) C4'-P energy: -45.029
bonds (distance) P-C4' energy: -46.328
flat angles C4'-P-C4' energy: -52.844
flat angles P-C4'-P energy: -35.964
tors. eta vs tors. theta energy: -63.535
Dist. restrs. and SS energy: 1.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -756.531718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.531718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.952301 (E_RNA)
where:
Base-Base interactions energy: -536.538
where: short stacking energy: -209.190
Base-Backbone interact. energy: -1.040
local terms energy: -220.374501
where:
bonds (distance) C4'-P energy: -38.143
bonds (distance) P-C4' energy: -43.356
flat angles C4'-P-C4' energy: -54.672
flat angles P-C4'-P energy: -18.458
tors. eta vs tors. theta energy: -65.745
Dist. restrs. and SS energy: 1.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -741.500631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.500631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.876983 (E_RNA)
where:
Base-Base interactions energy: -542.294
where: short stacking energy: -214.853
Base-Backbone interact. energy: 3.098
local terms energy: -202.681073
where:
bonds (distance) C4'-P energy: -31.742
bonds (distance) P-C4' energy: -29.904
flat angles C4'-P-C4' energy: -44.438
flat angles P-C4'-P energy: -36.807
tors. eta vs tors. theta energy: -59.790
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: 9, replica: 9
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -667.676204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.676204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.790233 (E_RNA)
where:
Base-Base interactions energy: -470.972
where: short stacking energy: -195.530
Base-Backbone interact. energy: 0.879
local terms energy: -205.697324
where:
bonds (distance) C4'-P energy: -53.275
bonds (distance) P-C4' energy: -48.104
flat angles C4'-P-C4' energy: -43.007
flat angles P-C4'-P energy: -18.246
tors. eta vs tors. theta energy: -43.066
Dist. restrs. and SS energy: 8.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -691.228839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.228839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.076642 (E_RNA)
where:
Base-Base interactions energy: -493.920
where: short stacking energy: -198.603
Base-Backbone interact. energy: -1.069
local terms energy: -198.087373
where:
bonds (distance) C4'-P energy: -34.210
bonds (distance) P-C4' energy: -35.725
flat angles C4'-P-C4' energy: -49.075
flat angles P-C4'-P energy: -20.748
tors. eta vs tors. theta energy: -58.330
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: 1, replica: 10
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -931.356527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.356527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.768550 (E_RNA)
where:
Base-Base interactions energy: -645.917
where: short stacking energy: -265.911
Base-Backbone interact. energy: -1.331
local terms energy: -284.520942
where:
bonds (distance) C4'-P energy: -49.636
bonds (distance) P-C4' energy: -59.633
flat angles C4'-P-C4' energy: -60.122
flat angles P-C4'-P energy: -39.899
tors. eta vs tors. theta energy: -75.231
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -900.034669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.034669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.509849 (E_RNA)
where:
Base-Base interactions energy: -639.814
where: short stacking energy: -278.088
Base-Backbone interact. energy: -1.017
local terms energy: -262.678756
where:
bonds (distance) C4'-P energy: -41.854
bonds (distance) P-C4' energy: -55.998
flat angles C4'-P-C4' energy: -60.413
flat angles P-C4'-P energy: -32.866
tors. eta vs tors. theta energy: -71.548
Dist. restrs. and SS energy: 3.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -903.709411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.709411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.085055 (E_RNA)
where:
Base-Base interactions energy: -642.205
where: short stacking energy: -259.016
Base-Backbone interact. energy: -0.539
local terms energy: -261.340325
where:
bonds (distance) C4'-P energy: -46.696
bonds (distance) P-C4' energy: -53.778
flat angles C4'-P-C4' energy: -47.200
flat angles P-C4'-P energy: -39.938
tors. eta vs tors. theta energy: -73.729
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: 6
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -874.221704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.221704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.263233 (E_RNA)
where:
Base-Base interactions energy: -608.833
where: short stacking energy: -246.896
Base-Backbone interact. energy: 0.897
local terms energy: -267.327094
where:
bonds (distance) C4'-P energy: -53.090
bonds (distance) P-C4' energy: -55.567
flat angles C4'-P-C4' energy: -50.992
flat angles P-C4'-P energy: -33.874
tors. eta vs tors. theta energy: -73.804
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: 7
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -833.394160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.394160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.977126 (E_RNA)
where:
Base-Base interactions energy: -588.983
where: short stacking energy: -221.443
Base-Backbone interact. energy: -1.020
local terms energy: -243.973727
where:
bonds (distance) C4'-P energy: -47.874
bonds (distance) P-C4' energy: -46.279
flat angles C4'-P-C4' energy: -51.746
flat angles P-C4'-P energy: -29.939
tors. eta vs tors. theta energy: -68.135
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: 6, replica: 2
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -860.044627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.044627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.605388 (E_RNA)
where:
Base-Base interactions energy: -630.839
where: short stacking energy: -243.853
Base-Backbone interact. energy: -0.226
local terms energy: -229.540050
where:
bonds (distance) C4'-P energy: -37.848
bonds (distance) P-C4' energy: -40.959
flat angles C4'-P-C4' energy: -48.889
flat angles P-C4'-P energy: -36.143
tors. eta vs tors. theta energy: -65.701
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: 7, replica: 1
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -771.170096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.170096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.116733 (E_RNA)
where:
Base-Base interactions energy: -536.531
where: short stacking energy: -213.285
Base-Backbone interact. energy: 0.106
local terms energy: -235.691520
where:
bonds (distance) C4'-P energy: -49.529
bonds (distance) P-C4' energy: -46.536
flat angles C4'-P-C4' energy: -52.935
flat angles P-C4'-P energy: -34.434
tors. eta vs tors. theta energy: -52.258
Dist. restrs. and SS energy: 0.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -760.383420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.383420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.041613 (E_RNA)
where:
Base-Base interactions energy: -543.902
where: short stacking energy: -214.597
Base-Backbone interact. energy: 3.184
local terms energy: -223.323290
where:
bonds (distance) C4'-P energy: -48.356
bonds (distance) P-C4' energy: -42.558
flat angles C4'-P-C4' energy: -43.086
flat angles P-C4'-P energy: -33.034
tors. eta vs tors. theta energy: -56.288
Dist. restrs. and SS energy: 3.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -701.376146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.376146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.062940 (E_RNA)
where:
Base-Base interactions energy: -497.975
where: short stacking energy: -195.891
Base-Backbone interact. energy: -0.467
local terms energy: -203.621162
where:
bonds (distance) C4'-P energy: -39.022
bonds (distance) P-C4' energy: -36.108
flat angles C4'-P-C4' energy: -44.327
flat angles P-C4'-P energy: -36.568
tors. eta vs tors. theta energy: -47.596
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: 10, replica: 9
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -622.172219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.172219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.360359 (E_RNA)
where:
Base-Base interactions energy: -436.705
where: short stacking energy: -185.597
Base-Backbone interact. energy: 1.812
local terms energy: -203.466680
where:
bonds (distance) C4'-P energy: -39.366
bonds (distance) P-C4' energy: -41.833
flat angles C4'-P-C4' energy: -49.057
flat angles P-C4'-P energy: -33.555
tors. eta vs tors. theta energy: -39.656
Dist. restrs. and SS energy: 16.188 (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: 10
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -939.521727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.521727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.391694 (E_RNA)
where:
Base-Base interactions energy: -648.098
where: short stacking energy: -298.058
Base-Backbone interact. energy: 0.397
local terms energy: -292.691088
where:
bonds (distance) C4'-P energy: -60.468
bonds (distance) P-C4' energy: -51.733
flat angles C4'-P-C4' energy: -58.895
flat angles P-C4'-P energy: -40.849
tors. eta vs tors. theta energy: -80.747
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: 2, replica: 3
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -908.475637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.475637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.382296 (E_RNA)
where:
Base-Base interactions energy: -639.061
where: short stacking energy: -269.936
Base-Backbone interact. energy: -1.030
local terms energy: -269.290415
where:
bonds (distance) C4'-P energy: -48.216
bonds (distance) P-C4' energy: -46.267
flat angles C4'-P-C4' energy: -60.288
flat angles P-C4'-P energy: -37.790
tors. eta vs tors. theta energy: -76.729
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: 3, replica: 8
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -891.635406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.635406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.158397 (E_RNA)
where:
Base-Base interactions energy: -637.353
where: short stacking energy: -264.966
Base-Backbone interact. energy: -0.301
local terms energy: -254.504881
where:
bonds (distance) C4'-P energy: -44.440
bonds (distance) P-C4' energy: -44.321
flat angles C4'-P-C4' energy: -53.297
flat angles P-C4'-P energy: -29.601
tors. eta vs tors. theta energy: -82.846
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: 4, replica: 6
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -873.508537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.508537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.842481 (E_RNA)
where:
Base-Base interactions energy: -618.649
where: short stacking energy: -261.009
Base-Backbone interact. energy: -0.796
local terms energy: -254.397955
where:
bonds (distance) C4'-P energy: -42.827
bonds (distance) P-C4' energy: -49.611
flat angles C4'-P-C4' energy: -51.149
flat angles P-C4'-P energy: -38.786
tors. eta vs tors. theta energy: -72.024
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -834.237587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.237587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.095818 (E_RNA)
where:
Base-Base interactions energy: -604.178
where: short stacking energy: -239.758
Base-Backbone interact. energy: -0.788
local terms energy: -230.130068
where:
bonds (distance) C4'-P energy: -37.595
bonds (distance) P-C4' energy: -45.938
flat angles C4'-P-C4' energy: -51.168
flat angles P-C4'-P energy: -27.167
tors. eta vs tors. theta energy: -68.261
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: 6, replica: 2
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -828.605855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.605855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.538647 (E_RNA)
where:
Base-Base interactions energy: -595.011
where: short stacking energy: -244.962
Base-Backbone interact. energy: -1.026
local terms energy: -233.501153
where:
bonds (distance) C4'-P energy: -29.690
bonds (distance) P-C4' energy: -50.905
flat angles C4'-P-C4' energy: -49.460
flat angles P-C4'-P energy: -31.529
tors. eta vs tors. theta energy: -71.917
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: 7, replica: 1
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -778.631905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.631905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.204653 (E_RNA)
where:
Base-Base interactions energy: -552.615
where: short stacking energy: -215.624
Base-Backbone interact. energy: 0.584
local terms energy: -227.173660
where:
bonds (distance) C4'-P energy: -40.884
bonds (distance) P-C4' energy: -44.370
flat angles C4'-P-C4' energy: -54.156
flat angles P-C4'-P energy: -32.590
tors. eta vs tors. theta energy: -55.174
Dist. restrs. and SS energy: 0.573 (S_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: 293
Temperature: 1.250000
Total energy: -735.598049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.598049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.246229 (E_RNA)
where:
Base-Base interactions energy: -514.407
where: short stacking energy: -204.075
Base-Backbone interact. energy: -0.385
local terms energy: -223.453683
where:
bonds (distance) C4'-P energy: -43.454
bonds (distance) P-C4' energy: -43.091
flat angles C4'-P-C4' energy: -47.012
flat angles P-C4'-P energy: -31.698
tors. eta vs tors. theta energy: -58.199
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: 4
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -668.673536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.673536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.607182 (E_RNA)
where:
Base-Base interactions energy: -468.140
where: short stacking energy: -197.803
Base-Backbone interact. energy: -0.974
local terms energy: -203.493145
where:
bonds (distance) C4'-P energy: -38.725
bonds (distance) P-C4' energy: -41.216
flat angles C4'-P-C4' energy: -50.060
flat angles P-C4'-P energy: -21.812
tors. eta vs tors. theta energy: -51.680
Dist. restrs. and SS energy: 3.934 (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: 9
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -628.785346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.785346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.354407 (E_RNA)
where:
Base-Base interactions energy: -429.807
where: short stacking energy: -161.594
Base-Backbone interact. energy: 0.508
local terms energy: -211.055959
where:
bonds (distance) C4'-P energy: -55.652
bonds (distance) P-C4' energy: -53.409
flat angles C4'-P-C4' energy: -38.480
flat angles P-C4'-P energy: -25.875
tors. eta vs tors. theta energy: -37.641
Dist. restrs. and SS energy: 11.569 (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: 3
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -936.866975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.866975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.543777 (E_RNA)
where:
Base-Base interactions energy: -651.883
where: short stacking energy: -280.057
Base-Backbone interact. energy: 0.531
local terms energy: -286.192015
where:
bonds (distance) C4'-P energy: -46.658
bonds (distance) P-C4' energy: -57.081
flat angles C4'-P-C4' energy: -57.527
flat angles P-C4'-P energy: -46.034
tors. eta vs tors. theta energy: -78.892
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: 2, replica: 10
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -898.367915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.367915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.121189 (E_RNA)
where:
Base-Base interactions energy: -631.920
where: short stacking energy: -259.074
Base-Backbone interact. energy: -2.469
local terms energy: -264.732547
where:
bonds (distance) C4'-P energy: -46.953
bonds (distance) P-C4' energy: -50.193
flat angles C4'-P-C4' energy: -46.929
flat angles P-C4'-P energy: -47.014
tors. eta vs tors. theta energy: -73.644
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: 3, replica: 8
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -886.753041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.753041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.358206 (E_RNA)
where:
Base-Base interactions energy: -617.097
where: short stacking energy: -249.873
Base-Backbone interact. energy: -0.567
local terms energy: -269.693795
where:
bonds (distance) C4'-P energy: -47.311
bonds (distance) P-C4' energy: -51.841
flat angles C4'-P-C4' energy: -52.822
flat angles P-C4'-P energy: -41.070
tors. eta vs tors. theta energy: -76.650
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: 4, replica: 6
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -864.883134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.883134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.040006 (E_RNA)
where:
Base-Base interactions energy: -607.646
where: short stacking energy: -257.129
Base-Backbone interact. energy: -0.247
local terms energy: -258.146453
where:
bonds (distance) C4'-P energy: -47.064
bonds (distance) P-C4' energy: -50.673
flat angles C4'-P-C4' energy: -49.336
flat angles P-C4'-P energy: -41.328
tors. eta vs tors. theta energy: -69.746
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: 5, replica: 7
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -837.397682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.397682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.043476 (E_RNA)
where:
Base-Base interactions energy: -589.985
where: short stacking energy: -241.762
Base-Backbone interact. energy: -1.657
local terms energy: -246.401479
where:
bonds (distance) C4'-P energy: -41.451
bonds (distance) P-C4' energy: -53.582
flat angles C4'-P-C4' energy: -47.889
flat angles P-C4'-P energy: -40.848
tors. eta vs tors. theta energy: -62.631
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: 2
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -837.429377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.429377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.542821 (E_RNA)
where:
Base-Base interactions energy: -589.824
where: short stacking energy: -242.085
Base-Backbone interact. energy: 0.959
local terms energy: -249.677940
where:
bonds (distance) C4'-P energy: -39.471
bonds (distance) P-C4' energy: -51.300
flat angles C4'-P-C4' energy: -48.287
flat angles P-C4'-P energy: -38.268
tors. eta vs tors. theta energy: -72.351
Dist. restrs. and SS energy: 1.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -767.668417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.668417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.566502 (E_RNA)
where:
Base-Base interactions energy: -532.816
where: short stacking energy: -204.852
Base-Backbone interact. energy: 1.429
local terms energy: -238.179059
where:
bonds (distance) C4'-P energy: -50.167
bonds (distance) P-C4' energy: -46.523
flat angles C4'-P-C4' energy: -50.636
flat angles P-C4'-P energy: -37.532
tors. eta vs tors. theta energy: -53.321
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: 8, replica: 5
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -738.261828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.261828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.394773 (E_RNA)
where:
Base-Base interactions energy: -511.111
where: short stacking energy: -201.808
Base-Backbone interact. energy: -0.034
local terms energy: -231.250386
where:
bonds (distance) C4'-P energy: -38.951
bonds (distance) P-C4' energy: -48.544
flat angles C4'-P-C4' energy: -55.733
flat angles P-C4'-P energy: -33.158
tors. eta vs tors. theta energy: -54.864
Dist. restrs. and SS energy: 4.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -669.699749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.699749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.817798 (E_RNA)
where:
Base-Base interactions energy: -480.105
where: short stacking energy: -191.332
Base-Backbone interact. energy: -1.284
local terms energy: -191.429511
where:
bonds (distance) C4'-P energy: -42.741
bonds (distance) P-C4' energy: -37.464
flat angles C4'-P-C4' energy: -32.872
flat angles P-C4'-P energy: -27.105
tors. eta vs tors. theta energy: -51.248
Dist. restrs. and SS energy: 3.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -698.927682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.927682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.505276 (E_RNA)
where:
Base-Base interactions energy: -500.827
where: short stacking energy: -206.324
Base-Backbone interact. energy: -0.304
local terms energy: -203.374786
where:
bonds (distance) C4'-P energy: -22.490
bonds (distance) P-C4' energy: -48.873
flat angles C4'-P-C4' energy: -50.663
flat angles P-C4'-P energy: -21.362
tors. eta vs tors. theta energy: -59.987
Dist. restrs. and SS energy: 5.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -939.285606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.285606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.967442 (E_RNA)
where:
Base-Base interactions energy: -661.853
where: short stacking energy: -273.678
Base-Backbone interact. energy: -0.014
local terms energy: -279.100599
where:
bonds (distance) C4'-P energy: -51.155
bonds (distance) P-C4' energy: -54.427
flat angles C4'-P-C4' energy: -64.761
flat angles P-C4'-P energy: -31.664
tors. eta vs tors. theta energy: -77.093
Dist. restrs. and SS energy: 1.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -910.380078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.380078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.205434 (E_RNA)
where:
Base-Base interactions energy: -642.784
where: short stacking energy: -270.744
Base-Backbone interact. energy: -0.387
local terms energy: -268.034118
where:
bonds (distance) C4'-P energy: -50.184
bonds (distance) P-C4' energy: -42.294
flat angles C4'-P-C4' energy: -60.173
flat angles P-C4'-P energy: -39.075
tors. eta vs tors. theta energy: -76.309
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: 3, replica: 8
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -892.603141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.603141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.378896 (E_RNA)
where:
Base-Base interactions energy: -621.831
where: short stacking energy: -263.321
Base-Backbone interact. energy: -0.643
local terms energy: -270.905781
where:
bonds (distance) C4'-P energy: -54.406
bonds (distance) P-C4' energy: -47.873
flat angles C4'-P-C4' energy: -60.756
flat angles P-C4'-P energy: -33.791
tors. eta vs tors. theta energy: -74.079
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -877.328489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.328489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.970194 (E_RNA)
where:
Base-Base interactions energy: -619.889
where: short stacking energy: -251.042
Base-Backbone interact. energy: -0.114
local terms energy: -257.967243
where:
bonds (distance) C4'-P energy: -42.206
bonds (distance) P-C4' energy: -54.082
flat angles C4'-P-C4' energy: -57.685
flat angles P-C4'-P energy: -35.081
tors. eta vs tors. theta energy: -68.914
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -824.025101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.025101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.270421 (E_RNA)
where:
Base-Base interactions energy: -581.376
where: short stacking energy: -239.446
Base-Backbone interact. energy: -0.370
local terms energy: -243.523761
where:
bonds (distance) C4'-P energy: -41.961
bonds (distance) P-C4' energy: -48.155
flat angles C4'-P-C4' energy: -51.040
flat angles P-C4'-P energy: -34.013
tors. eta vs tors. theta energy: -68.355
Dist. restrs. and SS energy: 1.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -809.325586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.325586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.488186 (E_RNA)
where:
Base-Base interactions energy: -575.381
where: short stacking energy: -219.987
Base-Backbone interact. energy: -0.507
local terms energy: -234.600730
where:
bonds (distance) C4'-P energy: -44.120
bonds (distance) P-C4' energy: -41.382
flat angles C4'-P-C4' energy: -50.566
flat angles P-C4'-P energy: -34.198
tors. eta vs tors. theta energy: -64.334
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: 1
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -760.299070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.299070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.765822 (E_RNA)
where:
Base-Base interactions energy: -525.074
where: short stacking energy: -214.726
Base-Backbone interact. energy: -1.945
local terms energy: -233.746310
where:
bonds (distance) C4'-P energy: -49.534
bonds (distance) P-C4' energy: -47.326
flat angles C4'-P-C4' energy: -48.765
flat angles P-C4'-P energy: -30.154
tors. eta vs tors. theta energy: -57.967
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: 8, replica: 5
=====================================
Write number: 295
Temperature: 1.250000
Total energy: -748.718399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.718399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.934422 (E_RNA)
where:
Base-Base interactions energy: -508.599
where: short stacking energy: -204.927
Base-Backbone interact. energy: -0.875
local terms energy: -246.460895
where:
bonds (distance) C4'-P energy: -41.044
bonds (distance) P-C4' energy: -49.921
flat angles C4'-P-C4' energy: -55.568
flat angles P-C4'-P energy: -39.703
tors. eta vs tors. theta energy: -60.224
Dist. restrs. and SS energy: 7.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -662.593146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.593146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.055646 (E_RNA)
where:
Base-Base interactions energy: -485.028
where: short stacking energy: -190.578
Base-Backbone interact. energy: -1.479
local terms energy: -180.548806
where:
bonds (distance) C4'-P energy: -27.088
bonds (distance) P-C4' energy: -39.315
flat angles C4'-P-C4' energy: -34.297
flat angles P-C4'-P energy: -30.369
tors. eta vs tors. theta energy: -49.480
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: 10, replica: 9
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -699.445591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.445591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.689608 (E_RNA)
where:
Base-Base interactions energy: -513.546
where: short stacking energy: -214.509
Base-Backbone interact. energy: -0.473
local terms energy: -189.670298
where:
bonds (distance) C4'-P energy: -36.887
bonds (distance) P-C4' energy: -36.713
flat angles C4'-P-C4' energy: -37.501
flat angles P-C4'-P energy: -16.307
tors. eta vs tors. theta energy: -62.262
Dist. restrs. and SS energy: 4.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -915.888567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.888567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.888568 (E_RNA)
where:
Base-Base interactions energy: -646.118
where: short stacking energy: -274.915
Base-Backbone interact. energy: 0.667
local terms energy: -271.437239
where:
bonds (distance) C4'-P energy: -48.507
bonds (distance) P-C4' energy: -48.944
flat angles C4'-P-C4' energy: -58.746
flat angles P-C4'-P energy: -33.499
tors. eta vs tors. theta energy: -81.740
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: 10
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -896.850728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.850728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.753338 (E_RNA)
where:
Base-Base interactions energy: -642.277
where: short stacking energy: -264.227
Base-Backbone interact. energy: -0.483
local terms energy: -254.993565
where:
bonds (distance) C4'-P energy: -43.564
bonds (distance) P-C4' energy: -49.237
flat angles C4'-P-C4' energy: -45.579
flat angles P-C4'-P energy: -35.609
tors. eta vs tors. theta energy: -81.004
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: 3, replica: 8
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -905.970915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.970915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.083828 (E_RNA)
where:
Base-Base interactions energy: -637.748
where: short stacking energy: -275.568
Base-Backbone interact. energy: -0.271
local terms energy: -268.064967
where:
bonds (distance) C4'-P energy: -49.363
bonds (distance) P-C4' energy: -46.952
flat angles C4'-P-C4' energy: -50.903
flat angles P-C4'-P energy: -39.618
tors. eta vs tors. theta energy: -81.229
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -861.504646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.504646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.832059 (E_RNA)
where:
Base-Base interactions energy: -619.382
where: short stacking energy: -261.313
Base-Backbone interact. energy: -0.686
local terms energy: -241.764284
where:
bonds (distance) C4'-P energy: -39.814
bonds (distance) P-C4' energy: -41.894
flat angles C4'-P-C4' energy: -49.184
flat angles P-C4'-P energy: -37.419
tors. eta vs tors. theta energy: -73.454
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: 5, replica: 2
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -839.866108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.866108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.676239 (E_RNA)
where:
Base-Base interactions energy: -598.758
where: short stacking energy: -234.606
Base-Backbone interact. energy: 0.307
local terms energy: -242.225052
where:
bonds (distance) C4'-P energy: -47.366
bonds (distance) P-C4' energy: -48.946
flat angles C4'-P-C4' energy: -54.601
flat angles P-C4'-P energy: -29.474
tors. eta vs tors. theta energy: -61.839
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: 6, replica: 7
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -824.648302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.648302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.885258 (E_RNA)
where:
Base-Base interactions energy: -567.390
where: short stacking energy: -234.864
Base-Backbone interact. energy: -0.485
local terms energy: -258.010144
where:
bonds (distance) C4'-P energy: -54.534
bonds (distance) P-C4' energy: -47.046
flat angles C4'-P-C4' energy: -49.588
flat angles P-C4'-P energy: -37.386
tors. eta vs tors. theta energy: -69.455
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: 7, replica: 1
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -782.967175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.967175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.012665 (E_RNA)
where:
Base-Base interactions energy: -544.518
where: short stacking energy: -229.715
Base-Backbone interact. energy: -1.417
local terms energy: -238.077381
where:
bonds (distance) C4'-P energy: -46.865
bonds (distance) P-C4' energy: -39.533
flat angles C4'-P-C4' energy: -55.907
flat angles P-C4'-P energy: -32.678
tors. eta vs tors. theta energy: -63.094
Dist. restrs. and SS energy: 1.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -763.588191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.588191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.414404 (E_RNA)
where:
Base-Base interactions energy: -543.922
where: short stacking energy: -218.132
Base-Backbone interact. energy: 0.363
local terms energy: -227.855684
where:
bonds (distance) C4'-P energy: -29.001
bonds (distance) P-C4' energy: -41.906
flat angles C4'-P-C4' energy: -53.218
flat angles P-C4'-P energy: -33.981
tors. eta vs tors. theta energy: -69.750
Dist. restrs. and SS energy: 7.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -702.703924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.703924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.051728 (E_RNA)
where:
Base-Base interactions energy: -487.007
where: short stacking energy: -191.684
Base-Backbone interact. energy: -1.231
local terms energy: -215.813189
where:
bonds (distance) C4'-P energy: -37.901
bonds (distance) P-C4' energy: -45.005
flat angles C4'-P-C4' energy: -47.216
flat angles P-C4'-P energy: -33.233
tors. eta vs tors. theta energy: -52.458
Dist. restrs. and SS energy: 1.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -645.766632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.766632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.018144 (E_RNA)
where:
Base-Base interactions energy: -464.597
where: short stacking energy: -180.987
Base-Backbone interact. energy: -1.046
local terms energy: -187.374838
where:
bonds (distance) C4'-P energy: -40.346
bonds (distance) P-C4' energy: -36.552
flat angles C4'-P-C4' energy: -35.771
flat angles P-C4'-P energy: -28.380
tors. eta vs tors. theta energy: -46.326
Dist. restrs. and SS energy: 7.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -921.299867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.299867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.525277 (E_RNA)
where:
Base-Base interactions energy: -646.163
where: short stacking energy: -275.201
Base-Backbone interact. energy: 0.047
local terms energy: -275.408904
where:
bonds (distance) C4'-P energy: -51.920
bonds (distance) P-C4' energy: -57.778
flat angles C4'-P-C4' energy: -51.636
flat angles P-C4'-P energy: -37.271
tors. eta vs tors. theta energy: -76.804
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: 8
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -905.996606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.996606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.789272 (E_RNA)
where:
Base-Base interactions energy: -628.682
where: short stacking energy: -269.505
Base-Backbone interact. energy: -0.754
local terms energy: -277.353039
where:
bonds (distance) C4'-P energy: -52.246
bonds (distance) P-C4' energy: -54.607
flat angles C4'-P-C4' energy: -54.244
flat angles P-C4'-P energy: -41.432
tors. eta vs tors. theta energy: -74.824
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: 10
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -886.377657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.377657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.041629 (E_RNA)
where:
Base-Base interactions energy: -613.922
where: short stacking energy: -249.057
Base-Backbone interact. energy: -0.268
local terms energy: -272.851404
where:
bonds (distance) C4'-P energy: -48.935
bonds (distance) P-C4' energy: -47.903
flat angles C4'-P-C4' energy: -58.503
flat angles P-C4'-P energy: -42.214
tors. eta vs tors. theta energy: -75.297
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: 4, replica: 2
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -858.009399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.009399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.865947 (E_RNA)
where:
Base-Base interactions energy: -610.859
where: short stacking energy: -236.607
Base-Backbone interact. energy: 0.289
local terms energy: -248.296458
where:
bonds (distance) C4'-P energy: -37.881
bonds (distance) P-C4' energy: -47.718
flat angles C4'-P-C4' energy: -57.938
flat angles P-C4'-P energy: -36.538
tors. eta vs tors. theta energy: -68.221
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: 5, replica: 6
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -836.217368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.217368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.360571 (E_RNA)
where:
Base-Base interactions energy: -596.573
where: short stacking energy: -246.887
Base-Backbone interact. energy: -0.732
local terms energy: -240.055541
where:
bonds (distance) C4'-P energy: -44.655
bonds (distance) P-C4' energy: -43.368
flat angles C4'-P-C4' energy: -51.704
flat angles P-C4'-P energy: -29.381
tors. eta vs tors. theta energy: -70.949
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: 297
Temperature: 1.150000
Total energy: -811.451431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.451431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.170403 (E_RNA)
where:
Base-Base interactions energy: -571.961
where: short stacking energy: -233.530
Base-Backbone interact. energy: -1.468
local terms energy: -238.741383
where:
bonds (distance) C4'-P energy: -47.194
bonds (distance) P-C4' energy: -40.488
flat angles C4'-P-C4' energy: -53.123
flat angles P-C4'-P energy: -36.574
tors. eta vs tors. theta energy: -61.363
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: 7, replica: 7
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -818.325422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.325422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.649437 (E_RNA)
where:
Base-Base interactions energy: -569.298
where: short stacking energy: -238.713
Base-Backbone interact. energy: 0.211
local terms energy: -250.561882
where:
bonds (distance) C4'-P energy: -43.076
bonds (distance) P-C4' energy: -49.888
flat angles C4'-P-C4' energy: -55.671
flat angles P-C4'-P energy: -33.504
tors. eta vs tors. theta energy: -68.423
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: 8, replica: 5
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -742.336642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.336642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.212910 (E_RNA)
where:
Base-Base interactions energy: -521.643
where: short stacking energy: -226.631
Base-Backbone interact. energy: 0.336
local terms energy: -230.905414
where:
bonds (distance) C4'-P energy: -43.006
bonds (distance) P-C4' energy: -44.957
flat angles C4'-P-C4' energy: -42.286
flat angles P-C4'-P energy: -31.036
tors. eta vs tors. theta energy: -69.621
Dist. restrs. and SS energy: 9.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -693.281273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.281273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.741139 (E_RNA)
where:
Base-Base interactions energy: -492.828
where: short stacking energy: -190.738
Base-Backbone interact. energy: -1.984
local terms energy: -199.929634
where:
bonds (distance) C4'-P energy: -38.032
bonds (distance) P-C4' energy: -36.599
flat angles C4'-P-C4' energy: -49.774
flat angles P-C4'-P energy: -33.003
tors. eta vs tors. theta energy: -42.523
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: 10, replica: 4
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -668.600277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.600277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.872577 (E_RNA)
where:
Base-Base interactions energy: -493.814
where: short stacking energy: -196.059
Base-Backbone interact. energy: 0.116
local terms energy: -182.174403
where:
bonds (distance) C4'-P energy: -32.560
bonds (distance) P-C4' energy: -34.355
flat angles C4'-P-C4' energy: -39.571
flat angles P-C4'-P energy: -37.385
tors. eta vs tors. theta energy: -38.304
Dist. restrs. and SS energy: 7.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -921.626464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.626464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.962987 (E_RNA)
where:
Base-Base interactions energy: -661.909
where: short stacking energy: -255.671
Base-Backbone interact. energy: -1.272
local terms energy: -258.781394
where:
bonds (distance) C4'-P energy: -43.054
bonds (distance) P-C4' energy: -51.797
flat angles C4'-P-C4' energy: -50.691
flat angles P-C4'-P energy: -43.004
tors. eta vs tors. theta energy: -70.234
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -905.984441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.984441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.538013 (E_RNA)
where:
Base-Base interactions energy: -639.733
where: short stacking energy: -257.133
Base-Backbone interact. energy: 1.351
local terms energy: -268.156254
where:
bonds (distance) C4'-P energy: -48.477
bonds (distance) P-C4' energy: -45.764
flat angles C4'-P-C4' energy: -56.205
flat angles P-C4'-P energy: -39.067
tors. eta vs tors. theta energy: -78.643
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: 3, replica: 10
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -882.785322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.785322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.273347 (E_RNA)
where:
Base-Base interactions energy: -614.010
where: short stacking energy: -264.210
Base-Backbone interact. energy: -0.398
local terms energy: -268.864980
where:
bonds (distance) C4'-P energy: -45.425
bonds (distance) P-C4' energy: -54.274
flat angles C4'-P-C4' energy: -56.601
flat angles P-C4'-P energy: -37.789
tors. eta vs tors. theta energy: -74.776
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: 2
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -861.554525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.554525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.103027 (E_RNA)
where:
Base-Base interactions energy: -608.704
where: short stacking energy: -244.624
Base-Backbone interact. energy: -0.923
local terms energy: -252.476399
where:
bonds (distance) C4'-P energy: -49.350
bonds (distance) P-C4' energy: -52.971
flat angles C4'-P-C4' energy: -47.431
flat angles P-C4'-P energy: -35.754
tors. eta vs tors. theta energy: -66.971
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: 5, replica: 1
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -804.634665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.634665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.178110 (E_RNA)
where:
Base-Base interactions energy: -568.826
where: short stacking energy: -236.388
Base-Backbone interact. energy: 0.058
local terms energy: -236.409674
where:
bonds (distance) C4'-P energy: -37.247
bonds (distance) P-C4' energy: -45.175
flat angles C4'-P-C4' energy: -55.393
flat angles P-C4'-P energy: -33.955
tors. eta vs tors. theta energy: -64.640
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 298
Temperature: 1.150000
Total energy: -855.817436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.817436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.997119 (E_RNA)
where:
Base-Base interactions energy: -613.630
where: short stacking energy: -250.290
Base-Backbone interact. energy: -0.668
local terms energy: -243.698952
where:
bonds (distance) C4'-P energy: -41.374
bonds (distance) P-C4' energy: -43.918
flat angles C4'-P-C4' energy: -50.038
flat angles P-C4'-P energy: -31.787
tors. eta vs tors. theta energy: -76.581
Dist. restrs. and SS energy: 2.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -776.273889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.273889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.658082 (E_RNA)
where:
Base-Base interactions energy: -553.117
where: short stacking energy: -218.921
Base-Backbone interact. energy: -1.313
local terms energy: -226.228098
where:
bonds (distance) C4'-P energy: -41.297
bonds (distance) P-C4' energy: -46.505
flat angles C4'-P-C4' energy: -49.140
flat angles P-C4'-P energy: -31.385
tors. eta vs tors. theta energy: -57.901
Dist. restrs. and SS energy: 4.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -703.659795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.659795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.735817 (E_RNA)
where:
Base-Base interactions energy: -501.801
where: short stacking energy: -202.388
Base-Backbone interact. energy: -1.019
local terms energy: -212.915873
where:
bonds (distance) C4'-P energy: -45.042
bonds (distance) P-C4' energy: -35.410
flat angles C4'-P-C4' energy: -48.865
flat angles P-C4'-P energy: -29.745
tors. eta vs tors. theta energy: -53.855
Dist. restrs. and SS energy: 12.076 (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: 4
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -705.787806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.787806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.551667 (E_RNA)
where:
Base-Base interactions energy: -502.045
where: short stacking energy: -204.756
Base-Backbone interact. energy: -0.883
local terms energy: -204.623535
where:
bonds (distance) C4'-P energy: -29.802
bonds (distance) P-C4' energy: -40.195
flat angles C4'-P-C4' energy: -47.120
flat angles P-C4'-P energy: -31.205
tors. eta vs tors. theta energy: -56.301
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: 10, replica: 9
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -674.589163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.589163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.652404 (E_RNA)
where:
Base-Base interactions energy: -461.195
where: short stacking energy: -177.109
Base-Backbone interact. energy: -0.573
local terms energy: -213.884649
where:
bonds (distance) C4'-P energy: -50.637
bonds (distance) P-C4' energy: -45.628
flat angles C4'-P-C4' energy: -41.439
flat angles P-C4'-P energy: -25.411
tors. eta vs tors. theta energy: -50.769
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: 1, replica: 3
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -908.264494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.264494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.843582 (E_RNA)
where:
Base-Base interactions energy: -638.026
where: short stacking energy: -264.649
Base-Backbone interact. energy: -1.031
local terms energy: -269.786425
where:
bonds (distance) C4'-P energy: -43.681
bonds (distance) P-C4' energy: -55.982
flat angles C4'-P-C4' energy: -56.710
flat angles P-C4'-P energy: -43.900
tors. eta vs tors. theta energy: -69.513
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: 8
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -928.734374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.734374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.264063 (E_RNA)
where:
Base-Base interactions energy: -656.710
where: short stacking energy: -266.850
Base-Backbone interact. energy: -1.791
local terms energy: -270.763150
where:
bonds (distance) C4'-P energy: -46.467
bonds (distance) P-C4' energy: -47.950
flat angles C4'-P-C4' energy: -59.375
flat angles P-C4'-P energy: -35.385
tors. eta vs tors. theta energy: -81.588
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: 3, replica: 10
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -890.361823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.361823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.874739 (E_RNA)
where:
Base-Base interactions energy: -626.597
where: short stacking energy: -247.801
Base-Backbone interact. energy: -0.403
local terms energy: -263.873914
where:
bonds (distance) C4'-P energy: -48.299
bonds (distance) P-C4' energy: -46.031
flat angles C4'-P-C4' energy: -57.688
flat angles P-C4'-P energy: -38.042
tors. eta vs tors. theta energy: -73.815
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: 4, replica: 1
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -820.336505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.336505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.643605 (E_RNA)
where:
Base-Base interactions energy: -567.518
where: short stacking energy: -229.429
Base-Backbone interact. energy: -0.725
local terms energy: -252.400889
where:
bonds (distance) C4'-P energy: -53.155
bonds (distance) P-C4' energy: -41.503
flat angles C4'-P-C4' energy: -57.334
flat angles P-C4'-P energy: -35.641
tors. eta vs tors. theta energy: -64.768
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -839.762202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.762202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.355486 (E_RNA)
where:
Base-Base interactions energy: -616.360
where: short stacking energy: -239.008
Base-Backbone interact. energy: -0.601
local terms energy: -223.394351
where:
bonds (distance) C4'-P energy: -40.249
bonds (distance) P-C4' energy: -29.030
flat angles C4'-P-C4' energy: -53.207
flat angles P-C4'-P energy: -31.950
tors. eta vs tors. theta energy: -68.958
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -837.470814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.470814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.966620 (E_RNA)
where:
Base-Base interactions energy: -590.292
where: short stacking energy: -237.650
Base-Backbone interact. energy: -0.314
local terms energy: -247.360470
where:
bonds (distance) C4'-P energy: -37.714
bonds (distance) P-C4' energy: -46.991
flat angles C4'-P-C4' energy: -57.840
flat angles P-C4'-P energy: -34.083
tors. eta vs tors. theta energy: -70.732
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -763.645295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.645295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.208037 (E_RNA)
where:
Base-Base interactions energy: -536.736
where: short stacking energy: -227.414
Base-Backbone interact. energy: 1.050
local terms energy: -229.522127
where:
bonds (distance) C4'-P energy: -50.810
bonds (distance) P-C4' energy: -54.167
flat angles C4'-P-C4' energy: -43.203
flat angles P-C4'-P energy: -25.545
tors. eta vs tors. theta energy: -55.797
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: 8, replica: 4
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -692.823409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.823409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.180116 (E_RNA)
where:
Base-Base interactions energy: -483.402
where: short stacking energy: -184.617
Base-Backbone interact. energy: -1.844
local terms energy: -216.934094
where:
bonds (distance) C4'-P energy: -44.368
bonds (distance) P-C4' energy: -46.646
flat angles C4'-P-C4' energy: -45.968
flat angles P-C4'-P energy: -33.633
tors. eta vs tors. theta energy: -46.319
Dist. restrs. and SS energy: 9.357 (S_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: 299
Temperature: 1.300000
Total energy: -717.018646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.018646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.112741 (E_RNA)
where:
Base-Base interactions energy: -505.888
where: short stacking energy: -222.505
Base-Backbone interact. energy: -0.210
local terms energy: -216.014284
where:
bonds (distance) C4'-P energy: -42.087
bonds (distance) P-C4' energy: -46.623
flat angles C4'-P-C4' energy: -50.532
flat angles P-C4'-P energy: -21.304
tors. eta vs tors. theta energy: -55.468
Dist. restrs. and SS energy: 5.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -660.407455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.407455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.044715 (E_RNA)
where:
Base-Base interactions energy: -477.421
where: short stacking energy: -193.758
Base-Backbone interact. energy: -0.998
local terms energy: -185.625393
where:
bonds (distance) C4'-P energy: -42.043
bonds (distance) P-C4' energy: -33.219
flat angles C4'-P-C4' energy: -41.869
flat angles P-C4'-P energy: -22.165
tors. eta vs tors. theta energy: -46.329
Dist. restrs. and SS energy: 3.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -921.312508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.312508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.409340 (E_RNA)
where:
Base-Base interactions energy: -647.635
where: short stacking energy: -258.984
Base-Backbone interact. energy: -1.715
local terms energy: -274.059735
where:
bonds (distance) C4'-P energy: -50.055
bonds (distance) P-C4' energy: -50.601
flat angles C4'-P-C4' energy: -56.497
flat angles P-C4'-P energy: -40.904
tors. eta vs tors. theta energy: -76.002
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: 2, replica: 3
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -912.922249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.922249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.047687 (E_RNA)
where:
Base-Base interactions energy: -646.861
where: short stacking energy: -264.150
Base-Backbone interact. energy: -0.328
local terms energy: -265.858101
where:
bonds (distance) C4'-P energy: -49.008
bonds (distance) P-C4' energy: -47.442
flat angles C4'-P-C4' energy: -56.621
flat angles P-C4'-P energy: -40.504
tors. eta vs tors. theta energy: -72.283
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -897.752255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.752255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.244482 (E_RNA)
where:
Base-Base interactions energy: -626.047
where: short stacking energy: -252.339
Base-Backbone interact. energy: -1.336
local terms energy: -270.862037
where:
bonds (distance) C4'-P energy: -43.020
bonds (distance) P-C4' energy: -54.879
flat angles C4'-P-C4' energy: -59.954
flat angles P-C4'-P energy: -40.597
tors. eta vs tors. theta energy: -72.412
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: 4, replica: 1
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -827.163314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.163314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.024524 (E_RNA)
where:
Base-Base interactions energy: -569.642
where: short stacking energy: -239.760
Base-Backbone interact. energy: -0.030
local terms energy: -258.352394
where:
bonds (distance) C4'-P energy: -48.698
bonds (distance) P-C4' energy: -51.771
flat angles C4'-P-C4' energy: -59.130
flat angles P-C4'-P energy: -31.356
tors. eta vs tors. theta energy: -67.399
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: 2
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -850.714140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.714140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.290281 (E_RNA)
where:
Base-Base interactions energy: -599.162
where: short stacking energy: -262.396
Base-Backbone interact. energy: -0.222
local terms energy: -251.906799
where:
bonds (distance) C4'-P energy: -44.083
bonds (distance) P-C4' energy: -48.291
flat angles C4'-P-C4' energy: -55.839
flat angles P-C4'-P energy: -33.563
tors. eta vs tors. theta energy: -70.130
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -828.255459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.255459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.128125 (E_RNA)
where:
Base-Base interactions energy: -581.105
where: short stacking energy: -240.373
Base-Backbone interact. energy: -0.051
local terms energy: -247.972839
where:
bonds (distance) C4'-P energy: -37.586
bonds (distance) P-C4' energy: -44.544
flat angles C4'-P-C4' energy: -55.701
flat angles P-C4'-P energy: -37.967
tors. eta vs tors. theta energy: -72.175
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: 7, replica: 7
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -809.081877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.081877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.370046 (E_RNA)
where:
Base-Base interactions energy: -552.389
where: short stacking energy: -226.731
Base-Backbone interact. energy: -1.105
local terms energy: -255.876516
where:
bonds (distance) C4'-P energy: -45.329
bonds (distance) P-C4' energy: -46.584
flat angles C4'-P-C4' energy: -56.794
flat angles P-C4'-P energy: -43.813
tors. eta vs tors. theta energy: -63.356
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: 8, replica: 4
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -706.953725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.953725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.948108 (E_RNA)
where:
Base-Base interactions energy: -502.299
where: short stacking energy: -204.056
Base-Backbone interact. energy: -2.415
local terms energy: -204.234081
where:
bonds (distance) C4'-P energy: -42.443
bonds (distance) P-C4' energy: -36.384
flat angles C4'-P-C4' energy: -41.320
flat angles P-C4'-P energy: -33.438
tors. eta vs tors. theta energy: -50.649
Dist. restrs. and SS energy: 1.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -699.350400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.350400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.801241 (E_RNA)
where:
Base-Base interactions energy: -509.375
where: short stacking energy: -196.631
Base-Backbone interact. energy: -1.125
local terms energy: -192.301407
where:
bonds (distance) C4'-P energy: -30.660
bonds (distance) P-C4' energy: -47.205
flat angles C4'-P-C4' energy: -48.742
flat angles P-C4'-P energy: -22.880
tors. eta vs tors. theta energy: -42.815
Dist. restrs. and SS energy: 3.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -668.799557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.799557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.857399 (E_RNA)
where:
Base-Base interactions energy: -475.347
where: short stacking energy: -203.055
Base-Backbone interact. energy: 1.150
local terms energy: -202.659997
where:
bonds (distance) C4'-P energy: -35.300
bonds (distance) P-C4' energy: -44.755
flat angles C4'-P-C4' energy: -52.573
flat angles P-C4'-P energy: -22.791
tors. eta vs tors. theta energy: -47.241
Dist. restrs. and SS energy: 8.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -914.347355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.347355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.140950 (E_RNA)
where:
Base-Base interactions energy: -637.770
where: short stacking energy: -261.700
Base-Backbone interact. energy: -0.099
local terms energy: -278.272412
where:
bonds (distance) C4'-P energy: -46.779
bonds (distance) P-C4' energy: -52.477
flat angles C4'-P-C4' energy: -58.020
flat angles P-C4'-P energy: -45.923
tors. eta vs tors. theta energy: -75.073
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: 2, replica: 10
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -907.536186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.536186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.088528 (E_RNA)
where:
Base-Base interactions energy: -650.166
where: short stacking energy: -267.095
Base-Backbone interact. energy: -0.960
local terms energy: -256.962558
where:
bonds (distance) C4'-P energy: -43.118
bonds (distance) P-C4' energy: -40.335
flat angles C4'-P-C4' energy: -60.394
flat angles P-C4'-P energy: -36.257
tors. eta vs tors. theta energy: -76.859
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: 3
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -888.579414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.579414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.887663 (E_RNA)
where:
Base-Base interactions energy: -623.056
where: short stacking energy: -252.367
Base-Backbone interact. energy: -0.897
local terms energy: -264.934128
where:
bonds (distance) C4'-P energy: -41.263
bonds (distance) P-C4' energy: -53.068
flat angles C4'-P-C4' energy: -59.007
flat angles P-C4'-P energy: -39.471
tors. eta vs tors. theta energy: -72.126
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -836.703112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.703112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.713023 (E_RNA)
where:
Base-Base interactions energy: -591.721
where: short stacking energy: -243.749
Base-Backbone interact. energy: -1.637
local terms energy: -244.355119
where:
bonds (distance) C4'-P energy: -41.849
bonds (distance) P-C4' energy: -42.486
flat angles C4'-P-C4' energy: -53.628
flat angles P-C4'-P energy: -38.442
tors. eta vs tors. theta energy: -67.951
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: 5, replica: 2
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -825.404953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.404953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.805043 (E_RNA)
where:
Base-Base interactions energy: -573.588
where: short stacking energy: -237.869
Base-Backbone interact. energy: -0.785
local terms energy: -252.432610
where:
bonds (distance) C4'-P energy: -58.660
bonds (distance) P-C4' energy: -48.537
flat angles C4'-P-C4' energy: -49.450
flat angles P-C4'-P energy: -35.641
tors. eta vs tors. theta energy: -60.145
Dist. restrs. and SS energy: 1.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -815.968384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.968384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.344183 (E_RNA)
where:
Base-Base interactions energy: -565.463
where: short stacking energy: -232.329
Base-Backbone interact. energy: -0.449
local terms energy: -251.432112
where:
bonds (distance) C4'-P energy: -50.436
bonds (distance) P-C4' energy: -49.306
flat angles C4'-P-C4' energy: -47.763
flat angles P-C4'-P energy: -34.662
tors. eta vs tors. theta energy: -69.266
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: 7, replica: 7
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -819.982990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.982990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.916423 (E_RNA)
where:
Base-Base interactions energy: -580.297
where: short stacking energy: -237.538
Base-Backbone interact. energy: -1.087
local terms energy: -239.532903
where:
bonds (distance) C4'-P energy: -47.698
bonds (distance) P-C4' energy: -41.588
flat angles C4'-P-C4' energy: -49.850
flat angles P-C4'-P energy: -36.748
tors. eta vs tors. theta energy: -63.650
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: 8, replica: 4
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -729.465290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.465290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.164678 (E_RNA)
where:
Base-Base interactions energy: -522.291
where: short stacking energy: -197.565
Base-Backbone interact. energy: -0.932
local terms energy: -207.941320
where:
bonds (distance) C4'-P energy: -39.922
bonds (distance) P-C4' energy: -44.135
flat angles C4'-P-C4' energy: -46.471
flat angles P-C4'-P energy: -28.787
tors. eta vs tors. theta energy: -48.626
Dist. restrs. and SS energy: 1.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -729.702647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.702647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.769181 (E_RNA)
where:
Base-Base interactions energy: -517.771
where: short stacking energy: -196.314
Base-Backbone interact. energy: -1.219
local terms energy: -214.778740
where:
bonds (distance) C4'-P energy: -45.202
bonds (distance) P-C4' energy: -47.186
flat angles C4'-P-C4' energy: -42.970
flat angles P-C4'-P energy: -26.311
tors. eta vs tors. theta energy: -53.110
Dist. restrs. and SS energy: 4.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -646.705671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.705671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.935086 (E_RNA)
where:
Base-Base interactions energy: -455.622
where: short stacking energy: -180.755
Base-Backbone interact. energy: -0.608
local terms energy: -204.705315
where:
bonds (distance) C4'-P energy: -39.937
bonds (distance) P-C4' energy: -42.836
flat angles C4'-P-C4' energy: -53.818
flat angles P-C4'-P energy: -26.044
tors. eta vs tors. theta energy: -42.070
Dist. restrs. and SS energy: 14.229 (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: 8
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -927.760114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.760114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.329500 (E_RNA)
where:
Base-Base interactions energy: -656.983
where: short stacking energy: -269.470
Base-Backbone interact. energy: -0.493
local terms energy: -270.853664
where:
bonds (distance) C4'-P energy: -47.486
bonds (distance) P-C4' energy: -48.929
flat angles C4'-P-C4' energy: -58.863
flat angles P-C4'-P energy: -39.974
tors. eta vs tors. theta energy: -75.602
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -910.745643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.745643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.916152 (E_RNA)
where:
Base-Base interactions energy: -654.452
where: short stacking energy: -260.051
Base-Backbone interact. energy: -1.779
local terms energy: -255.685283
where:
bonds (distance) C4'-P energy: -46.462
bonds (distance) P-C4' energy: -44.253
flat angles C4'-P-C4' energy: -47.962
flat angles P-C4'-P energy: -42.786
tors. eta vs tors. theta energy: -74.222
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: 3, replica: 1
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -848.993521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.993521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.597093 (E_RNA)
where:
Base-Base interactions energy: -577.436
where: short stacking energy: -236.375
Base-Backbone interact. energy: -0.536
local terms energy: -271.625849
where:
bonds (distance) C4'-P energy: -49.859
bonds (distance) P-C4' energy: -56.233
flat angles C4'-P-C4' energy: -55.640
flat angles P-C4'-P energy: -44.555
tors. eta vs tors. theta energy: -65.338
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: 4, replica: 3
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -876.433214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.433214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.172174 (E_RNA)
where:
Base-Base interactions energy: -611.504
where: short stacking energy: -256.291
Base-Backbone interact. energy: -0.193
local terms energy: -265.475843
where:
bonds (distance) C4'-P energy: -47.766
bonds (distance) P-C4' energy: -57.681
flat angles C4'-P-C4' energy: -52.454
flat angles P-C4'-P energy: -36.247
tors. eta vs tors. theta energy: -71.328
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -835.125428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.125428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.201959 (E_RNA)
where:
Base-Base interactions energy: -577.822
where: short stacking energy: -249.592
Base-Backbone interact. energy: -0.877
local terms energy: -257.503420
where:
bonds (distance) C4'-P energy: -45.304
bonds (distance) P-C4' energy: -51.408
flat angles C4'-P-C4' energy: -49.852
flat angles P-C4'-P energy: -37.910
tors. eta vs tors. theta energy: -73.030
Dist. restrs. and SS energy: 1.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -817.030820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.030820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.587091 (E_RNA)
where:
Base-Base interactions energy: -590.616
where: short stacking energy: -246.731
Base-Backbone interact. energy: -0.094
local terms energy: -228.876845
where:
bonds (distance) C4'-P energy: -37.564
bonds (distance) P-C4' energy: -47.432
flat angles C4'-P-C4' energy: -44.792
flat angles P-C4'-P energy: -34.700
tors. eta vs tors. theta energy: -64.389
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: 7, replica: 7
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -795.982448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.982448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.591529 (E_RNA)
where:
Base-Base interactions energy: -570.904
where: short stacking energy: -232.271
Base-Backbone interact. energy: -0.432
local terms energy: -227.256269
where:
bonds (distance) C4'-P energy: -31.123
bonds (distance) P-C4' energy: -46.469
flat angles C4'-P-C4' energy: -46.864
flat angles P-C4'-P energy: -39.121
tors. eta vs tors. theta energy: -63.679
Dist. restrs. and SS energy: 2.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -758.842511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.842511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.223341 (E_RNA)
where:
Base-Base interactions energy: -525.697
where: short stacking energy: -210.248
Base-Backbone interact. energy: -1.505
local terms energy: -234.022052
where:
bonds (distance) C4'-P energy: -37.743
bonds (distance) P-C4' energy: -50.198
flat angles C4'-P-C4' energy: -50.837
flat angles P-C4'-P energy: -33.924
tors. eta vs tors. theta energy: -61.320
Dist. restrs. and SS energy: 2.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -691.720614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.720614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.574634 (E_RNA)
where:
Base-Base interactions energy: -490.663
where: short stacking energy: -190.398
Base-Backbone interact. energy: -1.200
local terms energy: -200.711764
where:
bonds (distance) C4'-P energy: -35.215
bonds (distance) P-C4' energy: -39.349
flat angles C4'-P-C4' energy: -49.274
flat angles P-C4'-P energy: -28.955
tors. eta vs tors. theta energy: -47.918
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: 10, replica: 5
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -638.676043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.676043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.006397 (E_RNA)
where:
Base-Base interactions energy: -462.408
where: short stacking energy: -186.386
Base-Backbone interact. energy: -0.727
local terms energy: -182.871818
where:
bonds (distance) C4'-P energy: -40.928
bonds (distance) P-C4' energy: -39.401
flat angles C4'-P-C4' energy: -32.095
flat angles P-C4'-P energy: -22.090
tors. eta vs tors. theta energy: -48.357
Dist. restrs. and SS energy: 7.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -931.850103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.850103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.002845 (E_RNA)
where:
Base-Base interactions energy: -646.465
where: short stacking energy: -258.449
Base-Backbone interact. energy: -0.357
local terms energy: -285.180202
where:
bonds (distance) C4'-P energy: -50.146
bonds (distance) P-C4' energy: -49.334
flat angles C4'-P-C4' energy: -60.686
flat angles P-C4'-P energy: -46.665
tors. eta vs tors. theta energy: -78.349
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -899.644537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.644537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.206332 (E_RNA)
where:
Base-Base interactions energy: -638.046
where: short stacking energy: -270.202
Base-Backbone interact. energy: -1.598
local terms energy: -261.562199
where:
bonds (distance) C4'-P energy: -42.996
bonds (distance) P-C4' energy: -54.570
flat angles C4'-P-C4' energy: -47.402
flat angles P-C4'-P energy: -40.253
tors. eta vs tors. theta energy: -76.342
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: 3, replica: 1
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -864.199789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.199789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.501947 (E_RNA)
where:
Base-Base interactions energy: -610.024
where: short stacking energy: -257.786
Base-Backbone interact. energy: -0.194
local terms energy: -255.283838
where:
bonds (distance) C4'-P energy: -45.221
bonds (distance) P-C4' energy: -45.938
flat angles C4'-P-C4' energy: -55.017
flat angles P-C4'-P energy: -39.077
tors. eta vs tors. theta energy: -70.031
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: 3
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -866.653469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.653469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.394354 (E_RNA)
where:
Base-Base interactions energy: -630.475
where: short stacking energy: -253.143
Base-Backbone interact. energy: -1.299
local terms energy: -235.620695
where:
bonds (distance) C4'-P energy: -40.742
bonds (distance) P-C4' energy: -41.383
flat angles C4'-P-C4' energy: -49.860
flat angles P-C4'-P energy: -34.099
tors. eta vs tors. theta energy: -69.537
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: 2
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -833.842457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.842457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.192108 (E_RNA)
where:
Base-Base interactions energy: -583.933
where: short stacking energy: -233.323
Base-Backbone interact. energy: -0.892
local terms energy: -251.367389
where:
bonds (distance) C4'-P energy: -41.066
bonds (distance) P-C4' energy: -55.124
flat angles C4'-P-C4' energy: -51.243
flat angles P-C4'-P energy: -32.991
tors. eta vs tors. theta energy: -70.943
Dist. restrs. and SS energy: 2.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -836.462378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.462378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.807475 (E_RNA)
where:
Base-Base interactions energy: -596.319
where: short stacking energy: -237.969
Base-Backbone interact. energy: -0.334
local terms energy: -240.154933
where:
bonds (distance) C4'-P energy: -50.436
bonds (distance) P-C4' energy: -35.184
flat angles C4'-P-C4' energy: -53.460
flat angles P-C4'-P energy: -34.008
tors. eta vs tors. theta energy: -67.067
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -814.168491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.168491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.935211 (E_RNA)
where:
Base-Base interactions energy: -573.841
where: short stacking energy: -244.606
Base-Backbone interact. energy: -0.710
local terms energy: -240.384818
where:
bonds (distance) C4'-P energy: -47.388
bonds (distance) P-C4' energy: -38.316
flat angles C4'-P-C4' energy: -58.550
flat angles P-C4'-P energy: -30.527
tors. eta vs tors. theta energy: -65.604
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: 8, replica: 9
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -694.950107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.950107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.897902 (E_RNA)
where:
Base-Base interactions energy: -502.617
where: short stacking energy: -199.701
Base-Backbone interact. energy: -1.288
local terms energy: -191.993145
where:
bonds (distance) C4'-P energy: -38.047
bonds (distance) P-C4' energy: -42.770
flat angles C4'-P-C4' energy: -38.965
flat angles P-C4'-P energy: -26.528
tors. eta vs tors. theta energy: -45.684
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: 9, replica: 4
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -723.979544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.979544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.776546 (E_RNA)
where:
Base-Base interactions energy: -500.699
where: short stacking energy: -204.077
Base-Backbone interact. energy: 0.088
local terms energy: -227.166092
where:
bonds (distance) C4'-P energy: -47.332
bonds (distance) P-C4' energy: -46.675
flat angles C4'-P-C4' energy: -51.411
flat angles P-C4'-P energy: -29.893
tors. eta vs tors. theta energy: -51.856
Dist. restrs. and SS energy: 3.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -669.871525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.871525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.906943 (E_RNA)
where:
Base-Base interactions energy: -471.288
where: short stacking energy: -188.993
Base-Backbone interact. energy: -0.379
local terms energy: -201.239515
where:
bonds (distance) C4'-P energy: -43.258
bonds (distance) P-C4' energy: -43.353
flat angles C4'-P-C4' energy: -38.641
flat angles P-C4'-P energy: -25.812
tors. eta vs tors. theta energy: -50.176
Dist. restrs. and SS energy: 3.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -923.871767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.871767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.542009 (E_RNA)
where:
Base-Base interactions energy: -653.686
where: short stacking energy: -263.416
Base-Backbone interact. energy: -0.342
local terms energy: -270.513518
where:
bonds (distance) C4'-P energy: -47.663
bonds (distance) P-C4' energy: -49.033
flat angles C4'-P-C4' energy: -54.171
flat angles P-C4'-P energy: -39.881
tors. eta vs tors. theta energy: -79.766
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: 10
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -891.518190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.518190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.659858 (E_RNA)
where:
Base-Base interactions energy: -625.689
where: short stacking energy: -268.312
Base-Backbone interact. energy: -0.455
local terms energy: -265.515919
where:
bonds (distance) C4'-P energy: -52.830
bonds (distance) P-C4' energy: -43.297
flat angles C4'-P-C4' energy: -53.475
flat angles P-C4'-P energy: -38.983
tors. eta vs tors. theta energy: -76.931
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -887.898157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.898157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.074824 (E_RNA)
where:
Base-Base interactions energy: -617.430
where: short stacking energy: -261.049
Base-Backbone interact. energy: 0.626
local terms energy: -271.270856
where:
bonds (distance) C4'-P energy: -41.531
bonds (distance) P-C4' energy: -54.398
flat angles C4'-P-C4' energy: -54.775
flat angles P-C4'-P energy: -44.645
tors. eta vs tors. theta energy: -75.922
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -834.055655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.055655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.073935 (E_RNA)
where:
Base-Base interactions energy: -572.356
where: short stacking energy: -232.665
Base-Backbone interact. energy: -1.627
local terms energy: -261.090962
where:
bonds (distance) C4'-P energy: -43.022
bonds (distance) P-C4' energy: -60.192
flat angles C4'-P-C4' energy: -52.992
flat angles P-C4'-P energy: -39.652
tors. eta vs tors. theta energy: -65.232
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: 6
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -816.084339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.084339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.619954 (E_RNA)
where:
Base-Base interactions energy: -569.770
where: short stacking energy: -217.578
Base-Backbone interact. energy: -0.601
local terms energy: -247.249549
where:
bonds (distance) C4'-P energy: -49.138
bonds (distance) P-C4' energy: -49.868
flat angles C4'-P-C4' energy: -49.595
flat angles P-C4'-P energy: -37.237
tors. eta vs tors. theta energy: -61.412
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: 2
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -806.266990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.266990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.321041 (E_RNA)
where:
Base-Base interactions energy: -573.879
where: short stacking energy: -242.392
Base-Backbone interact. energy: -0.698
local terms energy: -234.744369
where:
bonds (distance) C4'-P energy: -41.862
bonds (distance) P-C4' energy: -35.740
flat angles C4'-P-C4' energy: -51.574
flat angles P-C4'-P energy: -31.315
tors. eta vs tors. theta energy: -74.253
Dist. restrs. and SS energy: 3.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -798.448964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.448964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.885471 (E_RNA)
where:
Base-Base interactions energy: -564.546
where: short stacking energy: -243.988
Base-Backbone interact. energy: 0.755
local terms energy: -236.094430
where:
bonds (distance) C4'-P energy: -44.891
bonds (distance) P-C4' energy: -44.368
flat angles C4'-P-C4' energy: -50.754
flat angles P-C4'-P energy: -29.400
tors. eta vs tors. theta energy: -66.681
Dist. restrs. and SS energy: 1.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -738.545373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.545373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.595818 (E_RNA)
where:
Base-Base interactions energy: -532.772
where: short stacking energy: -208.976
Base-Backbone interact. energy: -1.276
local terms energy: -206.548200
where:
bonds (distance) C4'-P energy: -37.169
bonds (distance) P-C4' energy: -42.487
flat angles C4'-P-C4' energy: -45.544
flat angles P-C4'-P energy: -30.360
tors. eta vs tors. theta energy: -50.988
Dist. restrs. and SS energy: 2.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -712.238202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.238202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.575233 (E_RNA)
where:
Base-Base interactions energy: -494.464
where: short stacking energy: -208.416
Base-Backbone interact. energy: -1.405
local terms energy: -219.706610
where:
bonds (distance) C4'-P energy: -39.807
bonds (distance) P-C4' energy: -44.328
flat angles C4'-P-C4' energy: -44.697
flat angles P-C4'-P energy: -30.904
tors. eta vs tors. theta energy: -59.970
Dist. restrs. and SS energy: 3.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -692.246887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.246887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.312321 (E_RNA)
where:
Base-Base interactions energy: -483.238
where: short stacking energy: -193.432
Base-Backbone interact. energy: 0.305
local terms energy: -213.379459
where:
bonds (distance) C4'-P energy: -34.420
bonds (distance) P-C4' energy: -38.035
flat angles C4'-P-C4' energy: -45.555
flat angles P-C4'-P energy: -35.411
tors. eta vs tors. theta energy: -59.959
Dist. restrs. and SS energy: 4.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -933.112573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.112573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.887734 (E_RNA)
where:
Base-Base interactions energy: -637.319
where: short stacking energy: -273.296
Base-Backbone interact. energy: -1.167
local terms energy: -295.401374
where:
bonds (distance) C4'-P energy: -54.638
bonds (distance) P-C4' energy: -54.850
flat angles C4'-P-C4' energy: -63.899
flat angles P-C4'-P energy: -41.706
tors. eta vs tors. theta energy: -80.309
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: 10
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -903.196897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.196897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.585007 (E_RNA)
where:
Base-Base interactions energy: -626.847
where: short stacking energy: -260.202
Base-Backbone interact. energy: -1.241
local terms energy: -275.496767
where:
bonds (distance) C4'-P energy: -59.905
bonds (distance) P-C4' energy: -48.550
flat angles C4'-P-C4' energy: -53.551
flat angles P-C4'-P energy: -39.331
tors. eta vs tors. theta energy: -74.160
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: 3
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -890.499680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.499680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.838428 (E_RNA)
where:
Base-Base interactions energy: -632.334
where: short stacking energy: -265.234
Base-Backbone interact. energy: -1.756
local terms energy: -257.747947
where:
bonds (distance) C4'-P energy: -47.941
bonds (distance) P-C4' energy: -46.619
flat angles C4'-P-C4' energy: -57.149
flat angles P-C4'-P energy: -34.316
tors. eta vs tors. theta energy: -71.722
Dist. restrs. and SS energy: 1.339 (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: 305
Temperature: 1.050000
Total energy: -841.626166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.626166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.014192 (E_RNA)
where:
Base-Base interactions energy: -596.923
where: short stacking energy: -235.889
Base-Backbone interact. energy: -0.802
local terms energy: -244.289602
where:
bonds (distance) C4'-P energy: -38.478
bonds (distance) P-C4' energy: -45.439
flat angles C4'-P-C4' energy: -51.727
flat angles P-C4'-P energy: -40.536
tors. eta vs tors. theta energy: -68.110
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -857.611469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.611469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.862848 (E_RNA)
where:
Base-Base interactions energy: -607.268
where: short stacking energy: -253.690
Base-Backbone interact. energy: 0.386
local terms energy: -250.981430
where:
bonds (distance) C4'-P energy: -44.472
bonds (distance) P-C4' energy: -50.576
flat angles C4'-P-C4' energy: -51.357
flat angles P-C4'-P energy: -33.976
tors. eta vs tors. theta energy: -70.601
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -831.999849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.999849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.893878 (E_RNA)
where:
Base-Base interactions energy: -581.501
where: short stacking energy: -236.136
Base-Backbone interact. energy: -0.900
local terms energy: -250.493258
where:
bonds (distance) C4'-P energy: -42.813
bonds (distance) P-C4' energy: -48.033
flat angles C4'-P-C4' energy: -56.929
flat angles P-C4'-P energy: -36.471
tors. eta vs tors. theta energy: -66.248
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: 2
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -797.599346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.599346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.193067 (E_RNA)
where:
Base-Base interactions energy: -569.473
where: short stacking energy: -226.218
Base-Backbone interact. energy: -0.559
local terms energy: -229.160979
where:
bonds (distance) C4'-P energy: -40.087
bonds (distance) P-C4' energy: -45.203
flat angles C4'-P-C4' energy: -53.725
flat angles P-C4'-P energy: -27.742
tors. eta vs tors. theta energy: -62.405
Dist. restrs. and SS energy: 1.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -728.949230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.949230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.946552 (E_RNA)
where:
Base-Base interactions energy: -502.098
where: short stacking energy: -199.854
Base-Backbone interact. energy: 3.638
local terms energy: -231.486397
where:
bonds (distance) C4'-P energy: -44.482
bonds (distance) P-C4' energy: -46.975
flat angles C4'-P-C4' energy: -45.201
flat angles P-C4'-P energy: -35.795
tors. eta vs tors. theta energy: -59.034
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: 9, replica: 4
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -692.488082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.488082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.398957 (E_RNA)
where:
Base-Base interactions energy: -494.794
where: short stacking energy: -191.277
Base-Backbone interact. energy: -0.444
local terms energy: -199.161057
where:
bonds (distance) C4'-P energy: -29.740
bonds (distance) P-C4' energy: -34.769
flat angles C4'-P-C4' energy: -48.783
flat angles P-C4'-P energy: -31.558
tors. eta vs tors. theta energy: -54.312
Dist. restrs. and SS energy: 1.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -711.499556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.499556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.892133 (E_RNA)
where:
Base-Base interactions energy: -488.643
where: short stacking energy: -213.665
Base-Backbone interact. energy: 1.385
local terms energy: -228.634018
where:
bonds (distance) C4'-P energy: -44.542
bonds (distance) P-C4' energy: -36.361
flat angles C4'-P-C4' energy: -55.221
flat angles P-C4'-P energy: -28.845
tors. eta vs tors. theta energy: -63.665
Dist. restrs. and SS energy: 4.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -924.914870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.914870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.494619 (E_RNA)
where:
Base-Base interactions energy: -647.059
where: short stacking energy: -275.444
Base-Backbone interact. energy: 0.069
local terms energy: -278.504516
where:
bonds (distance) C4'-P energy: -47.496
bonds (distance) P-C4' energy: -50.656
flat angles C4'-P-C4' energy: -63.277
flat angles P-C4'-P energy: -40.173
tors. eta vs tors. theta energy: -76.902
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: 2, replica: 10
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -914.278503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.278503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.589198 (E_RNA)
where:
Base-Base interactions energy: -633.930
where: short stacking energy: -252.066
Base-Backbone interact. energy: -1.407
local terms energy: -279.251693
where:
bonds (distance) C4'-P energy: -53.074
bonds (distance) P-C4' energy: -58.023
flat angles C4'-P-C4' energy: -54.972
flat angles P-C4'-P energy: -39.802
tors. eta vs tors. theta energy: -73.381
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: 6
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -881.843265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.843265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.042661 (E_RNA)
where:
Base-Base interactions energy: -617.221
where: short stacking energy: -248.041
Base-Backbone interact. energy: -0.201
local terms energy: -264.620419
where:
bonds (distance) C4'-P energy: -46.875
bonds (distance) P-C4' energy: -46.773
flat angles C4'-P-C4' energy: -56.894
flat angles P-C4'-P energy: -44.676
tors. eta vs tors. theta energy: -69.402
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -871.690632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.690632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.440506 (E_RNA)
where:
Base-Base interactions energy: -618.694
where: short stacking energy: -258.512
Base-Backbone interact. energy: 1.334
local terms energy: -255.080410
where:
bonds (distance) C4'-P energy: -38.233
bonds (distance) P-C4' energy: -55.168
flat angles C4'-P-C4' energy: -53.961
flat angles P-C4'-P energy: -35.228
tors. eta vs tors. theta energy: -72.492
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: 7
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -854.813989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.813989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.804952 (E_RNA)
where:
Base-Base interactions energy: -596.804
where: short stacking energy: -241.561
Base-Backbone interact. energy: -1.171
local terms energy: -257.830290
where:
bonds (distance) C4'-P energy: -48.989
bonds (distance) P-C4' energy: -42.686
flat angles C4'-P-C4' energy: -62.288
flat angles P-C4'-P energy: -38.991
tors. eta vs tors. theta energy: -64.876
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: 6, replica: 1
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -801.574606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.574606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.797031 (E_RNA)
where:
Base-Base interactions energy: -577.241
where: short stacking energy: -222.599
Base-Backbone interact. energy: -0.690
local terms energy: -224.866172
where:
bonds (distance) C4'-P energy: -37.261
bonds (distance) P-C4' energy: -44.666
flat angles C4'-P-C4' energy: -49.695
flat angles P-C4'-P energy: -31.627
tors. eta vs tors. theta energy: -61.617
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: 7, replica: 9
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -808.333889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.333889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.009335 (E_RNA)
where:
Base-Base interactions energy: -570.413
where: short stacking energy: -223.521
Base-Backbone interact. energy: -1.793
local terms energy: -236.803182
where:
bonds (distance) C4'-P energy: -48.681
bonds (distance) P-C4' energy: -45.416
flat angles C4'-P-C4' energy: -41.868
flat angles P-C4'-P energy: -33.334
tors. eta vs tors. theta energy: -67.505
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: 2
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -741.884942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.884942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.131311 (E_RNA)
where:
Base-Base interactions energy: -539.785
where: short stacking energy: -221.651
Base-Backbone interact. energy: -0.684
local terms energy: -203.662442
where:
bonds (distance) C4'-P energy: -40.313
bonds (distance) P-C4' energy: -44.623
flat angles C4'-P-C4' energy: -45.044
flat angles P-C4'-P energy: -15.891
tors. eta vs tors. theta energy: -57.792
Dist. restrs. and SS energy: 2.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -716.958416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.958416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.188465 (E_RNA)
where:
Base-Base interactions energy: -510.047
where: short stacking energy: -214.978
Base-Backbone interact. energy: -0.362
local terms energy: -209.778945
where:
bonds (distance) C4'-P energy: -39.645
bonds (distance) P-C4' energy: -42.751
flat angles C4'-P-C4' energy: -42.346
flat angles P-C4'-P energy: -28.064
tors. eta vs tors. theta energy: -56.973
Dist. restrs. and SS energy: 3.230 (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: 306
Temperature: 1.350000
Total energy: -704.462216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.462216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.552920 (E_RNA)
where:
Base-Base interactions energy: -502.899
where: short stacking energy: -187.712
Base-Backbone interact. energy: -0.921
local terms energy: -202.733662
where:
bonds (distance) C4'-P energy: -38.563
bonds (distance) P-C4' energy: -32.179
flat angles C4'-P-C4' energy: -48.108
flat angles P-C4'-P energy: -32.416
tors. eta vs tors. theta energy: -51.467
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: 307
Temperature: 0.900000
Total energy: -929.946791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.946791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.297278 (E_RNA)
where:
Base-Base interactions energy: -659.049
where: short stacking energy: -282.163
Base-Backbone interact. energy: -1.484
local terms energy: -269.763840
where:
bonds (distance) C4'-P energy: -44.696
bonds (distance) P-C4' energy: -48.297
flat angles C4'-P-C4' energy: -58.180
flat angles P-C4'-P energy: -37.957
tors. eta vs tors. theta energy: -80.634
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: 6
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -906.951881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.951881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.528302 (E_RNA)
where:
Base-Base interactions energy: -647.992
where: short stacking energy: -276.363
Base-Backbone interact. energy: -0.605
local terms energy: -258.931432
where:
bonds (distance) C4'-P energy: -48.299
bonds (distance) P-C4' energy: -41.042
flat angles C4'-P-C4' energy: -49.136
flat angles P-C4'-P energy: -42.784
tors. eta vs tors. theta energy: -77.670
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: 3, replica: 10
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -888.487757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.487757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.035153 (E_RNA)
where:
Base-Base interactions energy: -619.406
where: short stacking energy: -248.978
Base-Backbone interact. energy: -1.632
local terms energy: -267.997586
where:
bonds (distance) C4'-P energy: -51.263
bonds (distance) P-C4' energy: -53.526
flat angles C4'-P-C4' energy: -58.419
flat angles P-C4'-P energy: -33.732
tors. eta vs tors. theta energy: -71.058
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -861.009064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.009064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.324143 (E_RNA)
where:
Base-Base interactions energy: -605.342
where: short stacking energy: -240.189
Base-Backbone interact. energy: -3.261
local terms energy: -252.722027
where:
bonds (distance) C4'-P energy: -54.797
bonds (distance) P-C4' energy: -47.637
flat angles C4'-P-C4' energy: -48.630
flat angles P-C4'-P energy: -33.792
tors. eta vs tors. theta energy: -67.865
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -870.456617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.456617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.324171 (E_RNA)
where:
Base-Base interactions energy: -614.609
where: short stacking energy: -256.489
Base-Backbone interact. energy: -1.087
local terms energy: -255.627442
where:
bonds (distance) C4'-P energy: -41.994
bonds (distance) P-C4' energy: -44.184
flat angles C4'-P-C4' energy: -50.969
flat angles P-C4'-P energy: -41.259
tors. eta vs tors. theta energy: -77.221
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: 6, replica: 1
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -809.083493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.083493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.867668 (E_RNA)
where:
Base-Base interactions energy: -573.625
where: short stacking energy: -232.106
Base-Backbone interact. energy: 1.076
local terms energy: -237.318408
where:
bonds (distance) C4'-P energy: -42.599
bonds (distance) P-C4' energy: -49.852
flat angles C4'-P-C4' energy: -53.428
flat angles P-C4'-P energy: -26.284
tors. eta vs tors. theta energy: -65.155
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: 9
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -811.001835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.001835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.565010 (E_RNA)
where:
Base-Base interactions energy: -557.633
where: short stacking energy: -238.165
Base-Backbone interact. energy: -0.846
local terms energy: -255.086452
where:
bonds (distance) C4'-P energy: -41.788
bonds (distance) P-C4' energy: -50.689
flat angles C4'-P-C4' energy: -56.255
flat angles P-C4'-P energy: -36.895
tors. eta vs tors. theta energy: -69.459
Dist. restrs. and SS energy: 2.563 (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: 2
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -734.710900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.710900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.870136 (E_RNA)
where:
Base-Base interactions energy: -527.377
where: short stacking energy: -207.535
Base-Backbone interact. energy: -0.744
local terms energy: -206.749232
where:
bonds (distance) C4'-P energy: -38.150
bonds (distance) P-C4' energy: -42.294
flat angles C4'-P-C4' energy: -46.070
flat angles P-C4'-P energy: -29.913
tors. eta vs tors. theta energy: -50.322
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 307
Temperature: 1.300000
Total energy: -708.505788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.505788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.512385 (E_RNA)
where:
Base-Base interactions energy: -491.248
where: short stacking energy: -194.421
Base-Backbone interact. energy: -0.498
local terms energy: -220.766215
where:
bonds (distance) C4'-P energy: -32.213
bonds (distance) P-C4' energy: -48.427
flat angles C4'-P-C4' energy: -53.168
flat angles P-C4'-P energy: -32.848
tors. eta vs tors. theta energy: -54.110
Dist. restrs. and SS energy: 4.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -718.954817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.954817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.010456 (E_RNA)
where:
Base-Base interactions energy: -514.126
where: short stacking energy: -205.367
Base-Backbone interact. energy: -0.037
local terms energy: -206.847718
where:
bonds (distance) C4'-P energy: -32.006
bonds (distance) P-C4' energy: -50.076
flat angles C4'-P-C4' energy: -42.528
flat angles P-C4'-P energy: -20.024
tors. eta vs tors. theta energy: -62.214
Dist. restrs. and SS energy: 2.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -927.551854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.551854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.143964 (E_RNA)
where:
Base-Base interactions energy: -650.294
where: short stacking energy: -280.025
Base-Backbone interact. energy: -0.341
local terms energy: -278.508993
where:
bonds (distance) C4'-P energy: -44.155
bonds (distance) P-C4' energy: -55.738
flat angles C4'-P-C4' energy: -54.113
flat angles P-C4'-P energy: -44.945
tors. eta vs tors. theta energy: -79.559
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: 2, replica: 6
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -919.393150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.393150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.549412 (E_RNA)
where:
Base-Base interactions energy: -640.017
where: short stacking energy: -262.253
Base-Backbone interact. energy: -0.189
local terms energy: -279.343030
where:
bonds (distance) C4'-P energy: -52.457
bonds (distance) P-C4' energy: -54.168
flat angles C4'-P-C4' energy: -56.128
flat angles P-C4'-P energy: -37.861
tors. eta vs tors. theta energy: -78.729
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: 10
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -891.639651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.639651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.543336 (E_RNA)
where:
Base-Base interactions energy: -623.756
where: short stacking energy: -249.360
Base-Backbone interact. energy: -0.434
local terms energy: -268.353835
where:
bonds (distance) C4'-P energy: -45.981
bonds (distance) P-C4' energy: -44.466
flat angles C4'-P-C4' energy: -56.605
flat angles P-C4'-P energy: -43.073
tors. eta vs tors. theta energy: -78.228
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: 4, replica: 7
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -865.774467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.774467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.856987 (E_RNA)
where:
Base-Base interactions energy: -598.705
where: short stacking energy: -264.096
Base-Backbone interact. energy: 2.967
local terms energy: -271.118372
where:
bonds (distance) C4'-P energy: -51.400
bonds (distance) P-C4' energy: -50.652
flat angles C4'-P-C4' energy: -55.058
flat angles P-C4'-P energy: -42.448
tors. eta vs tors. theta energy: -71.560
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: 5, replica: 3
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -858.178970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.178970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.520704 (E_RNA)
where:
Base-Base interactions energy: -594.882
where: short stacking energy: -245.725
Base-Backbone interact. energy: 1.317
local terms energy: -266.956277
where:
bonds (distance) C4'-P energy: -54.348
bonds (distance) P-C4' energy: -45.569
flat angles C4'-P-C4' energy: -57.373
flat angles P-C4'-P energy: -34.899
tors. eta vs tors. theta energy: -74.768
Dist. restrs. and SS energy: 2.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -836.335638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.335638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.835716 (E_RNA)
where:
Base-Base interactions energy: -607.229
where: short stacking energy: -229.242
Base-Backbone interact. energy: -0.649
local terms energy: -228.957774
where:
bonds (distance) C4'-P energy: -43.695
bonds (distance) P-C4' energy: -41.997
flat angles C4'-P-C4' energy: -47.096
flat angles P-C4'-P energy: -26.631
tors. eta vs tors. theta energy: -69.538
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: 7, replica: 9
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -783.362792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.362792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.711268 (E_RNA)
where:
Base-Base interactions energy: -558.593
where: short stacking energy: -230.254
Base-Backbone interact. energy: -0.741
local terms energy: -224.377467
where:
bonds (distance) C4'-P energy: -30.954
bonds (distance) P-C4' energy: -51.556
flat angles C4'-P-C4' energy: -50.636
flat angles P-C4'-P energy: -31.105
tors. eta vs tors. theta energy: -60.125
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -750.310704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.310704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.302452 (E_RNA)
where:
Base-Base interactions energy: -543.714
where: short stacking energy: -215.150
Base-Backbone interact. energy: -1.099
local terms energy: -206.489356
where:
bonds (distance) C4'-P energy: -34.099
bonds (distance) P-C4' energy: -41.014
flat angles C4'-P-C4' energy: -54.368
flat angles P-C4'-P energy: -20.698
tors. eta vs tors. theta energy: -56.310
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: 9, replica: 4
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -698.738741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.738741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.031696 (E_RNA)
where:
Base-Base interactions energy: -503.593
where: short stacking energy: -199.385
Base-Backbone interact. energy: 0.472
local terms energy: -195.910555
where:
bonds (distance) C4'-P energy: -36.998
bonds (distance) P-C4' energy: -39.439
flat angles C4'-P-C4' energy: -43.113
flat angles P-C4'-P energy: -21.726
tors. eta vs tors. theta energy: -54.634
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -634.520053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.520053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.719445 (E_RNA)
where:
Base-Base interactions energy: -441.371
where: short stacking energy: -183.721
Base-Backbone interact. energy: -1.076
local terms energy: -203.272421
where:
bonds (distance) C4'-P energy: -34.968
bonds (distance) P-C4' energy: -27.352
flat angles C4'-P-C4' energy: -54.371
flat angles P-C4'-P energy: -36.257
tors. eta vs tors. theta energy: -50.325
Dist. restrs. and SS energy: 11.199 (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: 309
Temperature: 0.900000
Total energy: -914.216550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.216550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.906375 (E_RNA)
where:
Base-Base interactions energy: -641.522
where: short stacking energy: -255.532
Base-Backbone interact. energy: -1.386
local terms energy: -271.998951
where:
bonds (distance) C4'-P energy: -48.933
bonds (distance) P-C4' energy: -48.936
flat angles C4'-P-C4' energy: -55.133
flat angles P-C4'-P energy: -44.210
tors. eta vs tors. theta energy: -74.788
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: 10
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -910.689822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.689822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.559945 (E_RNA)
where:
Base-Base interactions energy: -638.707
where: short stacking energy: -266.988
Base-Backbone interact. energy: -0.494
local terms energy: -272.358619
where:
bonds (distance) C4'-P energy: -48.330
bonds (distance) P-C4' energy: -46.563
flat angles C4'-P-C4' energy: -57.554
flat angles P-C4'-P energy: -39.556
tors. eta vs tors. theta energy: -80.355
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: 6
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -886.286615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.286615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.684440 (E_RNA)
where:
Base-Base interactions energy: -615.982
where: short stacking energy: -269.055
Base-Backbone interact. energy: -0.409
local terms energy: -271.292956
where:
bonds (distance) C4'-P energy: -48.542
bonds (distance) P-C4' energy: -44.406
flat angles C4'-P-C4' energy: -56.801
flat angles P-C4'-P energy: -45.651
tors. eta vs tors. theta energy: -75.893
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: 4, replica: 7
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -873.857828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.857828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.638168 (E_RNA)
where:
Base-Base interactions energy: -609.840
where: short stacking energy: -265.817
Base-Backbone interact. energy: -0.129
local terms energy: -266.669197
where:
bonds (distance) C4'-P energy: -55.581
bonds (distance) P-C4' energy: -49.618
flat angles C4'-P-C4' energy: -57.485
flat angles P-C4'-P energy: -30.021
tors. eta vs tors. theta energy: -73.965
Dist. restrs. and SS energy: 2.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -837.609766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.609766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.549086 (E_RNA)
where:
Base-Base interactions energy: -598.554
where: short stacking energy: -257.278
Base-Backbone interact. energy: -0.300
local terms energy: -239.695334
where:
bonds (distance) C4'-P energy: -31.907
bonds (distance) P-C4' energy: -47.963
flat angles C4'-P-C4' energy: -52.985
flat angles P-C4'-P energy: -31.157
tors. eta vs tors. theta energy: -75.683
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: 6, replica: 9
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -838.111834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.111834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.927830 (E_RNA)
where:
Base-Base interactions energy: -599.681
where: short stacking energy: -257.395
Base-Backbone interact. energy: -1.442
local terms energy: -237.804291
where:
bonds (distance) C4'-P energy: -38.421
bonds (distance) P-C4' energy: -39.638
flat angles C4'-P-C4' energy: -49.535
flat angles P-C4'-P energy: -35.409
tors. eta vs tors. theta energy: -74.802
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: 7, replica: 1
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -795.257051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.257051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.638275 (E_RNA)
where:
Base-Base interactions energy: -538.092
where: short stacking energy: -210.905
Base-Backbone interact. energy: -1.014
local terms energy: -256.532820
where:
bonds (distance) C4'-P energy: -51.800
bonds (distance) P-C4' energy: -46.920
flat angles C4'-P-C4' energy: -58.196
flat angles P-C4'-P energy: -36.938
tors. eta vs tors. theta energy: -62.679
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -744.544153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.544153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.255056 (E_RNA)
where:
Base-Base interactions energy: -534.701
where: short stacking energy: -210.647
Base-Backbone interact. energy: 2.377
local terms energy: -214.931672
where:
bonds (distance) C4'-P energy: -40.197
bonds (distance) P-C4' energy: -44.066
flat angles C4'-P-C4' energy: -49.380
flat angles P-C4'-P energy: -25.964
tors. eta vs tors. theta energy: -55.324
Dist. restrs. and SS energy: 2.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -705.579846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.579846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.306079 (E_RNA)
where:
Base-Base interactions energy: -493.009
where: short stacking energy: -198.352
Base-Backbone interact. energy: 0.328
local terms energy: -214.624609
where:
bonds (distance) C4'-P energy: -43.854
bonds (distance) P-C4' energy: -42.254
flat angles C4'-P-C4' energy: -45.834
flat angles P-C4'-P energy: -35.151
tors. eta vs tors. theta energy: -47.532
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: 10, replica: 5
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -653.540451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.540451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.479549 (E_RNA)
where:
Base-Base interactions energy: -457.059
where: short stacking energy: -180.299
Base-Backbone interact. energy: -0.596
local terms energy: -197.824725
where:
bonds (distance) C4'-P energy: -39.200
bonds (distance) P-C4' energy: -40.473
flat angles C4'-P-C4' energy: -43.147
flat angles P-C4'-P energy: -28.964
tors. eta vs tors. theta energy: -46.041
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: 1, replica: 8
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -915.617846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.617846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.879515 (E_RNA)
where:
Base-Base interactions energy: -636.852
where: short stacking energy: -275.752
Base-Backbone interact. energy: -0.017
local terms energy: -280.010787
where:
bonds (distance) C4'-P energy: -52.054
bonds (distance) P-C4' energy: -52.300
flat angles C4'-P-C4' energy: -56.083
flat angles P-C4'-P energy: -40.090
tors. eta vs tors. theta energy: -79.484
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: 10
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -877.205353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.205353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.766289 (E_RNA)
where:
Base-Base interactions energy: -611.885
where: short stacking energy: -252.623
Base-Backbone interact. energy: -1.812
local terms energy: -264.069294
where:
bonds (distance) C4'-P energy: -48.048
bonds (distance) P-C4' energy: -56.163
flat angles C4'-P-C4' energy: -49.343
flat angles P-C4'-P energy: -39.266
tors. eta vs tors. theta energy: -71.249
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: 7
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -884.487055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.487055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.899804 (E_RNA)
where:
Base-Base interactions energy: -627.905
where: short stacking energy: -251.119
Base-Backbone interact. energy: -0.790
local terms energy: -256.205106
where:
bonds (distance) C4'-P energy: -45.178
bonds (distance) P-C4' energy: -46.524
flat angles C4'-P-C4' energy: -52.646
flat angles P-C4'-P energy: -36.749
tors. eta vs tors. theta energy: -75.108
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -866.228217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.228217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.271753 (E_RNA)
where:
Base-Base interactions energy: -605.888
where: short stacking energy: -253.344
Base-Backbone interact. energy: -0.199
local terms energy: -261.184924
where:
bonds (distance) C4'-P energy: -44.385
bonds (distance) P-C4' energy: -47.900
flat angles C4'-P-C4' energy: -56.933
flat angles P-C4'-P energy: -36.696
tors. eta vs tors. theta energy: -75.271
Dist. restrs. and SS energy: 1.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -838.438878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.438878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.235183 (E_RNA)
where:
Base-Base interactions energy: -588.227
where: short stacking energy: -236.507
Base-Backbone interact. energy: -0.044
local terms energy: -250.964369
where:
bonds (distance) C4'-P energy: -45.845
bonds (distance) P-C4' energy: -37.747
flat angles C4'-P-C4' energy: -52.962
flat angles P-C4'-P energy: -45.232
tors. eta vs tors. theta energy: -69.178
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: 3
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -818.395314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.395314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.062875 (E_RNA)
where:
Base-Base interactions energy: -572.453
where: short stacking energy: -238.979
Base-Backbone interact. energy: 1.365
local terms energy: -247.974966
where:
bonds (distance) C4'-P energy: -51.527
bonds (distance) P-C4' energy: -40.543
flat angles C4'-P-C4' energy: -48.208
flat angles P-C4'-P energy: -37.457
tors. eta vs tors. theta energy: -70.240
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: 7, replica: 4
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -719.687282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.687282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.603694 (E_RNA)
where:
Base-Base interactions energy: -505.423
where: short stacking energy: -193.970
Base-Backbone interact. energy: -0.731
local terms energy: -217.449593
where:
bonds (distance) C4'-P energy: -37.904
bonds (distance) P-C4' energy: -44.758
flat angles C4'-P-C4' energy: -51.548
flat angles P-C4'-P energy: -31.691
tors. eta vs tors. theta energy: -51.549
Dist. restrs. and SS energy: 3.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 310
Temperature: 1.250000
Total energy: -775.040649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.040649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.099772 (E_RNA)
where:
Base-Base interactions energy: -559.169
where: short stacking energy: -234.914
Base-Backbone interact. energy: -1.306
local terms energy: -215.624511
where:
bonds (distance) C4'-P energy: -42.478
bonds (distance) P-C4' energy: -32.090
flat angles C4'-P-C4' energy: -45.060
flat angles P-C4'-P energy: -30.932
tors. eta vs tors. theta energy: -65.064
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: 9, replica: 2
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -761.190447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.190447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.931273 (E_RNA)
where:
Base-Base interactions energy: -525.557
where: short stacking energy: -209.689
Base-Backbone interact. energy: -0.212
local terms energy: -237.162383
where:
bonds (distance) C4'-P energy: -39.434
bonds (distance) P-C4' energy: -53.292
flat angles C4'-P-C4' energy: -47.212
flat angles P-C4'-P energy: -32.931
tors. eta vs tors. theta energy: -64.293
Dist. restrs. and SS energy: 1.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -696.849202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.849202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.296429 (E_RNA)
where:
Base-Base interactions energy: -498.344
where: short stacking energy: -207.935
Base-Backbone interact. energy: -0.609
local terms energy: -199.343083
where:
bonds (distance) C4'-P energy: -36.091
bonds (distance) P-C4' energy: -37.265
flat angles C4'-P-C4' energy: -36.464
flat angles P-C4'-P energy: -29.620
tors. eta vs tors. theta energy: -59.904
Dist. restrs. and SS energy: 1.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -928.292514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.292514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.018817 (E_RNA)
where:
Base-Base interactions energy: -647.054
where: short stacking energy: -277.134
Base-Backbone interact. energy: -0.775
local terms energy: -281.189297
where:
bonds (distance) C4'-P energy: -58.839
bonds (distance) P-C4' energy: -57.819
flat angles C4'-P-C4' energy: -57.583
flat angles P-C4'-P energy: -29.744
tors. eta vs tors. theta energy: -77.204
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: 2, replica: 7
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -895.350975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.350975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.613171 (E_RNA)
where:
Base-Base interactions energy: -626.530
where: short stacking energy: -268.869
Base-Backbone interact. energy: -1.554
local terms energy: -267.528788
where:
bonds (distance) C4'-P energy: -45.869
bonds (distance) P-C4' energy: -49.795
flat angles C4'-P-C4' energy: -54.478
flat angles P-C4'-P energy: -39.260
tors. eta vs tors. theta energy: -78.127
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -871.893074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.893074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.606544 (E_RNA)
where:
Base-Base interactions energy: -602.286
where: short stacking energy: -253.340
Base-Backbone interact. energy: -0.330
local terms energy: -269.990253
where:
bonds (distance) C4'-P energy: -46.567
bonds (distance) P-C4' energy: -56.055
flat angles C4'-P-C4' energy: -56.762
flat angles P-C4'-P energy: -34.075
tors. eta vs tors. theta energy: -76.532
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: 6
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -862.355611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.355611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.166666 (E_RNA)
where:
Base-Base interactions energy: -619.654
where: short stacking energy: -246.142
Base-Backbone interact. energy: -0.278
local terms energy: -243.234885
where:
bonds (distance) C4'-P energy: -41.842
bonds (distance) P-C4' energy: -51.276
flat angles C4'-P-C4' energy: -50.747
flat angles P-C4'-P energy: -30.811
tors. eta vs tors. theta energy: -68.559
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: 5, replica: 9
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -841.047833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.047833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.400671 (E_RNA)
where:
Base-Base interactions energy: -591.172
where: short stacking energy: -230.952
Base-Backbone interact. energy: -0.574
local terms energy: -249.654702
where:
bonds (distance) C4'-P energy: -46.937
bonds (distance) P-C4' energy: -46.295
flat angles C4'-P-C4' energy: -56.217
flat angles P-C4'-P energy: -32.598
tors. eta vs tors. theta energy: -67.608
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -820.591104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.591104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.267318 (E_RNA)
where:
Base-Base interactions energy: -580.055
where: short stacking energy: -248.416
Base-Backbone interact. energy: -0.164
local terms energy: -241.048407
where:
bonds (distance) C4'-P energy: -35.007
bonds (distance) P-C4' energy: -44.557
flat angles C4'-P-C4' energy: -56.483
flat angles P-C4'-P energy: -31.720
tors. eta vs tors. theta energy: -73.282
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -722.289021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.289021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.778838 (E_RNA)
where:
Base-Base interactions energy: -506.278
where: short stacking energy: -192.033
Base-Backbone interact. energy: -0.851
local terms energy: -217.649918
where:
bonds (distance) C4'-P energy: -36.669
bonds (distance) P-C4' energy: -48.993
flat angles C4'-P-C4' energy: -49.467
flat angles P-C4'-P energy: -31.000
tors. eta vs tors. theta energy: -51.521
Dist. restrs. and SS energy: 2.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -784.695473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.695473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.847891 (E_RNA)
where:
Base-Base interactions energy: -560.524
where: short stacking energy: -220.702
Base-Backbone interact. energy: -0.038
local terms energy: -225.285929
where:
bonds (distance) C4'-P energy: -42.619
bonds (distance) P-C4' energy: -40.469
flat angles C4'-P-C4' energy: -41.534
flat angles P-C4'-P energy: -33.537
tors. eta vs tors. theta energy: -67.127
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: 9, replica: 2
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -729.177034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.177034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.750311 (E_RNA)
where:
Base-Base interactions energy: -530.005
where: short stacking energy: -197.826
Base-Backbone interact. energy: -1.107
local terms energy: -200.638702
where:
bonds (distance) C4'-P energy: -47.399
bonds (distance) P-C4' energy: -29.349
flat angles C4'-P-C4' energy: -47.101
flat angles P-C4'-P energy: -25.645
tors. eta vs tors. theta energy: -51.145
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: 10, replica: 5
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -689.017767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.017767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.772840 (E_RNA)
where:
Base-Base interactions energy: -463.180
where: short stacking energy: -194.982
Base-Backbone interact. energy: -0.482
local terms energy: -228.111108
where:
bonds (distance) C4'-P energy: -39.462
bonds (distance) P-C4' energy: -48.294
flat angles C4'-P-C4' energy: -54.751
flat angles P-C4'-P energy: -40.378
tors. eta vs tors. theta energy: -45.227
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: 1, replica: 7
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -919.532237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.532237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.338638 (E_RNA)
where:
Base-Base interactions energy: -638.896
where: short stacking energy: -274.397
Base-Backbone interact. energy: -1.362
local terms energy: -280.080709
where:
bonds (distance) C4'-P energy: -51.963
bonds (distance) P-C4' energy: -48.751
flat angles C4'-P-C4' energy: -55.742
flat angles P-C4'-P energy: -45.867
tors. eta vs tors. theta energy: -77.758
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: 2, replica: 8
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -914.424707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.424707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.700247 (E_RNA)
where:
Base-Base interactions energy: -626.386
where: short stacking energy: -261.862
Base-Backbone interact. energy: -0.642
local terms energy: -287.672065
where:
bonds (distance) C4'-P energy: -56.351
bonds (distance) P-C4' energy: -57.597
flat angles C4'-P-C4' energy: -58.334
flat angles P-C4'-P energy: -43.760
tors. eta vs tors. theta energy: -71.630
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -862.183600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.183600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.747079 (E_RNA)
where:
Base-Base interactions energy: -596.938
where: short stacking energy: -249.696
Base-Backbone interact. energy: 1.081
local terms energy: -266.889738
where:
bonds (distance) C4'-P energy: -49.503
bonds (distance) P-C4' energy: -45.363
flat angles C4'-P-C4' energy: -56.593
flat angles P-C4'-P energy: -41.376
tors. eta vs tors. theta energy: -74.055
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: 4, replica: 6
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -864.830647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.830647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.464335 (E_RNA)
where:
Base-Base interactions energy: -612.571
where: short stacking energy: -251.563
Base-Backbone interact. energy: -0.395
local terms energy: -252.498125
where:
bonds (distance) C4'-P energy: -48.466
bonds (distance) P-C4' energy: -44.970
flat angles C4'-P-C4' energy: -53.723
flat angles P-C4'-P energy: -37.294
tors. eta vs tors. theta energy: -68.045
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: 5, replica: 3
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -845.732509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.732509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.552535 (E_RNA)
where:
Base-Base interactions energy: -595.888
where: short stacking energy: -245.160
Base-Backbone interact. energy: -0.097
local terms energy: -250.567909
where:
bonds (distance) C4'-P energy: -52.348
bonds (distance) P-C4' energy: -39.679
flat angles C4'-P-C4' energy: -61.434
flat angles P-C4'-P energy: -22.181
tors. eta vs tors. theta energy: -74.925
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: 6, replica: 9
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -819.679044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.679044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.136263 (E_RNA)
where:
Base-Base interactions energy: -577.221
where: short stacking energy: -229.360
Base-Backbone interact. energy: -0.606
local terms energy: -242.309505
where:
bonds (distance) C4'-P energy: -44.987
bonds (distance) P-C4' energy: -48.797
flat angles C4'-P-C4' energy: -53.903
flat angles P-C4'-P energy: -33.871
tors. eta vs tors. theta energy: -60.752
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -782.647723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.647723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.331512 (E_RNA)
where:
Base-Base interactions energy: -564.304
where: short stacking energy: -233.443
Base-Backbone interact. energy: -1.253
local terms energy: -217.774676
where:
bonds (distance) C4'-P energy: -39.344
bonds (distance) P-C4' energy: -37.126
flat angles C4'-P-C4' energy: -52.837
flat angles P-C4'-P energy: -25.351
tors. eta vs tors. theta energy: -63.117
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: 8, replica: 4
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -695.280861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.280861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.555051 (E_RNA)
where:
Base-Base interactions energy: -489.541
where: short stacking energy: -192.944
Base-Backbone interact. energy: 0.764
local terms energy: -208.777999
where:
bonds (distance) C4'-P energy: -44.542
bonds (distance) P-C4' energy: -42.998
flat angles C4'-P-C4' energy: -55.715
flat angles P-C4'-P energy: -22.812
tors. eta vs tors. theta energy: -42.711
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: 9, replica: 5
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -750.479990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.479990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.448426 (E_RNA)
where:
Base-Base interactions energy: -515.715
where: short stacking energy: -206.771
Base-Backbone interact. energy: -1.643
local terms energy: -234.090029
where:
bonds (distance) C4'-P energy: -43.729
bonds (distance) P-C4' energy: -44.189
flat angles C4'-P-C4' energy: -53.399
flat angles P-C4'-P energy: -34.337
tors. eta vs tors. theta energy: -58.436
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: 10, replica: 2
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -677.187713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.187713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.241517 (E_RNA)
where:
Base-Base interactions energy: -474.470
where: short stacking energy: -182.646
Base-Backbone interact. energy: -2.005
local terms energy: -202.766557
where:
bonds (distance) C4'-P energy: -45.398
bonds (distance) P-C4' energy: -40.256
flat angles C4'-P-C4' energy: -43.602
flat angles P-C4'-P energy: -22.993
tors. eta vs tors. theta energy: -50.517
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: 1, replica: 7
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -925.942491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.942491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.247492 (E_RNA)
where:
Base-Base interactions energy: -647.715
where: short stacking energy: -276.196
Base-Backbone interact. energy: -1.167
local terms energy: -277.364955
where:
bonds (distance) C4'-P energy: -53.011
bonds (distance) P-C4' energy: -49.242
flat angles C4'-P-C4' energy: -61.008
flat angles P-C4'-P energy: -35.526
tors. eta vs tors. theta energy: -78.578
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: 2, replica: 10
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -883.270488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.270488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.974138 (E_RNA)
where:
Base-Base interactions energy: -631.137
where: short stacking energy: -276.966
Base-Backbone interact. energy: -0.396
local terms energy: -252.441560
where:
bonds (distance) C4'-P energy: -43.403
bonds (distance) P-C4' energy: -46.184
flat angles C4'-P-C4' energy: -55.620
flat angles P-C4'-P energy: -33.284
tors. eta vs tors. theta energy: -73.950
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: 3, replica: 8
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -892.079739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.079739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.837619 (E_RNA)
where:
Base-Base interactions energy: -628.907
where: short stacking energy: -261.109
Base-Backbone interact. energy: -0.488
local terms energy: -263.442370
where:
bonds (distance) C4'-P energy: -45.096
bonds (distance) P-C4' energy: -46.527
flat angles C4'-P-C4' energy: -53.694
flat angles P-C4'-P energy: -41.446
tors. eta vs tors. theta energy: -76.679
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: 4, replica: 3
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -873.472023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.472023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.010410 (E_RNA)
where:
Base-Base interactions energy: -609.159
where: short stacking energy: -257.435
Base-Backbone interact. energy: -0.434
local terms energy: -264.416910
where:
bonds (distance) C4'-P energy: -46.843
bonds (distance) P-C4' energy: -47.994
flat angles C4'-P-C4' energy: -52.792
flat angles P-C4'-P energy: -43.332
tors. eta vs tors. theta energy: -73.456
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: 5, replica: 6
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -846.235800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.235800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.606635 (E_RNA)
where:
Base-Base interactions energy: -603.189
where: short stacking energy: -239.086
Base-Backbone interact. energy: 0.030
local terms energy: -243.448132
where:
bonds (distance) C4'-P energy: -43.118
bonds (distance) P-C4' energy: -49.449
flat angles C4'-P-C4' energy: -55.534
flat angles P-C4'-P energy: -32.055
tors. eta vs tors. theta energy: -63.292
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -811.100412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.100412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.497760 (E_RNA)
where:
Base-Base interactions energy: -576.805
where: short stacking energy: -245.378
Base-Backbone interact. energy: -2.086
local terms energy: -233.606379
where:
bonds (distance) C4'-P energy: -42.333
bonds (distance) P-C4' energy: -39.350
flat angles C4'-P-C4' energy: -50.087
flat angles P-C4'-P energy: -30.191
tors. eta vs tors. theta energy: -71.645
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: 7, replica: 9
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -799.266292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.266292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.330011 (E_RNA)
where:
Base-Base interactions energy: -567.921
where: short stacking energy: -241.292
Base-Backbone interact. energy: -1.330
local terms energy: -231.078354
where:
bonds (distance) C4'-P energy: -45.838
bonds (distance) P-C4' energy: -38.669
flat angles C4'-P-C4' energy: -45.519
flat angles P-C4'-P energy: -33.403
tors. eta vs tors. theta energy: -67.649
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: 5
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -729.363227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.363227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.743537 (E_RNA)
where:
Base-Base interactions energy: -499.615
where: short stacking energy: -194.688
Base-Backbone interact. energy: 1.381
local terms energy: -232.509015
where:
bonds (distance) C4'-P energy: -41.230
bonds (distance) P-C4' energy: -51.814
flat angles C4'-P-C4' energy: -41.260
flat angles P-C4'-P energy: -38.930
tors. eta vs tors. theta energy: -59.275
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: 4
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -685.468653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.468653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.098977 (E_RNA)
where:
Base-Base interactions energy: -486.499
where: short stacking energy: -192.779
Base-Backbone interact. energy: 0.498
local terms energy: -201.098269
where:
bonds (distance) C4'-P energy: -38.494
bonds (distance) P-C4' energy: -47.199
flat angles C4'-P-C4' energy: -52.164
flat angles P-C4'-P energy: -28.504
tors. eta vs tors. theta energy: -34.738
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: 10, replica: 2
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -684.901046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.901046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.962808 (E_RNA)
where:
Base-Base interactions energy: -495.884
where: short stacking energy: -202.042
Base-Backbone interact. energy: -1.022
local terms energy: -192.056486
where:
bonds (distance) C4'-P energy: -44.025
bonds (distance) P-C4' energy: -32.060
flat angles C4'-P-C4' energy: -43.041
flat angles P-C4'-P energy: -24.160
tors. eta vs tors. theta energy: -48.771
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: 1, replica: 7
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -927.024064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.024064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.505336 (E_RNA)
where:
Base-Base interactions energy: -640.920
where: short stacking energy: -267.062
Base-Backbone interact. energy: -0.046
local terms energy: -286.539918
where:
bonds (distance) C4'-P energy: -61.451
bonds (distance) P-C4' energy: -52.604
flat angles C4'-P-C4' energy: -64.243
flat angles P-C4'-P energy: -32.953
tors. eta vs tors. theta energy: -75.289
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: 2, replica: 10
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -904.904407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.904407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.681294 (E_RNA)
where:
Base-Base interactions energy: -628.597
where: short stacking energy: -265.223
Base-Backbone interact. energy: -0.534
local terms energy: -276.550326
where:
bonds (distance) C4'-P energy: -54.597
bonds (distance) P-C4' energy: -47.468
flat angles C4'-P-C4' energy: -60.654
flat angles P-C4'-P energy: -43.116
tors. eta vs tors. theta energy: -70.716
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -893.827808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.827808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.387994 (E_RNA)
where:
Base-Base interactions energy: -618.952
where: short stacking energy: -269.602
Base-Backbone interact. energy: -1.025
local terms energy: -274.411457
where:
bonds (distance) C4'-P energy: -53.921
bonds (distance) P-C4' energy: -50.610
flat angles C4'-P-C4' energy: -53.535
flat angles P-C4'-P energy: -38.150
tors. eta vs tors. theta energy: -78.196
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: 3
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -876.173057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.173057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.734093 (E_RNA)
where:
Base-Base interactions energy: -607.787
where: short stacking energy: -256.156
Base-Backbone interact. energy: -0.157
local terms energy: -268.789836
where:
bonds (distance) C4'-P energy: -42.485
bonds (distance) P-C4' energy: -50.727
flat angles C4'-P-C4' energy: -59.109
flat angles P-C4'-P energy: -39.414
tors. eta vs tors. theta energy: -77.054
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: 6
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -854.242726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.242726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.926817 (E_RNA)
where:
Base-Base interactions energy: -608.232
where: short stacking energy: -244.015
Base-Backbone interact. energy: -0.802
local terms energy: -245.893180
where:
bonds (distance) C4'-P energy: -45.145
bonds (distance) P-C4' energy: -38.304
flat angles C4'-P-C4' energy: -52.438
flat angles P-C4'-P energy: -40.649
tors. eta vs tors. theta energy: -69.357
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: 1
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -778.324601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.324601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.864661 (E_RNA)
where:
Base-Base interactions energy: -544.862
where: short stacking energy: -228.762
Base-Backbone interact. energy: 6.867
local terms energy: -240.869389
where:
bonds (distance) C4'-P energy: -51.500
bonds (distance) P-C4' energy: -52.138
flat angles C4'-P-C4' energy: -46.312
flat angles P-C4'-P energy: -35.053
tors. eta vs tors. theta energy: -55.867
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: 7, replica: 9
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -787.941811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.941811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.692372 (E_RNA)
where:
Base-Base interactions energy: -545.589
where: short stacking energy: -207.620
Base-Backbone interact. energy: -1.016
local terms energy: -242.087977
where:
bonds (distance) C4'-P energy: -49.145
bonds (distance) P-C4' energy: -45.140
flat angles C4'-P-C4' energy: -48.616
flat angles P-C4'-P energy: -33.370
tors. eta vs tors. theta energy: -65.817
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -746.946264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.946264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.701193 (E_RNA)
where:
Base-Base interactions energy: -551.434
where: short stacking energy: -226.518
Base-Backbone interact. energy: -1.670
local terms energy: -194.596700
where:
bonds (distance) C4'-P energy: -32.274
bonds (distance) P-C4' energy: -40.535
flat angles C4'-P-C4' energy: -41.573
flat angles P-C4'-P energy: -25.764
tors. eta vs tors. theta energy: -54.452
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: 9, replica: 2
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -710.900372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.900372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.796438 (E_RNA)
where:
Base-Base interactions energy: -490.193
where: short stacking energy: -196.228
Base-Backbone interact. energy: -1.273
local terms energy: -220.330047
where:
bonds (distance) C4'-P energy: -46.447
bonds (distance) P-C4' energy: -43.740
flat angles C4'-P-C4' energy: -48.581
flat angles P-C4'-P energy: -34.421
tors. eta vs tors. theta energy: -47.141
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: 10, replica: 4
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -633.512496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.512496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.864813 (E_RNA)
where:
Base-Base interactions energy: -448.848
where: short stacking energy: -178.735
Base-Backbone interact. energy: -1.168
local terms energy: -185.849624
where:
bonds (distance) C4'-P energy: -29.131
bonds (distance) P-C4' energy: -35.384
flat angles C4'-P-C4' energy: -43.595
flat angles P-C4'-P energy: -33.843
tors. eta vs tors. theta energy: -43.898
Dist. restrs. and SS energy: 2.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -927.329554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.329554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.677000 (E_RNA)
where:
Base-Base interactions energy: -651.550
where: short stacking energy: -271.576
Base-Backbone interact. energy: -1.246
local terms energy: -274.881439
where:
bonds (distance) C4'-P energy: -48.682
bonds (distance) P-C4' energy: -50.997
flat angles C4'-P-C4' energy: -56.515
flat angles P-C4'-P energy: -38.356
tors. eta vs tors. theta energy: -80.332
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -898.574110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.574110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.283103 (E_RNA)
where:
Base-Base interactions energy: -627.599
where: short stacking energy: -260.731
Base-Backbone interact. energy: -0.233
local terms energy: -271.450436
where:
bonds (distance) C4'-P energy: -49.920
bonds (distance) P-C4' energy: -44.612
flat angles C4'-P-C4' energy: -58.715
flat angles P-C4'-P energy: -44.615
tors. eta vs tors. theta energy: -73.588
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -888.396745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.396745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.732597 (E_RNA)
where:
Base-Base interactions energy: -625.110
where: short stacking energy: -248.725
Base-Backbone interact. energy: -0.418
local terms energy: -263.204251
where:
bonds (distance) C4'-P energy: -45.734
bonds (distance) P-C4' energy: -50.469
flat angles C4'-P-C4' energy: -59.885
flat angles P-C4'-P energy: -35.540
tors. eta vs tors. theta energy: -71.576
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: 3
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -852.445241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.445241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.824501 (E_RNA)
where:
Base-Base interactions energy: -610.505
where: short stacking energy: -253.597
Base-Backbone interact. energy: -0.803
local terms energy: -241.517167
where:
bonds (distance) C4'-P energy: -52.191
bonds (distance) P-C4' energy: -44.042
flat angles C4'-P-C4' energy: -51.324
flat angles P-C4'-P energy: -26.444
tors. eta vs tors. theta energy: -67.517
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: 5, replica: 6
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -839.912937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.912937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.042324 (E_RNA)
where:
Base-Base interactions energy: -593.293
where: short stacking energy: -242.352
Base-Backbone interact. energy: -0.386
local terms energy: -247.363313
where:
bonds (distance) C4'-P energy: -46.251
bonds (distance) P-C4' energy: -45.571
flat angles C4'-P-C4' energy: -50.900
flat angles P-C4'-P energy: -36.164
tors. eta vs tors. theta energy: -68.477
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: 6, replica: 9
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -818.617206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.617206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.710433 (E_RNA)
where:
Base-Base interactions energy: -562.111
where: short stacking energy: -228.565
Base-Backbone interact. energy: -0.774
local terms energy: -255.825408
where:
bonds (distance) C4'-P energy: -49.055
bonds (distance) P-C4' energy: -44.499
flat angles C4'-P-C4' energy: -51.823
flat angles P-C4'-P energy: -45.008
tors. eta vs tors. theta energy: -65.441
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -793.834080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.834080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.313316 (E_RNA)
where:
Base-Base interactions energy: -554.444
where: short stacking energy: -231.352
Base-Backbone interact. energy: 1.215
local terms energy: -241.084724
where:
bonds (distance) C4'-P energy: -51.367
bonds (distance) P-C4' energy: -39.235
flat angles C4'-P-C4' energy: -59.145
flat angles P-C4'-P energy: -25.740
tors. eta vs tors. theta energy: -65.598
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -706.455899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.455899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.191415 (E_RNA)
where:
Base-Base interactions energy: -490.668
where: short stacking energy: -206.726
Base-Backbone interact. energy: -1.661
local terms energy: -217.862530
where:
bonds (distance) C4'-P energy: -35.012
bonds (distance) P-C4' energy: -36.580
flat angles C4'-P-C4' energy: -58.911
flat angles P-C4'-P energy: -24.744
tors. eta vs tors. theta energy: -62.616
Dist. restrs. and SS energy: 3.736 (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: 5
=====================================
Write number: 315
Temperature: 1.300000
Total energy: -726.506949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.506949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.533969 (E_RNA)
where:
Base-Base interactions energy: -533.283
where: short stacking energy: -216.931
Base-Backbone interact. energy: -0.872
local terms energy: -193.378505
where:
bonds (distance) C4'-P energy: -37.225
bonds (distance) P-C4' energy: -28.738
flat angles C4'-P-C4' energy: -48.312
flat angles P-C4'-P energy: -23.600
tors. eta vs tors. theta energy: -55.504
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: 10, replica: 4
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -664.167520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.167520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.595634 (E_RNA)
where:
Base-Base interactions energy: -498.053
where: short stacking energy: -195.106
Base-Backbone interact. energy: -0.721
local terms energy: -167.822414
where:
bonds (distance) C4'-P energy: -44.480
bonds (distance) P-C4' energy: -30.931
flat angles C4'-P-C4' energy: -36.058
flat angles P-C4'-P energy: -7.543
tors. eta vs tors. theta energy: -48.810
Dist. restrs. and SS energy: 2.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -929.020452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.020452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.760575 (E_RNA)
where:
Base-Base interactions energy: -660.527
where: short stacking energy: -267.458
Base-Backbone interact. energy: -0.036
local terms energy: -269.198001
where:
bonds (distance) C4'-P energy: -51.643
bonds (distance) P-C4' energy: -45.073
flat angles C4'-P-C4' energy: -55.920
flat angles P-C4'-P energy: -39.964
tors. eta vs tors. theta energy: -76.598
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: 316
Temperature: 0.950000
Total energy: -886.099028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.099028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.708753 (E_RNA)
where:
Base-Base interactions energy: -612.597
where: short stacking energy: -255.922
Base-Backbone interact. energy: -1.727
local terms energy: -272.384257
where:
bonds (distance) C4'-P energy: -50.838
bonds (distance) P-C4' energy: -48.624
flat angles C4'-P-C4' energy: -61.336
flat angles P-C4'-P energy: -39.429
tors. eta vs tors. theta energy: -72.158
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: 10
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -891.174565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.174565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.721490 (E_RNA)
where:
Base-Base interactions energy: -627.719
where: short stacking energy: -262.613
Base-Backbone interact. energy: -0.358
local terms energy: -263.644606
where:
bonds (distance) C4'-P energy: -51.158
bonds (distance) P-C4' energy: -47.899
flat angles C4'-P-C4' energy: -56.705
flat angles P-C4'-P energy: -30.103
tors. eta vs tors. theta energy: -77.779
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: 4, replica: 3
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -865.028588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.028588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.340670 (E_RNA)
where:
Base-Base interactions energy: -597.407
where: short stacking energy: -247.249
Base-Backbone interact. energy: -0.344
local terms energy: -267.589280
where:
bonds (distance) C4'-P energy: -44.492
bonds (distance) P-C4' energy: -52.249
flat angles C4'-P-C4' energy: -59.364
flat angles P-C4'-P energy: -35.611
tors. eta vs tors. theta energy: -75.874
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -826.013572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.013572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.427510 (E_RNA)
where:
Base-Base interactions energy: -587.955
where: short stacking energy: -251.264
Base-Backbone interact. energy: -0.639
local terms energy: -239.833462
where:
bonds (distance) C4'-P energy: -50.408
bonds (distance) P-C4' energy: -44.680
flat angles C4'-P-C4' energy: -50.566
flat angles P-C4'-P energy: -25.452
tors. eta vs tors. theta energy: -68.728
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: 6, replica: 9
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -813.543115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.543115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.283209 (E_RNA)
where:
Base-Base interactions energy: -581.672
where: short stacking energy: -249.774
Base-Backbone interact. energy: -0.771
local terms energy: -231.840580
where:
bonds (distance) C4'-P energy: -37.891
bonds (distance) P-C4' energy: -48.608
flat angles C4'-P-C4' energy: -43.892
flat angles P-C4'-P energy: -33.329
tors. eta vs tors. theta energy: -68.121
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -784.496440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.496440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.953588 (E_RNA)
where:
Base-Base interactions energy: -568.409
where: short stacking energy: -236.632
Base-Backbone interact. energy: -1.131
local terms energy: -215.412820
where:
bonds (distance) C4'-P energy: -40.459
bonds (distance) P-C4' energy: -32.119
flat angles C4'-P-C4' energy: -49.505
flat angles P-C4'-P energy: -33.533
tors. eta vs tors. theta energy: -59.796
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: 8, replica: 2
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -725.543970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.543970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.290109 (E_RNA)
where:
Base-Base interactions energy: -501.955
where: short stacking energy: -208.601
Base-Backbone interact. energy: -1.208
local terms energy: -226.127334
where:
bonds (distance) C4'-P energy: -41.759
bonds (distance) P-C4' energy: -53.048
flat angles C4'-P-C4' energy: -46.975
flat angles P-C4'-P energy: -28.609
tors. eta vs tors. theta energy: -55.737
Dist. restrs. and SS energy: 3.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -692.314645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.314645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.252825 (E_RNA)
where:
Base-Base interactions energy: -505.413
where: short stacking energy: -193.997
Base-Backbone interact. energy: -1.797
local terms energy: -186.043488
where:
bonds (distance) C4'-P energy: -39.478
bonds (distance) P-C4' energy: -35.219
flat angles C4'-P-C4' energy: -44.418
flat angles P-C4'-P energy: -20.096
tors. eta vs tors. theta energy: -46.833
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -681.582373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.582373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.122184 (E_RNA)
where:
Base-Base interactions energy: -488.118
where: short stacking energy: -181.559
Base-Backbone interact. energy: -0.865
local terms energy: -193.139664
where:
bonds (distance) C4'-P energy: -39.239
bonds (distance) P-C4' energy: -42.592
flat angles C4'-P-C4' energy: -38.865
flat angles P-C4'-P energy: -26.823
tors. eta vs tors. theta energy: -45.621
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: 1, replica: 7
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -939.941362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.941362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.689201 (E_RNA)
where:
Base-Base interactions energy: -654.776
where: short stacking energy: -274.329
Base-Backbone interact. energy: -0.164
local terms energy: -285.749092
where:
bonds (distance) C4'-P energy: -46.735
bonds (distance) P-C4' energy: -57.344
flat angles C4'-P-C4' energy: -60.906
flat angles P-C4'-P energy: -35.065
tors. eta vs tors. theta energy: -85.699
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: 10
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -899.328654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.328654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.500129 (E_RNA)
where:
Base-Base interactions energy: -648.310
where: short stacking energy: -271.511
Base-Backbone interact. energy: -0.347
local terms energy: -250.843097
where:
bonds (distance) C4'-P energy: -54.837
bonds (distance) P-C4' energy: -37.438
flat angles C4'-P-C4' energy: -57.081
flat angles P-C4'-P energy: -23.759
tors. eta vs tors. theta energy: -77.728
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -899.774840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.774840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.089335 (E_RNA)
where:
Base-Base interactions energy: -630.380
where: short stacking energy: -264.439
Base-Backbone interact. energy: 0.199
local terms energy: -269.907626
where:
bonds (distance) C4'-P energy: -43.660
bonds (distance) P-C4' energy: -57.812
flat angles C4'-P-C4' energy: -56.830
flat angles P-C4'-P energy: -37.992
tors. eta vs tors. theta energy: -73.615
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -870.467512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.467512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.052680 (E_RNA)
where:
Base-Base interactions energy: -612.469
where: short stacking energy: -256.020
Base-Backbone interact. energy: -0.033
local terms energy: -258.551093
where:
bonds (distance) C4'-P energy: -46.730
bonds (distance) P-C4' energy: -54.516
flat angles C4'-P-C4' energy: -55.534
flat angles P-C4'-P energy: -31.604
tors. eta vs tors. theta energy: -70.168
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: 5, replica: 6
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -827.273704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.273704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.328017 (E_RNA)
where:
Base-Base interactions energy: -581.135
where: short stacking energy: -253.516
Base-Backbone interact. energy: -0.713
local terms energy: -246.480654
where:
bonds (distance) C4'-P energy: -42.368
bonds (distance) P-C4' energy: -44.743
flat angles C4'-P-C4' energy: -56.099
flat angles P-C4'-P energy: -36.400
tors. eta vs tors. theta energy: -66.871
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: 6, replica: 1
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -789.020316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.020316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.850119 (E_RNA)
where:
Base-Base interactions energy: -560.376
where: short stacking energy: -221.848
Base-Backbone interact. energy: -0.383
local terms energy: -229.091019
where:
bonds (distance) C4'-P energy: -31.655
bonds (distance) P-C4' energy: -44.304
flat angles C4'-P-C4' energy: -55.275
flat angles P-C4'-P energy: -35.367
tors. eta vs tors. theta energy: -62.491
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -770.543165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.543165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.912865 (E_RNA)
where:
Base-Base interactions energy: -556.949
where: short stacking energy: -228.514
Base-Backbone interact. energy: -0.683
local terms energy: -214.280569
where:
bonds (distance) C4'-P energy: -39.479
bonds (distance) P-C4' energy: -40.848
flat angles C4'-P-C4' energy: -52.293
flat angles P-C4'-P energy: -25.753
tors. eta vs tors. theta energy: -55.907
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: 8, replica: 4
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -745.501713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.501713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.506760 (E_RNA)
where:
Base-Base interactions energy: -509.445
where: short stacking energy: -205.435
Base-Backbone interact. energy: 0.653
local terms energy: -237.715207
where:
bonds (distance) C4'-P energy: -49.292
bonds (distance) P-C4' energy: -44.627
flat angles C4'-P-C4' energy: -53.514
flat angles P-C4'-P energy: -30.943
tors. eta vs tors. theta energy: -59.339
Dist. restrs. and SS energy: 1.005 (S_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: 317
Temperature: 1.300000
Total energy: -714.956117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.956117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.241008 (E_RNA)
where:
Base-Base interactions energy: -501.201
where: short stacking energy: -200.113
Base-Backbone interact. energy: -1.001
local terms energy: -218.039703
where:
bonds (distance) C4'-P energy: -33.358
bonds (distance) P-C4' energy: -51.951
flat angles C4'-P-C4' energy: -51.947
flat angles P-C4'-P energy: -35.271
tors. eta vs tors. theta energy: -45.512
Dist. restrs. and SS energy: 5.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -655.167327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.167327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.397416 (E_RNA)
where:
Base-Base interactions energy: -445.614
where: short stacking energy: -182.547
Base-Backbone interact. energy: -1.988
local terms energy: -210.795950
where:
bonds (distance) C4'-P energy: -44.339
bonds (distance) P-C4' energy: -43.682
flat angles C4'-P-C4' energy: -55.043
flat angles P-C4'-P energy: -26.525
tors. eta vs tors. theta energy: -41.207
Dist. restrs. and SS energy: 3.230 (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: 10
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -902.946735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.946735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.675974 (E_RNA)
where:
Base-Base interactions energy: -631.679
where: short stacking energy: -265.702
Base-Backbone interact. energy: -0.367
local terms energy: -271.629822
where:
bonds (distance) C4'-P energy: -48.286
bonds (distance) P-C4' energy: -61.028
flat angles C4'-P-C4' energy: -61.056
flat angles P-C4'-P energy: -27.315
tors. eta vs tors. theta energy: -73.945
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -899.444091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.444091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.128059 (E_RNA)
where:
Base-Base interactions energy: -628.025
where: short stacking energy: -255.202
Base-Backbone interact. energy: -1.253
local terms energy: -270.850405
where:
bonds (distance) C4'-P energy: -52.434
bonds (distance) P-C4' energy: -49.298
flat angles C4'-P-C4' energy: -47.577
flat angles P-C4'-P energy: -43.541
tors. eta vs tors. theta energy: -78.001
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: 3, replica: 3
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -881.855447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.855447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.444899 (E_RNA)
where:
Base-Base interactions energy: -615.558
where: short stacking energy: -253.040
Base-Backbone interact. energy: -1.498
local terms energy: -265.388192
where:
bonds (distance) C4'-P energy: -52.265
bonds (distance) P-C4' energy: -55.994
flat angles C4'-P-C4' energy: -50.706
flat angles P-C4'-P energy: -31.900
tors. eta vs tors. theta energy: -74.523
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -878.399884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.399884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.530977 (E_RNA)
where:
Base-Base interactions energy: -615.651
where: short stacking energy: -248.142
Base-Backbone interact. energy: -0.364
local terms energy: -263.516323
where:
bonds (distance) C4'-P energy: -54.628
bonds (distance) P-C4' energy: -52.374
flat angles C4'-P-C4' energy: -52.346
flat angles P-C4'-P energy: -35.692
tors. eta vs tors. theta energy: -68.476
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: 318
Temperature: 1.100000
Total energy: -807.067601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.067601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.936714 (E_RNA)
where:
Base-Base interactions energy: -592.704
where: short stacking energy: -237.891
Base-Backbone interact. energy: -2.670
local terms energy: -212.563063
where:
bonds (distance) C4'-P energy: -37.322
bonds (distance) P-C4' energy: -38.330
flat angles C4'-P-C4' energy: -42.572
flat angles P-C4'-P energy: -40.383
tors. eta vs tors. theta energy: -53.957
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -830.714543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.714543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.581187 (E_RNA)
where:
Base-Base interactions energy: -568.910
where: short stacking energy: -230.040
Base-Backbone interact. energy: -0.429
local terms energy: -262.241673
where:
bonds (distance) C4'-P energy: -51.165
bonds (distance) P-C4' energy: -54.987
flat angles C4'-P-C4' energy: -50.191
flat angles P-C4'-P energy: -39.752
tors. eta vs tors. theta energy: -66.146
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: 9
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -780.599939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.599939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.836306 (E_RNA)
where:
Base-Base interactions energy: -555.664
where: short stacking energy: -224.673
Base-Backbone interact. energy: -0.380
local terms energy: -227.791430
where:
bonds (distance) C4'-P energy: -35.847
bonds (distance) P-C4' energy: -48.209
flat angles C4'-P-C4' energy: -46.608
flat angles P-C4'-P energy: -35.712
tors. eta vs tors. theta energy: -61.416
Dist. restrs. and SS energy: 3.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -790.616020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.616020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.440905 (E_RNA)
where:
Base-Base interactions energy: -554.326
where: short stacking energy: -215.541
Base-Backbone interact. energy: -1.347
local terms energy: -235.767749
where:
bonds (distance) C4'-P energy: -41.063
bonds (distance) P-C4' energy: -43.420
flat angles C4'-P-C4' energy: -56.494
flat angles P-C4'-P energy: -38.296
tors. eta vs tors. theta energy: -56.495
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: 9, replica: 5
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -701.862982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.862982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.723820 (E_RNA)
where:
Base-Base interactions energy: -516.061
where: short stacking energy: -218.901
Base-Backbone interact. energy: -0.510
local terms energy: -190.153100
where:
bonds (distance) C4'-P energy: -36.432
bonds (distance) P-C4' energy: -39.019
flat angles C4'-P-C4' energy: -37.886
flat angles P-C4'-P energy: -26.437
tors. eta vs tors. theta energy: -50.380
Dist. restrs. and SS energy: 4.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -661.574033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.574033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.129500 (E_RNA)
where:
Base-Base interactions energy: -463.623
where: short stacking energy: -179.513
Base-Backbone interact. energy: -0.649
local terms energy: -200.857725
where:
bonds (distance) C4'-P energy: -38.793
bonds (distance) P-C4' energy: -45.609
flat angles C4'-P-C4' energy: -43.510
flat angles P-C4'-P energy: -29.262
tors. eta vs tors. theta energy: -43.684
Dist. restrs. and SS energy: 3.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -917.697459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.697459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.520260 (E_RNA)
where:
Base-Base interactions energy: -635.652
where: short stacking energy: -256.421
Base-Backbone interact. energy: -0.705
local terms energy: -282.163322
where:
bonds (distance) C4'-P energy: -49.049
bonds (distance) P-C4' energy: -51.679
flat angles C4'-P-C4' energy: -63.493
flat angles P-C4'-P energy: -41.773
tors. eta vs tors. theta energy: -76.169
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: 2, replica: 3
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -900.995494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.995494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.457876 (E_RNA)
where:
Base-Base interactions energy: -636.004
where: short stacking energy: -262.848
Base-Backbone interact. energy: 0.556
local terms energy: -266.010523
where:
bonds (distance) C4'-P energy: -53.576
bonds (distance) P-C4' energy: -54.251
flat angles C4'-P-C4' energy: -52.089
flat angles P-C4'-P energy: -32.500
tors. eta vs tors. theta energy: -73.595
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: 3, replica: 7
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -888.283228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.283228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.833479 (E_RNA)
where:
Base-Base interactions energy: -615.326
where: short stacking energy: -252.046
Base-Backbone interact. energy: -1.146
local terms energy: -272.361279
where:
bonds (distance) C4'-P energy: -53.434
bonds (distance) P-C4' energy: -54.658
flat angles C4'-P-C4' energy: -57.078
flat angles P-C4'-P energy: -34.801
tors. eta vs tors. theta energy: -72.391
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: 4, replica: 8
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -874.205675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.205675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.907707 (E_RNA)
where:
Base-Base interactions energy: -599.899
where: short stacking energy: -252.218
Base-Backbone interact. energy: -0.768
local terms energy: -274.240251
where:
bonds (distance) C4'-P energy: -58.014
bonds (distance) P-C4' energy: -50.065
flat angles C4'-P-C4' energy: -51.311
flat angles P-C4'-P energy: -36.767
tors. eta vs tors. theta energy: -78.083
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: 1
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -798.320956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.320956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.227508 (E_RNA)
where:
Base-Base interactions energy: -555.145
where: short stacking energy: -220.419
Base-Backbone interact. energy: -1.265
local terms energy: -242.818193
where:
bonds (distance) C4'-P energy: -53.392
bonds (distance) P-C4' energy: -49.567
flat angles C4'-P-C4' energy: -53.049
flat angles P-C4'-P energy: -31.336
tors. eta vs tors. theta energy: -55.474
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: 6, replica: 9
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -809.946642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.946642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.622273 (E_RNA)
where:
Base-Base interactions energy: -576.183
where: short stacking energy: -227.170
Base-Backbone interact. energy: -0.851
local terms energy: -233.588324
where:
bonds (distance) C4'-P energy: -46.794
bonds (distance) P-C4' energy: -47.164
flat angles C4'-P-C4' energy: -51.767
flat angles P-C4'-P energy: -27.446
tors. eta vs tors. theta energy: -60.418
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -825.168879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.168879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.310796 (E_RNA)
where:
Base-Base interactions energy: -576.482
where: short stacking energy: -237.849
Base-Backbone interact. energy: 2.305
local terms energy: -252.133978
where:
bonds (distance) C4'-P energy: -48.011
bonds (distance) P-C4' energy: -38.321
flat angles C4'-P-C4' energy: -53.507
flat angles P-C4'-P energy: -37.650
tors. eta vs tors. theta energy: -74.646
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: 8, replica: 5
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -749.720939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.720939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.369445 (E_RNA)
where:
Base-Base interactions energy: -536.041
where: short stacking energy: -217.065
Base-Backbone interact. energy: -0.729
local terms energy: -216.599370
where:
bonds (distance) C4'-P energy: -36.579
bonds (distance) P-C4' energy: -44.892
flat angles C4'-P-C4' energy: -44.667
flat angles P-C4'-P energy: -29.525
tors. eta vs tors. theta energy: -60.937
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: 9, replica: 4
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -706.691261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.691261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.211418 (E_RNA)
where:
Base-Base interactions energy: -505.455
where: short stacking energy: -203.286
Base-Backbone interact. energy: -1.077
local terms energy: -200.679108
where:
bonds (distance) C4'-P energy: -34.845
bonds (distance) P-C4' energy: -48.522
flat angles C4'-P-C4' energy: -40.620
flat angles P-C4'-P energy: -24.651
tors. eta vs tors. theta energy: -52.041
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: 10, replica: 2
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -675.786843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.786843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.137944 (E_RNA)
where:
Base-Base interactions energy: -485.346
where: short stacking energy: -199.831
Base-Backbone interact. energy: -1.880
local terms energy: -190.911755
where:
bonds (distance) C4'-P energy: -29.869
bonds (distance) P-C4' energy: -39.758
flat angles C4'-P-C4' energy: -41.865
flat angles P-C4'-P energy: -27.061
tors. eta vs tors. theta energy: -52.359
Dist. restrs. and SS energy: 2.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -921.882160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.882160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.045298 (E_RNA)
where:
Base-Base interactions energy: -649.246
where: short stacking energy: -266.611
Base-Backbone interact. energy: -0.358
local terms energy: -272.442029
where:
bonds (distance) C4'-P energy: -46.559
bonds (distance) P-C4' energy: -53.494
flat angles C4'-P-C4' energy: -55.792
flat angles P-C4'-P energy: -39.638
tors. eta vs tors. theta energy: -76.960
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -881.288932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.288932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.575686 (E_RNA)
where:
Base-Base interactions energy: -622.858
where: short stacking energy: -254.396
Base-Backbone interact. energy: -0.190
local terms energy: -259.527821
where:
bonds (distance) C4'-P energy: -40.694
bonds (distance) P-C4' energy: -52.298
flat angles C4'-P-C4' energy: -59.371
flat angles P-C4'-P energy: -34.972
tors. eta vs tors. theta energy: -72.193
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: 3, replica: 7
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -903.968754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.968754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.559689 (E_RNA)
where:
Base-Base interactions energy: -629.253
where: short stacking energy: -263.029
Base-Backbone interact. energy: -0.435
local terms energy: -275.872261
where:
bonds (distance) C4'-P energy: -50.130
bonds (distance) P-C4' energy: -57.446
flat angles C4'-P-C4' energy: -54.467
flat angles P-C4'-P energy: -39.957
tors. eta vs tors. theta energy: -73.872
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: 4, replica: 8
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -875.763335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.763335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.001997 (E_RNA)
where:
Base-Base interactions energy: -616.447
where: short stacking energy: -250.153
Base-Backbone interact. energy: -1.398
local terms energy: -258.157367
where:
bonds (distance) C4'-P energy: -47.614
bonds (distance) P-C4' energy: -44.144
flat angles C4'-P-C4' energy: -53.653
flat angles P-C4'-P energy: -39.464
tors. eta vs tors. theta energy: -73.282
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -831.269443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.269443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.007743 (E_RNA)
where:
Base-Base interactions energy: -599.553
where: short stacking energy: -245.208
Base-Backbone interact. energy: -1.870
local terms energy: -230.584530
where:
bonds (distance) C4'-P energy: -43.760
bonds (distance) P-C4' energy: -44.983
flat angles C4'-P-C4' energy: -46.375
flat angles P-C4'-P energy: -34.270
tors. eta vs tors. theta energy: -61.196
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -795.012799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.012799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.227472 (E_RNA)
where:
Base-Base interactions energy: -546.135
where: short stacking energy: -208.754
Base-Backbone interact. energy: 3.323
local terms energy: -253.415441
where:
bonds (distance) C4'-P energy: -52.817
bonds (distance) P-C4' energy: -50.674
flat angles C4'-P-C4' energy: -48.610
flat angles P-C4'-P energy: -37.314
tors. eta vs tors. theta energy: -63.999
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: 6
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -804.813955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.813955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.148820 (E_RNA)
where:
Base-Base interactions energy: -577.136
where: short stacking energy: -229.213
Base-Backbone interact. energy: -1.409
local terms energy: -226.603527
where:
bonds (distance) C4'-P energy: -44.691
bonds (distance) P-C4' energy: -47.301
flat angles C4'-P-C4' energy: -54.770
flat angles P-C4'-P energy: -15.535
tors. eta vs tors. theta energy: -64.307
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -720.219234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.219234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.864626 (E_RNA)
where:
Base-Base interactions energy: -488.456
where: short stacking energy: -202.229
Base-Backbone interact. energy: -0.088
local terms energy: -234.320381
where:
bonds (distance) C4'-P energy: -45.591
bonds (distance) P-C4' energy: -40.961
flat angles C4'-P-C4' energy: -50.837
flat angles P-C4'-P energy: -39.362
tors. eta vs tors. theta energy: -57.569
Dist. restrs. and SS energy: 2.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -731.744465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.744465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.428794 (E_RNA)
where:
Base-Base interactions energy: -523.267
where: short stacking energy: -196.046
Base-Backbone interact. energy: -0.817
local terms energy: -208.344460
where:
bonds (distance) C4'-P energy: -41.101
bonds (distance) P-C4' energy: -54.584
flat angles C4'-P-C4' energy: -47.121
flat angles P-C4'-P energy: -14.833
tors. eta vs tors. theta energy: -50.706
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: 10, replica: 2
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -696.910495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.910495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.396236 (E_RNA)
where:
Base-Base interactions energy: -488.917
where: short stacking energy: -191.344
Base-Backbone interact. energy: -0.514
local terms energy: -213.964551
where:
bonds (distance) C4'-P energy: -48.826
bonds (distance) P-C4' energy: -30.559
flat angles C4'-P-C4' energy: -45.623
flat angles P-C4'-P energy: -34.325
tors. eta vs tors. theta energy: -54.631
Dist. restrs. and SS energy: 6.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -936.618527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.618527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.745675 (E_RNA)
where:
Base-Base interactions energy: -657.441
where: short stacking energy: -282.257
Base-Backbone interact. energy: -0.519
local terms energy: -279.786196
where:
bonds (distance) C4'-P energy: -49.069
bonds (distance) P-C4' energy: -48.427
flat angles C4'-P-C4' energy: -58.885
flat angles P-C4'-P energy: -44.224
tors. eta vs tors. theta energy: -79.182
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: 2, replica: 7
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -928.120928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.120928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.777640 (E_RNA)
where:
Base-Base interactions energy: -646.263
where: short stacking energy: -275.935
Base-Backbone interact. energy: -0.267
local terms energy: -282.248191
where:
bonds (distance) C4'-P energy: -53.847
bonds (distance) P-C4' energy: -56.609
flat angles C4'-P-C4' energy: -53.975
flat angles P-C4'-P energy: -45.014
tors. eta vs tors. theta energy: -72.803
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -906.114746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.114746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.279838 (E_RNA)
where:
Base-Base interactions energy: -621.779
where: short stacking energy: -270.992
Base-Backbone interact. energy: -0.114
local terms energy: -284.386305
where:
bonds (distance) C4'-P energy: -48.320
bonds (distance) P-C4' energy: -46.309
flat angles C4'-P-C4' energy: -60.605
flat angles P-C4'-P energy: -47.848
tors. eta vs tors. theta energy: -81.305
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -878.641991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.641991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.385684 (E_RNA)
where:
Base-Base interactions energy: -612.022
where: short stacking energy: -242.747
Base-Backbone interact. energy: -0.953
local terms energy: -266.410533
where:
bonds (distance) C4'-P energy: -44.181
bonds (distance) P-C4' energy: -56.117
flat angles C4'-P-C4' energy: -54.834
flat angles P-C4'-P energy: -41.910
tors. eta vs tors. theta energy: -69.369
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: -827.848760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.848760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.358027 (E_RNA)
where:
Base-Base interactions energy: -591.934
where: short stacking energy: -240.320
Base-Backbone interact. energy: -0.559
local terms energy: -235.864748
where:
bonds (distance) C4'-P energy: -43.105
bonds (distance) P-C4' energy: -40.330
flat angles C4'-P-C4' energy: -48.696
flat angles P-C4'-P energy: -35.281
tors. eta vs tors. theta energy: -68.452
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: 6, replica: 6
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -812.550200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.550200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.387577 (E_RNA)
where:
Base-Base interactions energy: -574.238
where: short stacking energy: -230.139
Base-Backbone interact. energy: -0.994
local terms energy: -238.154845
where:
bonds (distance) C4'-P energy: -48.031
bonds (distance) P-C4' energy: -48.631
flat angles C4'-P-C4' energy: -43.645
flat angles P-C4'-P energy: -34.126
tors. eta vs tors. theta energy: -63.722
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -761.939793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.939793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.364357 (E_RNA)
where:
Base-Base interactions energy: -544.739
where: short stacking energy: -225.196
Base-Backbone interact. energy: -0.791
local terms energy: -216.835066
where:
bonds (distance) C4'-P energy: -40.722
bonds (distance) P-C4' energy: -42.147
flat angles C4'-P-C4' energy: -51.559
flat angles P-C4'-P energy: -23.800
tors. eta vs tors. theta energy: -58.607
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -757.569071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.569071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.982389 (E_RNA)
where:
Base-Base interactions energy: -541.622
where: short stacking energy: -231.899
Base-Backbone interact. energy: 1.942
local terms energy: -219.302229
where:
bonds (distance) C4'-P energy: -41.878
bonds (distance) P-C4' energy: -38.986
flat angles C4'-P-C4' energy: -45.662
flat angles P-C4'-P energy: -29.330
tors. eta vs tors. theta energy: -63.445
Dist. restrs. and SS energy: 1.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -727.701796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.701796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.274765 (E_RNA)
where:
Base-Base interactions energy: -516.277
where: short stacking energy: -204.028
Base-Backbone interact. energy: -1.321
local terms energy: -211.677134
where:
bonds (distance) C4'-P energy: -41.411
bonds (distance) P-C4' energy: -38.516
flat angles C4'-P-C4' energy: -44.046
flat angles P-C4'-P energy: -25.327
tors. eta vs tors. theta energy: -62.378
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: 2
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -710.161162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.161162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.411563 (E_RNA)
where:
Base-Base interactions energy: -517.900
where: short stacking energy: -204.168
Base-Backbone interact. energy: -0.538
local terms energy: -192.973073
where:
bonds (distance) C4'-P energy: -37.343
bonds (distance) P-C4' energy: -29.821
flat angles C4'-P-C4' energy: -46.769
flat angles P-C4'-P energy: -26.508
tors. eta vs tors. theta energy: -52.532
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: 1, replica: 10
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -922.101164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.101164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.735073 (E_RNA)
where:
Base-Base interactions energy: -643.712
where: short stacking energy: -264.597
Base-Backbone interact. energy: -0.416
local terms energy: -278.607311
where:
bonds (distance) C4'-P energy: -45.411
bonds (distance) P-C4' energy: -50.161
flat angles C4'-P-C4' energy: -57.115
flat angles P-C4'-P energy: -43.960
tors. eta vs tors. theta energy: -81.960
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: 7
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -909.038559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.038559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.713394 (E_RNA)
where:
Base-Base interactions energy: -632.801
where: short stacking energy: -262.668
Base-Backbone interact. energy: -2.156
local terms energy: -274.756430
where:
bonds (distance) C4'-P energy: -48.166
bonds (distance) P-C4' energy: -54.945
flat angles C4'-P-C4' energy: -63.154
flat angles P-C4'-P energy: -37.289
tors. eta vs tors. theta energy: -71.203
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: 3, replica: 3
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -894.751537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.751537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.537030 (E_RNA)
where:
Base-Base interactions energy: -639.505
where: short stacking energy: -271.975
Base-Backbone interact. energy: 0.812
local terms energy: -256.843792
where:
bonds (distance) C4'-P energy: -42.189
bonds (distance) P-C4' energy: -42.741
flat angles C4'-P-C4' energy: -53.181
flat angles P-C4'-P energy: -40.951
tors. eta vs tors. theta energy: -77.782
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: 4, replica: 8
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -874.683951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.683951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.757816 (E_RNA)
where:
Base-Base interactions energy: -621.137
where: short stacking energy: -242.256
Base-Backbone interact. energy: -0.457
local terms energy: -254.163397
where:
bonds (distance) C4'-P energy: -47.370
bonds (distance) P-C4' energy: -44.603
flat angles C4'-P-C4' energy: -50.718
flat angles P-C4'-P energy: -41.558
tors. eta vs tors. theta energy: -69.914
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: 5, replica: 9
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -841.116313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.116313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.510681 (E_RNA)
where:
Base-Base interactions energy: -589.747
where: short stacking energy: -244.273
Base-Backbone interact. energy: -0.858
local terms energy: -251.906249
where:
bonds (distance) C4'-P energy: -39.563
bonds (distance) P-C4' energy: -50.990
flat angles C4'-P-C4' energy: -53.130
flat angles P-C4'-P energy: -32.895
tors. eta vs tors. theta energy: -75.327
Dist. restrs. and SS energy: 1.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -845.875918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.875918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.209217 (E_RNA)
where:
Base-Base interactions energy: -598.144
where: short stacking energy: -245.366
Base-Backbone interact. energy: -1.352
local terms energy: -247.713102
where:
bonds (distance) C4'-P energy: -40.885
bonds (distance) P-C4' energy: -41.555
flat angles C4'-P-C4' energy: -49.925
flat angles P-C4'-P energy: -39.993
tors. eta vs tors. theta energy: -75.356
Dist. restrs. and SS energy: 1.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -775.490524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.490524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.152211 (E_RNA)
where:
Base-Base interactions energy: -538.654
where: short stacking energy: -219.862
Base-Backbone interact. energy: 2.552
local terms energy: -240.049761
where:
bonds (distance) C4'-P energy: -53.696
bonds (distance) P-C4' energy: -46.622
flat angles C4'-P-C4' energy: -53.843
flat angles P-C4'-P energy: -28.542
tors. eta vs tors. theta energy: -57.347
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: 8, replica: 1
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -769.001357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.001357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.507844 (E_RNA)
where:
Base-Base interactions energy: -547.119
where: short stacking energy: -222.819
Base-Backbone interact. energy: -0.452
local terms energy: -221.937076
where:
bonds (distance) C4'-P energy: -42.247
bonds (distance) P-C4' energy: -44.914
flat angles C4'-P-C4' energy: -47.823
flat angles P-C4'-P energy: -32.313
tors. eta vs tors. theta energy: -54.640
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -712.838901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.838901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.469593 (E_RNA)
where:
Base-Base interactions energy: -501.079
where: short stacking energy: -205.504
Base-Backbone interact. energy: -0.971
local terms energy: -211.419381
where:
bonds (distance) C4'-P energy: -37.727
bonds (distance) P-C4' energy: -39.479
flat angles C4'-P-C4' energy: -42.604
flat angles P-C4'-P energy: -36.346
tors. eta vs tors. theta energy: -55.263
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: 10, replica: 4
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -707.681278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.681278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.383577 (E_RNA)
where:
Base-Base interactions energy: -492.671
where: short stacking energy: -204.757
Base-Backbone interact. energy: -1.564
local terms energy: -215.148752
where:
bonds (distance) C4'-P energy: -42.592
bonds (distance) P-C4' energy: -38.599
flat angles C4'-P-C4' energy: -47.356
flat angles P-C4'-P energy: -32.520
tors. eta vs tors. theta energy: -54.083
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: 1, replica: 10
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -926.040670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.040670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.097039 (E_RNA)
where:
Base-Base interactions energy: -644.827
where: short stacking energy: -281.951
Base-Backbone interact. energy: -0.812
local terms energy: -282.458298
where:
bonds (distance) C4'-P energy: -54.364
bonds (distance) P-C4' energy: -49.283
flat angles C4'-P-C4' energy: -60.070
flat angles P-C4'-P energy: -35.871
tors. eta vs tors. theta energy: -82.871
Dist. restrs. and SS energy: 2.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -903.856358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.856358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.324110 (E_RNA)
where:
Base-Base interactions energy: -638.470
where: short stacking energy: -267.555
Base-Backbone interact. energy: -0.393
local terms energy: -265.461230
where:
bonds (distance) C4'-P energy: -35.738
bonds (distance) P-C4' energy: -57.622
flat angles C4'-P-C4' energy: -60.429
flat angles P-C4'-P energy: -36.960
tors. eta vs tors. theta energy: -74.713
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: 3
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -895.287619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.287619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.646688 (E_RNA)
where:
Base-Base interactions energy: -629.785
where: short stacking energy: -273.050
Base-Backbone interact. energy: -0.680
local terms energy: -265.181825
where:
bonds (distance) C4'-P energy: -44.941
bonds (distance) P-C4' energy: -44.344
flat angles C4'-P-C4' energy: -62.081
flat angles P-C4'-P energy: -38.398
tors. eta vs tors. theta energy: -75.417
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: 8
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -883.559216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.559216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.148326 (E_RNA)
where:
Base-Base interactions energy: -625.379
where: short stacking energy: -252.344
Base-Backbone interact. energy: -1.271
local terms energy: -257.497949
where:
bonds (distance) C4'-P energy: -43.214
bonds (distance) P-C4' energy: -48.561
flat angles C4'-P-C4' energy: -55.859
flat angles P-C4'-P energy: -38.638
tors. eta vs tors. theta energy: -71.227
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: 5, replica: 9
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -818.883085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.883085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.020210 (E_RNA)
where:
Base-Base interactions energy: -566.703
where: short stacking energy: -224.675
Base-Backbone interact. energy: 0.059
local terms energy: -254.376080
where:
bonds (distance) C4'-P energy: -53.173
bonds (distance) P-C4' energy: -42.796
flat angles C4'-P-C4' energy: -55.923
flat angles P-C4'-P energy: -37.128
tors. eta vs tors. theta energy: -65.355
Dist. restrs. and SS energy: 2.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -816.564965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.564965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.899479 (E_RNA)
where:
Base-Base interactions energy: -576.453
where: short stacking energy: -237.112
Base-Backbone interact. energy: -1.176
local terms energy: -241.270947
where:
bonds (distance) C4'-P energy: -43.719
bonds (distance) P-C4' energy: -44.957
flat angles C4'-P-C4' energy: -50.165
flat angles P-C4'-P energy: -39.886
tors. eta vs tors. theta energy: -62.544
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: 7, replica: 5
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -775.208369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.208369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.675989 (E_RNA)
where:
Base-Base interactions energy: -537.081
where: short stacking energy: -209.487
Base-Backbone interact. energy: 0.327
local terms energy: -238.922657
where:
bonds (distance) C4'-P energy: -51.370
bonds (distance) P-C4' energy: -49.257
flat angles C4'-P-C4' energy: -44.609
flat angles P-C4'-P energy: -30.451
tors. eta vs tors. theta energy: -63.236
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: 8, replica: 1
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -727.813700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.813700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.257384 (E_RNA)
where:
Base-Base interactions energy: -506.122
where: short stacking energy: -201.415
Base-Backbone interact. energy: -0.659
local terms energy: -222.476641
where:
bonds (distance) C4'-P energy: -40.566
bonds (distance) P-C4' energy: -44.783
flat angles C4'-P-C4' energy: -53.868
flat angles P-C4'-P energy: -32.392
tors. eta vs tors. theta energy: -50.868
Dist. restrs. and SS energy: 1.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -737.269737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.269737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.775746 (E_RNA)
where:
Base-Base interactions energy: -512.082
where: short stacking energy: -212.043
Base-Backbone interact. energy: -1.496
local terms energy: -225.198022
where:
bonds (distance) C4'-P energy: -38.397
bonds (distance) P-C4' energy: -41.568
flat angles C4'-P-C4' energy: -57.260
flat angles P-C4'-P energy: -33.133
tors. eta vs tors. theta energy: -54.839
Dist. restrs. and SS energy: 1.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -702.008507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.008507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.202883 (E_RNA)
where:
Base-Base interactions energy: -481.378
where: short stacking energy: -194.477
Base-Backbone interact. energy: -0.873
local terms energy: -220.952321
where:
bonds (distance) C4'-P energy: -50.748
bonds (distance) P-C4' energy: -45.531
flat angles C4'-P-C4' energy: -45.228
flat angles P-C4'-P energy: -23.291
tors. eta vs tors. theta energy: -56.155
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: 1, replica: 10
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -938.479948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.479948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.182986 (E_RNA)
where:
Base-Base interactions energy: -639.483
where: short stacking energy: -267.827
Base-Backbone interact. energy: -2.040
local terms energy: -297.660160
where:
bonds (distance) C4'-P energy: -54.681
bonds (distance) P-C4' energy: -50.522
flat angles C4'-P-C4' energy: -59.929
flat angles P-C4'-P energy: -46.480
tors. eta vs tors. theta energy: -86.048
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: 7
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -887.327694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.327694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.547231 (E_RNA)
where:
Base-Base interactions energy: -620.872
where: short stacking energy: -267.484
Base-Backbone interact. energy: 0.012
local terms energy: -266.686712
where:
bonds (distance) C4'-P energy: -42.642
bonds (distance) P-C4' energy: -50.380
flat angles C4'-P-C4' energy: -54.728
flat angles P-C4'-P energy: -46.431
tors. eta vs tors. theta energy: -72.507
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -890.403321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.403321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.266113 (E_RNA)
where:
Base-Base interactions energy: -631.851
where: short stacking energy: -272.259
Base-Backbone interact. energy: -0.377
local terms energy: -259.037768
where:
bonds (distance) C4'-P energy: -46.364
bonds (distance) P-C4' energy: -46.539
flat angles C4'-P-C4' energy: -54.022
flat angles P-C4'-P energy: -32.412
tors. eta vs tors. theta energy: -79.700
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: 4, replica: 8
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -866.568720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.568720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.596561 (E_RNA)
where:
Base-Base interactions energy: -602.792
where: short stacking energy: -243.827
Base-Backbone interact. energy: -0.680
local terms energy: -264.124017
where:
bonds (distance) C4'-P energy: -55.501
bonds (distance) P-C4' energy: -43.982
flat angles C4'-P-C4' energy: -54.143
flat angles P-C4'-P energy: -35.035
tors. eta vs tors. theta energy: -75.462
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: 9
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -822.791520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.791520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.911080 (E_RNA)
where:
Base-Base interactions energy: -585.544
where: short stacking energy: -233.083
Base-Backbone interact. energy: -0.786
local terms energy: -236.581191
where:
bonds (distance) C4'-P energy: -42.117
bonds (distance) P-C4' energy: -49.921
flat angles C4'-P-C4' energy: -42.736
flat angles P-C4'-P energy: -37.349
tors. eta vs tors. theta energy: -64.459
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -824.953309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.953309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.327969 (E_RNA)
where:
Base-Base interactions energy: -573.810
where: short stacking energy: -232.253
Base-Backbone interact. energy: -0.525
local terms energy: -251.992235
where:
bonds (distance) C4'-P energy: -43.143
bonds (distance) P-C4' energy: -49.504
flat angles C4'-P-C4' energy: -55.017
flat angles P-C4'-P energy: -37.123
tors. eta vs tors. theta energy: -67.205
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: 7, replica: 1
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -764.145312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.145312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.435307 (E_RNA)
where:
Base-Base interactions energy: -541.210
where: short stacking energy: -197.834
Base-Backbone interact. energy: -0.867
local terms energy: -222.358236
where:
bonds (distance) C4'-P energy: -45.362
bonds (distance) P-C4' energy: -46.077
flat angles C4'-P-C4' energy: -48.264
flat angles P-C4'-P energy: -26.457
tors. eta vs tors. theta energy: -56.199
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -758.160280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.160280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.476358 (E_RNA)
where:
Base-Base interactions energy: -549.643
where: short stacking energy: -224.745
Base-Backbone interact. energy: -1.242
local terms energy: -208.591424
where:
bonds (distance) C4'-P energy: -33.598
bonds (distance) P-C4' energy: -48.305
flat angles C4'-P-C4' energy: -47.616
flat angles P-C4'-P energy: -22.530
tors. eta vs tors. theta energy: -56.541
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: 9, replica: 4
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -712.171528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.171528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.580508 (E_RNA)
where:
Base-Base interactions energy: -518.691
where: short stacking energy: -209.425
Base-Backbone interact. energy: -0.431
local terms energy: -193.458282
where:
bonds (distance) C4'-P energy: -33.356
bonds (distance) P-C4' energy: -31.402
flat angles C4'-P-C4' energy: -50.529
flat angles P-C4'-P energy: -23.998
tors. eta vs tors. theta energy: -54.173
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -706.176598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.176598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.545760 (E_RNA)
where:
Base-Base interactions energy: -507.879
where: short stacking energy: -199.571
Base-Backbone interact. energy: 1.289
local terms energy: -201.955250
where:
bonds (distance) C4'-P energy: -35.109
bonds (distance) P-C4' energy: -28.855
flat angles C4'-P-C4' energy: -49.246
flat angles P-C4'-P energy: -30.125
tors. eta vs tors. theta energy: -58.620
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: 1, replica: 10
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -932.747932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.747932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.478440 (E_RNA)
where:
Base-Base interactions energy: -653.820
where: short stacking energy: -261.482
Base-Backbone interact. energy: -3.750
local terms energy: -275.908529
where:
bonds (distance) C4'-P energy: -46.059
bonds (distance) P-C4' energy: -50.854
flat angles C4'-P-C4' energy: -58.747
flat angles P-C4'-P energy: -40.092
tors. eta vs tors. theta energy: -80.157
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: 3
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -897.944302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.944302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.372755 (E_RNA)
where:
Base-Base interactions energy: -615.181
where: short stacking energy: -257.498
Base-Backbone interact. energy: -1.343
local terms energy: -281.848390
where:
bonds (distance) C4'-P energy: -53.905
bonds (distance) P-C4' energy: -53.580
flat angles C4'-P-C4' energy: -60.436
flat angles P-C4'-P energy: -41.310
tors. eta vs tors. theta energy: -72.618
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: 3, replica: 7
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -869.714255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.714255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.287958 (E_RNA)
where:
Base-Base interactions energy: -613.997
where: short stacking energy: -260.824
Base-Backbone interact. energy: -0.691
local terms energy: -255.599794
where:
bonds (distance) C4'-P energy: -48.776
bonds (distance) P-C4' energy: -42.164
flat angles C4'-P-C4' energy: -55.646
flat angles P-C4'-P energy: -40.182
tors. eta vs tors. theta energy: -68.832
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -871.071477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.071477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.471613 (E_RNA)
where:
Base-Base interactions energy: -604.189
where: short stacking energy: -256.762
Base-Backbone interact. energy: 0.201
local terms energy: -268.483698
where:
bonds (distance) C4'-P energy: -47.415
bonds (distance) P-C4' energy: -54.326
flat angles C4'-P-C4' energy: -56.697
flat angles P-C4'-P energy: -37.608
tors. eta vs tors. theta energy: -72.439
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: 8
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -832.978603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.978603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.310451 (E_RNA)
where:
Base-Base interactions energy: -594.117
where: short stacking energy: -238.884
Base-Backbone interact. energy: -0.425
local terms energy: -238.767709
where:
bonds (distance) C4'-P energy: -50.156
bonds (distance) P-C4' energy: -36.828
flat angles C4'-P-C4' energy: -51.314
flat angles P-C4'-P energy: -31.542
tors. eta vs tors. theta energy: -68.928
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -803.024957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.024957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.494129 (E_RNA)
where:
Base-Base interactions energy: -578.110
where: short stacking energy: -219.750
Base-Backbone interact. energy: -0.307
local terms energy: -228.077093
where:
bonds (distance) C4'-P energy: -41.295
bonds (distance) P-C4' energy: -35.650
flat angles C4'-P-C4' energy: -50.572
flat angles P-C4'-P energy: -35.255
tors. eta vs tors. theta energy: -65.305
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: 7, replica: 1
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -750.828463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.828463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.282369 (E_RNA)
where:
Base-Base interactions energy: -543.302
where: short stacking energy: -217.426
Base-Backbone interact. energy: -0.698
local terms energy: -210.281581
where:
bonds (distance) C4'-P energy: -34.222
bonds (distance) P-C4' energy: -40.268
flat angles C4'-P-C4' energy: -57.814
flat angles P-C4'-P energy: -25.780
tors. eta vs tors. theta energy: -52.198
Dist. restrs. and SS energy: 3.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -744.203012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.203012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.767531 (E_RNA)
where:
Base-Base interactions energy: -516.016
where: short stacking energy: -196.092
Base-Backbone interact. energy: 0.776
local terms energy: -230.527117
where:
bonds (distance) C4'-P energy: -39.329
bonds (distance) P-C4' energy: -37.978
flat angles C4'-P-C4' energy: -52.211
flat angles P-C4'-P energy: -37.916
tors. eta vs tors. theta energy: -63.093
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: 4
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -697.495596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.495596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.756726 (E_RNA)
where:
Base-Base interactions energy: -495.087
where: short stacking energy: -197.504
Base-Backbone interact. energy: -1.776
local terms energy: -201.893267
where:
bonds (distance) C4'-P energy: -35.749
bonds (distance) P-C4' energy: -49.304
flat angles C4'-P-C4' energy: -41.276
flat angles P-C4'-P energy: -28.534
tors. eta vs tors. theta energy: -47.030
Dist. restrs. and SS energy: 1.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -710.224608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.224608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.495054 (E_RNA)
where:
Base-Base interactions energy: -503.349
where: short stacking energy: -202.348
Base-Backbone interact. energy: 0.757
local terms energy: -209.902778
where:
bonds (distance) C4'-P energy: -44.368
bonds (distance) P-C4' energy: -36.852
flat angles C4'-P-C4' energy: -47.012
flat angles P-C4'-P energy: -22.633
tors. eta vs tors. theta energy: -59.038
Dist. restrs. and SS energy: 2.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -915.936035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.936035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.416379 (E_RNA)
where:
Base-Base interactions energy: -634.691
where: short stacking energy: -268.955
Base-Backbone interact. energy: -0.433
local terms energy: -281.292838
where:
bonds (distance) C4'-P energy: -48.914
bonds (distance) P-C4' energy: -53.105
flat angles C4'-P-C4' energy: -60.491
flat angles P-C4'-P energy: -42.112
tors. eta vs tors. theta energy: -76.670
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: 10
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -892.144374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.144374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.446257 (E_RNA)
where:
Base-Base interactions energy: -627.196
where: short stacking energy: -250.566
Base-Backbone interact. energy: -0.538
local terms energy: -264.711957
where:
bonds (distance) C4'-P energy: -38.703
bonds (distance) P-C4' energy: -49.014
flat angles C4'-P-C4' energy: -57.998
flat angles P-C4'-P energy: -38.428
tors. eta vs tors. theta energy: -80.568
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -889.988555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.988555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.249129 (E_RNA)
where:
Base-Base interactions energy: -615.402
where: short stacking energy: -254.823
Base-Backbone interact. energy: -0.997
local terms energy: -273.849919
where:
bonds (distance) C4'-P energy: -48.648
bonds (distance) P-C4' energy: -51.954
flat angles C4'-P-C4' energy: -57.961
flat angles P-C4'-P energy: -36.056
tors. eta vs tors. theta energy: -79.231
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -849.586599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.586599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.175084 (E_RNA)
where:
Base-Base interactions energy: -600.407
where: short stacking energy: -242.863
Base-Backbone interact. energy: -2.679
local terms energy: -248.088727
where:
bonds (distance) C4'-P energy: -45.649
bonds (distance) P-C4' energy: -47.076
flat angles C4'-P-C4' energy: -59.340
flat angles P-C4'-P energy: -36.412
tors. eta vs tors. theta energy: -59.612
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: 5, replica: 8
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -842.080997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.080997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.659439 (E_RNA)
where:
Base-Base interactions energy: -606.221
where: short stacking energy: -247.713
Base-Backbone interact. energy: -0.669
local terms energy: -235.769150
where:
bonds (distance) C4'-P energy: -43.427
bonds (distance) P-C4' energy: -40.704
flat angles C4'-P-C4' energy: -52.825
flat angles P-C4'-P energy: -22.362
tors. eta vs tors. theta energy: -76.451
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -801.229359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.229359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.121768 (E_RNA)
where:
Base-Base interactions energy: -559.770
where: short stacking energy: -223.466
Base-Backbone interact. energy: -1.140
local terms energy: -248.211852
where:
bonds (distance) C4'-P energy: -42.157
bonds (distance) P-C4' energy: -49.868
flat angles C4'-P-C4' energy: -55.136
flat angles P-C4'-P energy: -36.363
tors. eta vs tors. theta energy: -64.688
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: 7, replica: 5
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -732.485953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.485953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.887880 (E_RNA)
where:
Base-Base interactions energy: -498.707
where: short stacking energy: -208.194
Base-Backbone interact. energy: -0.640
local terms energy: -238.540654
where:
bonds (distance) C4'-P energy: -47.894
bonds (distance) P-C4' energy: -47.735
flat angles C4'-P-C4' energy: -51.834
flat angles P-C4'-P energy: -28.050
tors. eta vs tors. theta energy: -63.027
Dist. restrs. and SS energy: 5.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -745.678687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.678687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.588198 (E_RNA)
where:
Base-Base interactions energy: -551.409
where: short stacking energy: -204.238
Base-Backbone interact. energy: -1.913
local terms energy: -194.266558
where:
bonds (distance) C4'-P energy: -24.707
bonds (distance) P-C4' energy: -36.077
flat angles C4'-P-C4' energy: -49.797
flat angles P-C4'-P energy: -29.602
tors. eta vs tors. theta energy: -54.084
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: 9, replica: 2
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -696.999768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.999768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.106405 (E_RNA)
where:
Base-Base interactions energy: -486.410
where: short stacking energy: -189.753
Base-Backbone interact. energy: -0.844
local terms energy: -210.852585
where:
bonds (distance) C4'-P energy: -39.343
bonds (distance) P-C4' energy: -45.257
flat angles C4'-P-C4' energy: -51.389
flat angles P-C4'-P energy: -29.783
tors. eta vs tors. theta energy: -45.082
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: 10, replica: 4
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -647.059985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.059985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.651538 (E_RNA)
where:
Base-Base interactions energy: -463.359
where: short stacking energy: -189.021
Base-Backbone interact. energy: -0.297
local terms energy: -185.995879
where:
bonds (distance) C4'-P energy: -32.720
bonds (distance) P-C4' energy: -36.410
flat angles C4'-P-C4' energy: -44.769
flat angles P-C4'-P energy: -26.673
tors. eta vs tors. theta energy: -45.423
Dist. restrs. and SS energy: 2.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -928.506866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.506866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.023704 (E_RNA)
where:
Base-Base interactions energy: -650.967
where: short stacking energy: -264.436
Base-Backbone interact. energy: -1.655
local terms energy: -276.401423
where:
bonds (distance) C4'-P energy: -57.616
bonds (distance) P-C4' energy: -43.991
flat angles C4'-P-C4' energy: -59.372
flat angles P-C4'-P energy: -38.702
tors. eta vs tors. theta energy: -76.721
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -909.486799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.486799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.635236 (E_RNA)
where:
Base-Base interactions energy: -630.091
where: short stacking energy: -262.650
Base-Backbone interact. energy: -0.069
local terms energy: -280.475423
where:
bonds (distance) C4'-P energy: -52.359
bonds (distance) P-C4' energy: -48.596
flat angles C4'-P-C4' energy: -58.158
flat angles P-C4'-P energy: -45.557
tors. eta vs tors. theta energy: -75.806
Dist. restrs. and SS energy: 1.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -885.766820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.766820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.670644 (E_RNA)
where:
Base-Base interactions energy: -626.570
where: short stacking energy: -265.348
Base-Backbone interact. energy: -0.532
local terms energy: -259.568742
where:
bonds (distance) C4'-P energy: -47.689
bonds (distance) P-C4' energy: -44.785
flat angles C4'-P-C4' energy: -57.655
flat angles P-C4'-P energy: -36.261
tors. eta vs tors. theta energy: -73.179
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: 4, replica: 9
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -848.551027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.551027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.358703 (E_RNA)
where:
Base-Base interactions energy: -597.043
where: short stacking energy: -259.677
Base-Backbone interact. energy: -0.673
local terms energy: -251.643060
where:
bonds (distance) C4'-P energy: -49.566
bonds (distance) P-C4' energy: -47.505
flat angles C4'-P-C4' energy: -49.497
flat angles P-C4'-P energy: -38.167
tors. eta vs tors. theta energy: -66.908
Dist. restrs. and SS energy: 0.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -834.103180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.103180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.601031 (E_RNA)
where:
Base-Base interactions energy: -581.592
where: short stacking energy: -247.032
Base-Backbone interact. energy: -0.115
local terms energy: -252.894528
where:
bonds (distance) C4'-P energy: -47.727
bonds (distance) P-C4' energy: -44.806
flat angles C4'-P-C4' energy: -61.867
flat angles P-C4'-P energy: -36.935
tors. eta vs tors. theta energy: -61.559
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: 6
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -815.357524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.357524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.106366 (E_RNA)
where:
Base-Base interactions energy: -569.425
where: short stacking energy: -246.266
Base-Backbone interact. energy: -0.768
local terms energy: -245.913416
where:
bonds (distance) C4'-P energy: -49.189
bonds (distance) P-C4' energy: -47.947
flat angles C4'-P-C4' energy: -46.055
flat angles P-C4'-P energy: -33.778
tors. eta vs tors. theta energy: -68.945
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -744.284486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.284486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.193786 (E_RNA)
where:
Base-Base interactions energy: -527.071
where: short stacking energy: -207.653
Base-Backbone interact. energy: -1.328
local terms energy: -217.794845
where:
bonds (distance) C4'-P energy: -48.784
bonds (distance) P-C4' energy: -41.335
flat angles C4'-P-C4' energy: -49.185
flat angles P-C4'-P energy: -21.713
tors. eta vs tors. theta energy: -56.777
Dist. restrs. and SS energy: 1.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -758.455258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.455258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.008882 (E_RNA)
where:
Base-Base interactions energy: -525.952
where: short stacking energy: -206.157
Base-Backbone interact. energy: -0.928
local terms energy: -233.129195
where:
bonds (distance) C4'-P energy: -41.353
bonds (distance) P-C4' energy: -51.569
flat angles C4'-P-C4' energy: -50.859
flat angles P-C4'-P energy: -29.399
tors. eta vs tors. theta energy: -59.950
Dist. restrs. and SS energy: 1.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -703.689107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.689107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.913352 (E_RNA)
where:
Base-Base interactions energy: -501.449
where: short stacking energy: -201.273
Base-Backbone interact. energy: 0.512
local terms energy: -203.977199
where:
bonds (distance) C4'-P energy: -37.773
bonds (distance) P-C4' energy: -45.682
flat angles C4'-P-C4' energy: -39.895
flat angles P-C4'-P energy: -29.678
tors. eta vs tors. theta energy: -50.950
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: 10, replica: 4
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -659.429522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.429522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.243447 (E_RNA)
where:
Base-Base interactions energy: -475.834
where: short stacking energy: -179.979
Base-Backbone interact. energy: -0.753
local terms energy: -184.655820
where:
bonds (distance) C4'-P energy: -41.155
bonds (distance) P-C4' energy: -44.309
flat angles C4'-P-C4' energy: -44.128
flat angles P-C4'-P energy: -9.456
tors. eta vs tors. theta energy: -45.607
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: 1, replica: 10
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -927.482746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.482746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.110805 (E_RNA)
where:
Base-Base interactions energy: -654.462
where: short stacking energy: -261.088
Base-Backbone interact. energy: 0.427
local terms energy: -274.076017
where:
bonds (distance) C4'-P energy: -49.691
bonds (distance) P-C4' energy: -56.329
flat angles C4'-P-C4' energy: -59.213
flat angles P-C4'-P energy: -36.881
tors. eta vs tors. theta energy: -71.963
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: 2, replica: 3
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -909.859767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.859767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.296072 (E_RNA)
where:
Base-Base interactions energy: -649.045
where: short stacking energy: -264.160
Base-Backbone interact. energy: -0.439
local terms energy: -260.812111
where:
bonds (distance) C4'-P energy: -37.773
bonds (distance) P-C4' energy: -53.922
flat angles C4'-P-C4' energy: -57.840
flat angles P-C4'-P energy: -35.471
tors. eta vs tors. theta energy: -75.806
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: 7
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -907.412740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.412740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.083822 (E_RNA)
where:
Base-Base interactions energy: -619.063
where: short stacking energy: -274.453
Base-Backbone interact. energy: 0.066
local terms energy: -289.086958
where:
bonds (distance) C4'-P energy: -44.530
bonds (distance) P-C4' energy: -55.006
flat angles C4'-P-C4' energy: -63.961
flat angles P-C4'-P energy: -41.016
tors. eta vs tors. theta energy: -84.573
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: 9
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -872.123779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.123779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.781599 (E_RNA)
where:
Base-Base interactions energy: -617.473
where: short stacking energy: -247.418
Base-Backbone interact. energy: -0.929
local terms energy: -254.379484
where:
bonds (distance) C4'-P energy: -49.684
bonds (distance) P-C4' energy: -50.089
flat angles C4'-P-C4' energy: -48.603
flat angles P-C4'-P energy: -34.042
tors. eta vs tors. theta energy: -71.962
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: 5, replica: 8
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -815.722005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.722005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.807218 (E_RNA)
where:
Base-Base interactions energy: -573.195
where: short stacking energy: -224.814
Base-Backbone interact. energy: 5.157
local terms energy: -249.768481
where:
bonds (distance) C4'-P energy: -44.578
bonds (distance) P-C4' energy: -50.584
flat angles C4'-P-C4' energy: -55.371
flat angles P-C4'-P energy: -32.167
tors. eta vs tors. theta energy: -67.067
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: 6, replica: 6
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -824.998122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.998122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.877130 (E_RNA)
where:
Base-Base interactions energy: -576.048
where: short stacking energy: -232.225
Base-Backbone interact. energy: -1.445
local terms energy: -248.384159
where:
bonds (distance) C4'-P energy: -49.287
bonds (distance) P-C4' energy: -49.136
flat angles C4'-P-C4' energy: -56.239
flat angles P-C4'-P energy: -27.833
tors. eta vs tors. theta energy: -65.889
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: 7, replica: 1
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -757.695443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.695443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.524129 (E_RNA)
where:
Base-Base interactions energy: -536.692
where: short stacking energy: -209.585
Base-Backbone interact. energy: 2.961
local terms energy: -225.793152
where:
bonds (distance) C4'-P energy: -35.810
bonds (distance) P-C4' energy: -49.160
flat angles C4'-P-C4' energy: -45.743
flat angles P-C4'-P energy: -37.977
tors. eta vs tors. theta energy: -57.103
Dist. restrs. and SS energy: 1.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -713.389985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.389985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.790524 (E_RNA)
where:
Base-Base interactions energy: -516.858
where: short stacking energy: -193.346
Base-Backbone interact. energy: 0.002
local terms energy: -197.934687
where:
bonds (distance) C4'-P energy: -38.336
bonds (distance) P-C4' energy: -42.710
flat angles C4'-P-C4' energy: -47.005
flat angles P-C4'-P energy: -21.391
tors. eta vs tors. theta energy: -48.492
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: 9, replica: 2
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -716.650005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.650005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.006301 (E_RNA)
where:
Base-Base interactions energy: -509.007
where: short stacking energy: -205.005
Base-Backbone interact. energy: -0.663
local terms energy: -209.336280
where:
bonds (distance) C4'-P energy: -35.443
bonds (distance) P-C4' energy: -48.356
flat angles C4'-P-C4' energy: -39.809
flat angles P-C4'-P energy: -29.612
tors. eta vs tors. theta energy: -56.116
Dist. restrs. and SS energy: 2.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -666.182507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.182507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.442624 (E_RNA)
where:
Base-Base interactions energy: -454.067
where: short stacking energy: -173.363
Base-Backbone interact. energy: -1.718
local terms energy: -211.657635
where:
bonds (distance) C4'-P energy: -43.735
bonds (distance) P-C4' energy: -43.656
flat angles C4'-P-C4' energy: -54.331
flat angles P-C4'-P energy: -30.484
tors. eta vs tors. theta energy: -39.451
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: 10
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -922.764830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.764830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.900895 (E_RNA)
where:
Base-Base interactions energy: -645.473
where: short stacking energy: -266.030
Base-Backbone interact. energy: -0.930
local terms energy: -276.497533
where:
bonds (distance) C4'-P energy: -53.790
bonds (distance) P-C4' energy: -50.393
flat angles C4'-P-C4' energy: -55.139
flat angles P-C4'-P energy: -44.282
tors. eta vs tors. theta energy: -72.894
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -927.051268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.051268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.602134 (E_RNA)
where:
Base-Base interactions energy: -656.184
where: short stacking energy: -266.452
Base-Backbone interact. energy: -1.012
local terms energy: -270.406098
where:
bonds (distance) C4'-P energy: -47.162
bonds (distance) P-C4' energy: -50.006
flat angles C4'-P-C4' energy: -59.107
flat angles P-C4'-P energy: -42.064
tors. eta vs tors. theta energy: -72.068
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: 329
Temperature: 1.000000
Total energy: -873.367746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.367746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.999701 (E_RNA)
where:
Base-Base interactions energy: -616.931
where: short stacking energy: -258.789
Base-Backbone interact. energy: -0.536
local terms energy: -256.533013
where:
bonds (distance) C4'-P energy: -49.202
bonds (distance) P-C4' energy: -42.194
flat angles C4'-P-C4' energy: -49.897
flat angles P-C4'-P energy: -36.573
tors. eta vs tors. theta energy: -78.667
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: 4, replica: 9
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -855.684293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.684293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.333832 (E_RNA)
where:
Base-Base interactions energy: -601.120
where: short stacking energy: -250.111
Base-Backbone interact. energy: -0.345
local terms energy: -254.868875
where:
bonds (distance) C4'-P energy: -41.947
bonds (distance) P-C4' energy: -52.708
flat angles C4'-P-C4' energy: -59.051
flat angles P-C4'-P energy: -30.928
tors. eta vs tors. theta energy: -70.236
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: 8
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -811.430030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.430030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.998677 (E_RNA)
where:
Base-Base interactions energy: -574.497
where: short stacking energy: -242.471
Base-Backbone interact. energy: -0.609
local terms energy: -236.893006
where:
bonds (distance) C4'-P energy: -41.927
bonds (distance) P-C4' energy: -44.504
flat angles C4'-P-C4' energy: -47.562
flat angles P-C4'-P energy: -39.735
tors. eta vs tors. theta energy: -63.165
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -813.729481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.729481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.832582 (E_RNA)
where:
Base-Base interactions energy: -593.112
where: short stacking energy: -242.858
Base-Backbone interact. energy: -1.744
local terms energy: -219.976883
where:
bonds (distance) C4'-P energy: -39.986
bonds (distance) P-C4' energy: -40.767
flat angles C4'-P-C4' energy: -52.027
flat angles P-C4'-P energy: -26.284
tors. eta vs tors. theta energy: -60.912
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: 1
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -776.457184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.457184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.718578 (E_RNA)
where:
Base-Base interactions energy: -545.577
where: short stacking energy: -212.995
Base-Backbone interact. energy: -0.874
local terms energy: -231.268004
where:
bonds (distance) C4'-P energy: -42.969
bonds (distance) P-C4' energy: -48.793
flat angles C4'-P-C4' energy: -49.812
flat angles P-C4'-P energy: -37.035
tors. eta vs tors. theta energy: -52.659
Dist. restrs. and SS energy: 1.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -768.124525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.124525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.521361 (E_RNA)
where:
Base-Base interactions energy: -539.984
where: short stacking energy: -225.073
Base-Backbone interact. energy: -0.379
local terms energy: -229.158454
where:
bonds (distance) C4'-P energy: -43.673
bonds (distance) P-C4' energy: -47.026
flat angles C4'-P-C4' energy: -44.882
flat angles P-C4'-P energy: -29.759
tors. eta vs tors. theta energy: -63.817
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: 5
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -732.165200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.165200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.260625 (E_RNA)
where:
Base-Base interactions energy: -543.128
where: short stacking energy: -210.494
Base-Backbone interact. energy: 1.389
local terms energy: -191.521452
where:
bonds (distance) C4'-P energy: -40.289
bonds (distance) P-C4' energy: -33.350
flat angles C4'-P-C4' energy: -48.056
flat angles P-C4'-P energy: -15.771
tors. eta vs tors. theta energy: -54.055
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: 10, replica: 4
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -640.788124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.788124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.919238 (E_RNA)
where:
Base-Base interactions energy: -461.896
where: short stacking energy: -175.000
Base-Backbone interact. energy: -1.786
local terms energy: -181.237688
where:
bonds (distance) C4'-P energy: -47.818
bonds (distance) P-C4' energy: -35.370
flat angles C4'-P-C4' energy: -38.654
flat angles P-C4'-P energy: -17.773
tors. eta vs tors. theta energy: -41.622
Dist. restrs. and SS energy: 4.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -918.938289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.938289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.464720 (E_RNA)
where:
Base-Base interactions energy: -630.401
where: short stacking energy: -266.366
Base-Backbone interact. energy: -1.287
local terms energy: -287.777165
where:
bonds (distance) C4'-P energy: -55.823
bonds (distance) P-C4' energy: -59.612
flat angles C4'-P-C4' energy: -55.244
flat angles P-C4'-P energy: -41.548
tors. eta vs tors. theta energy: -75.550
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -922.733328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.733328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.234326 (E_RNA)
where:
Base-Base interactions energy: -653.873
where: short stacking energy: -265.517
Base-Backbone interact. energy: 2.099
local terms energy: -271.459996
where:
bonds (distance) C4'-P energy: -45.135
bonds (distance) P-C4' energy: -53.276
flat angles C4'-P-C4' energy: -58.741
flat angles P-C4'-P energy: -36.101
tors. eta vs tors. theta energy: -78.206
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: 3, replica: 7
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -896.140556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.140556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.277990 (E_RNA)
where:
Base-Base interactions energy: -631.079
where: short stacking energy: -269.006
Base-Backbone interact. energy: -0.418
local terms energy: -265.780741
where:
bonds (distance) C4'-P energy: -52.286
bonds (distance) P-C4' energy: -48.668
flat angles C4'-P-C4' energy: -57.209
flat angles P-C4'-P energy: -30.484
tors. eta vs tors. theta energy: -77.134
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: 4, replica: 9
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -855.523648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.523648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.273406 (E_RNA)
where:
Base-Base interactions energy: -604.428
where: short stacking energy: -258.003
Base-Backbone interact. energy: -0.069
local terms energy: -251.776487
where:
bonds (distance) C4'-P energy: -48.801
bonds (distance) P-C4' energy: -47.787
flat angles C4'-P-C4' energy: -49.024
flat angles P-C4'-P energy: -36.215
tors. eta vs tors. theta energy: -69.949
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: 330
Temperature: 1.100000
Total energy: -844.136456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.136456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.784233 (E_RNA)
where:
Base-Base interactions energy: -595.812
where: short stacking energy: -244.487
Base-Backbone interact. energy: -0.151
local terms energy: -248.820741
where:
bonds (distance) C4'-P energy: -39.364
bonds (distance) P-C4' energy: -48.899
flat angles C4'-P-C4' energy: -49.294
flat angles P-C4'-P energy: -36.902
tors. eta vs tors. theta energy: -74.362
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: 6, replica: 8
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -805.549932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.549932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.838422 (E_RNA)
where:
Base-Base interactions energy: -558.877
where: short stacking energy: -222.232
Base-Backbone interact. energy: -0.545
local terms energy: -246.416152
where:
bonds (distance) C4'-P energy: -53.444
bonds (distance) P-C4' energy: -49.915
flat angles C4'-P-C4' energy: -43.058
flat angles P-C4'-P energy: -42.696
tors. eta vs tors. theta energy: -57.303
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: 7, replica: 1
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -760.385514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.385514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.966798 (E_RNA)
where:
Base-Base interactions energy: -546.031
where: short stacking energy: -219.398
Base-Backbone interact. energy: 1.635
local terms energy: -216.570998
where:
bonds (distance) C4'-P energy: -39.888
bonds (distance) P-C4' energy: -45.314
flat angles C4'-P-C4' energy: -46.361
flat angles P-C4'-P energy: -31.559
tors. eta vs tors. theta energy: -53.449
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -728.878417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.878417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.309576 (E_RNA)
where:
Base-Base interactions energy: -532.734
where: short stacking energy: -208.093
Base-Backbone interact. energy: 1.234
local terms energy: -197.808933
where:
bonds (distance) C4'-P energy: -26.047
bonds (distance) P-C4' energy: -45.209
flat angles C4'-P-C4' energy: -40.516
flat angles P-C4'-P energy: -32.646
tors. eta vs tors. theta energy: -53.391
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: 9, replica: 5
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -723.238113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.238113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.921841 (E_RNA)
where:
Base-Base interactions energy: -512.354
where: short stacking energy: -216.761
Base-Backbone interact. energy: -0.535
local terms energy: -218.032111
where:
bonds (distance) C4'-P energy: -43.990
bonds (distance) P-C4' energy: -45.431
flat angles C4'-P-C4' energy: -41.277
flat angles P-C4'-P energy: -29.959
tors. eta vs tors. theta energy: -57.376
Dist. restrs. and SS energy: 7.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -680.857277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.857277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.790790 (E_RNA)
where:
Base-Base interactions energy: -485.799
where: short stacking energy: -183.432
Base-Backbone interact. energy: -1.660
local terms energy: -201.332183
where:
bonds (distance) C4'-P energy: -36.353
bonds (distance) P-C4' energy: -43.238
flat angles C4'-P-C4' energy: -45.938
flat angles P-C4'-P energy: -28.965
tors. eta vs tors. theta energy: -46.838
Dist. restrs. and SS energy: 7.934 (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: 10
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -927.815429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.815429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.819321 (E_RNA)
where:
Base-Base interactions energy: -655.774
where: short stacking energy: -269.958
Base-Backbone interact. energy: -0.162
local terms energy: -272.883700
where:
bonds (distance) C4'-P energy: -44.026
bonds (distance) P-C4' energy: -50.232
flat angles C4'-P-C4' energy: -56.701
flat angles P-C4'-P energy: -45.202
tors. eta vs tors. theta energy: -76.723
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: 2, replica: 7
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -908.643252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.643252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.788640 (E_RNA)
where:
Base-Base interactions energy: -640.837
where: short stacking energy: -281.370
Base-Backbone interact. energy: -0.302
local terms energy: -268.649709
where:
bonds (distance) C4'-P energy: -41.094
bonds (distance) P-C4' energy: -51.118
flat angles C4'-P-C4' energy: -59.419
flat angles P-C4'-P energy: -40.519
tors. eta vs tors. theta energy: -76.500
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: 3, replica: 3
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -896.326097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.326097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.561214 (E_RNA)
where:
Base-Base interactions energy: -628.853
where: short stacking energy: -255.823
Base-Backbone interact. energy: 1.662
local terms energy: -270.369558
where:
bonds (distance) C4'-P energy: -44.784
bonds (distance) P-C4' energy: -48.557
flat angles C4'-P-C4' energy: -62.515
flat angles P-C4'-P energy: -36.654
tors. eta vs tors. theta energy: -77.860
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: 4, replica: 6
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -870.426648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.426648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.585184 (E_RNA)
where:
Base-Base interactions energy: -612.385
where: short stacking energy: -255.810
Base-Backbone interact. energy: 1.244
local terms energy: -260.444697
where:
bonds (distance) C4'-P energy: -43.875
bonds (distance) P-C4' energy: -50.354
flat angles C4'-P-C4' energy: -58.409
flat angles P-C4'-P energy: -34.463
tors. eta vs tors. theta energy: -73.344
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: 5, replica: 9
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -857.379121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.379121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.857728 (E_RNA)
where:
Base-Base interactions energy: -604.782
where: short stacking energy: -245.721
Base-Backbone interact. energy: 0.179
local terms energy: -253.255411
where:
bonds (distance) C4'-P energy: -46.466
bonds (distance) P-C4' energy: -49.517
flat angles C4'-P-C4' energy: -53.525
flat angles P-C4'-P energy: -32.762
tors. eta vs tors. theta energy: -70.985
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -783.525290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.525290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.357609 (E_RNA)
where:
Base-Base interactions energy: -564.652
where: short stacking energy: -230.360
Base-Backbone interact. energy: -0.260
local terms energy: -221.445740
where:
bonds (distance) C4'-P energy: -45.410
bonds (distance) P-C4' energy: -46.197
flat angles C4'-P-C4' energy: -48.781
flat angles P-C4'-P energy: -18.082
tors. eta vs tors. theta energy: -62.976
Dist. restrs. and SS energy: 2.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -775.005984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.005984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.924561 (E_RNA)
where:
Base-Base interactions energy: -553.137
where: short stacking energy: -235.975
Base-Backbone interact. energy: 1.144
local terms energy: -223.931937
where:
bonds (distance) C4'-P energy: -38.601
bonds (distance) P-C4' energy: -43.514
flat angles C4'-P-C4' energy: -42.992
flat angles P-C4'-P energy: -37.009
tors. eta vs tors. theta energy: -61.817
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: 5
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -733.640549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.640549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.488289 (E_RNA)
where:
Base-Base interactions energy: -526.990
where: short stacking energy: -218.705
Base-Backbone interact. energy: -0.653
local terms energy: -218.845290
where:
bonds (distance) C4'-P energy: -37.649
bonds (distance) P-C4' energy: -38.287
flat angles C4'-P-C4' energy: -50.184
flat angles P-C4'-P energy: -38.672
tors. eta vs tors. theta energy: -54.054
Dist. restrs. and SS energy: 12.848 (S_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: 331
Temperature: 1.300000
Total energy: -759.621867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.621867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.076129 (E_RNA)
where:
Base-Base interactions energy: -549.408
where: short stacking energy: -222.851
Base-Backbone interact. energy: -0.607
local terms energy: -211.060578
where:
bonds (distance) C4'-P energy: -31.899
bonds (distance) P-C4' energy: -43.141
flat angles C4'-P-C4' energy: -47.377
flat angles P-C4'-P energy: -31.353
tors. eta vs tors. theta energy: -57.291
Dist. restrs. and SS energy: 1.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -674.330973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.330973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.879319 (E_RNA)
where:
Base-Base interactions energy: -472.807
where: short stacking energy: -186.873
Base-Backbone interact. energy: -0.418
local terms energy: -202.653533
where:
bonds (distance) C4'-P energy: -37.967
bonds (distance) P-C4' energy: -36.651
flat angles C4'-P-C4' energy: -45.530
flat angles P-C4'-P energy: -35.217
tors. eta vs tors. theta energy: -47.288
Dist. restrs. and SS energy: 1.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -923.327486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.327486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.871665 (E_RNA)
where:
Base-Base interactions energy: -649.862
where: short stacking energy: -266.236
Base-Backbone interact. energy: -0.560
local terms energy: -273.449772
where:
bonds (distance) C4'-P energy: -53.385
bonds (distance) P-C4' energy: -53.592
flat angles C4'-P-C4' energy: -55.689
flat angles P-C4'-P energy: -32.569
tors. eta vs tors. theta energy: -78.214
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -907.784223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.784223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.180147 (E_RNA)
where:
Base-Base interactions energy: -637.414
where: short stacking energy: -265.729
Base-Backbone interact. energy: -0.501
local terms energy: -270.265685
where:
bonds (distance) C4'-P energy: -41.439
bonds (distance) P-C4' energy: -53.277
flat angles C4'-P-C4' energy: -57.456
flat angles P-C4'-P energy: -41.460
tors. eta vs tors. theta energy: -76.634
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -901.553590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.553590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.212746 (E_RNA)
where:
Base-Base interactions energy: -654.142
where: short stacking energy: -271.217
Base-Backbone interact. energy: -0.316
local terms energy: -247.754795
where:
bonds (distance) C4'-P energy: -47.935
bonds (distance) P-C4' energy: -39.803
flat angles C4'-P-C4' energy: -48.281
flat angles P-C4'-P energy: -34.290
tors. eta vs tors. theta energy: -77.446
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: 6
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -856.928574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.928574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.665701 (E_RNA)
where:
Base-Base interactions energy: -600.559
where: short stacking energy: -241.412
Base-Backbone interact. energy: -0.164
local terms energy: -256.942312
where:
bonds (distance) C4'-P energy: -55.829
bonds (distance) P-C4' energy: -49.975
flat angles C4'-P-C4' energy: -43.426
flat angles P-C4'-P energy: -34.159
tors. eta vs tors. theta energy: -73.553
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: 5, replica: 9
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -842.030082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.030082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.467667 (E_RNA)
where:
Base-Base interactions energy: -602.736
where: short stacking energy: -240.944
Base-Backbone interact. energy: -0.776
local terms energy: -238.955693
where:
bonds (distance) C4'-P energy: -45.530
bonds (distance) P-C4' energy: -42.046
flat angles C4'-P-C4' energy: -52.618
flat angles P-C4'-P energy: -29.191
tors. eta vs tors. theta energy: -69.571
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: 1
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -778.079762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.079762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.764452 (E_RNA)
where:
Base-Base interactions energy: -564.359
where: short stacking energy: -226.009
Base-Backbone interact. energy: -2.029
local terms energy: -212.377014
where:
bonds (distance) C4'-P energy: -27.675
bonds (distance) P-C4' energy: -42.780
flat angles C4'-P-C4' energy: -55.264
flat angles P-C4'-P energy: -35.844
tors. eta vs tors. theta energy: -50.814
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: 5
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -759.573172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.573172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.662342 (E_RNA)
where:
Base-Base interactions energy: -550.870
where: short stacking energy: -216.954
Base-Backbone interact. energy: 0.593
local terms energy: -216.386033
where:
bonds (distance) C4'-P energy: -40.410
bonds (distance) P-C4' energy: -45.044
flat angles C4'-P-C4' energy: -45.938
flat angles P-C4'-P energy: -32.211
tors. eta vs tors. theta energy: -52.782
Dist. restrs. and SS energy: 7.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -746.433396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.433396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.865527 (E_RNA)
where:
Base-Base interactions energy: -529.223
where: short stacking energy: -213.482
Base-Backbone interact. energy: 0.574
local terms energy: -218.215929
where:
bonds (distance) C4'-P energy: -25.744
bonds (distance) P-C4' energy: -51.136
flat angles C4'-P-C4' energy: -52.316
flat angles P-C4'-P energy: -32.330
tors. eta vs tors. theta energy: -56.688
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -743.970114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.970114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.449850 (E_RNA)
where:
Base-Base interactions energy: -529.605
where: short stacking energy: -210.940
Base-Backbone interact. energy: -0.122
local terms energy: -216.722849
where:
bonds (distance) C4'-P energy: -31.757
bonds (distance) P-C4' energy: -54.539
flat angles C4'-P-C4' energy: -41.977
flat angles P-C4'-P energy: -28.285
tors. eta vs tors. theta energy: -60.165
Dist. restrs. and SS energy: 2.480 (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: 4
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -704.993527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.993527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.430585 (E_RNA)
where:
Base-Base interactions energy: -507.013
where: short stacking energy: -191.176
Base-Backbone interact. energy: -0.252
local terms energy: -200.166194
where:
bonds (distance) C4'-P energy: -45.833
bonds (distance) P-C4' energy: -40.235
flat angles C4'-P-C4' energy: -42.639
flat angles P-C4'-P energy: -22.651
tors. eta vs tors. theta energy: -48.808
Dist. restrs. and SS energy: 2.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -917.285278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.285278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.680936 (E_RNA)
where:
Base-Base interactions energy: -639.844
where: short stacking energy: -266.232
Base-Backbone interact. energy: -0.357
local terms energy: -277.479557
where:
bonds (distance) C4'-P energy: -43.968
bonds (distance) P-C4' energy: -53.798
flat angles C4'-P-C4' energy: -60.480
flat angles P-C4'-P energy: -43.268
tors. eta vs tors. theta energy: -75.965
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -912.206492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.206492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.868419 (E_RNA)
where:
Base-Base interactions energy: -649.137
where: short stacking energy: -280.357
Base-Backbone interact. energy: 0.074
local terms energy: -263.806112
where:
bonds (distance) C4'-P energy: -47.183
bonds (distance) P-C4' energy: -55.744
flat angles C4'-P-C4' energy: -50.728
flat angles P-C4'-P energy: -33.915
tors. eta vs tors. theta energy: -76.236
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: 3
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -897.208318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.208318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.159380 (E_RNA)
where:
Base-Base interactions energy: -643.492
where: short stacking energy: -261.836
Base-Backbone interact. energy: 0.348
local terms energy: -256.015655
where:
bonds (distance) C4'-P energy: -44.035
bonds (distance) P-C4' energy: -45.945
flat angles C4'-P-C4' energy: -57.004
flat angles P-C4'-P energy: -35.891
tors. eta vs tors. theta energy: -73.141
Dist. restrs. and SS energy: 1.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -864.462962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.462962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.277828 (E_RNA)
where:
Base-Base interactions energy: -607.690
where: short stacking energy: -241.702
Base-Backbone interact. energy: -0.761
local terms energy: -256.826605
where:
bonds (distance) C4'-P energy: -49.119
bonds (distance) P-C4' energy: -44.858
flat angles C4'-P-C4' energy: -51.748
flat angles P-C4'-P energy: -36.606
tors. eta vs tors. theta energy: -74.495
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: 9
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -844.961676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.961676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.279375 (E_RNA)
where:
Base-Base interactions energy: -592.166
where: short stacking energy: -252.130
Base-Backbone interact. energy: -0.291
local terms energy: -252.821908
where:
bonds (distance) C4'-P energy: -45.825
bonds (distance) P-C4' energy: -47.534
flat angles C4'-P-C4' energy: -50.523
flat angles P-C4'-P energy: -39.743
tors. eta vs tors. theta energy: -69.198
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: 5
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -805.010764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.010764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.641617 (E_RNA)
where:
Base-Base interactions energy: -549.519
where: short stacking energy: -219.717
Base-Backbone interact. energy: -0.557
local terms energy: -255.565200
where:
bonds (distance) C4'-P energy: -53.067
bonds (distance) P-C4' energy: -51.649
flat angles C4'-P-C4' energy: -53.947
flat angles P-C4'-P energy: -38.951
tors. eta vs tors. theta energy: -57.951
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: 7, replica: 1
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -774.854086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.854086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.195930 (E_RNA)
where:
Base-Base interactions energy: -551.402
where: short stacking energy: -216.766
Base-Backbone interact. energy: -0.887
local terms energy: -223.907441
where:
bonds (distance) C4'-P energy: -50.832
bonds (distance) P-C4' energy: -37.181
flat angles C4'-P-C4' energy: -50.845
flat angles P-C4'-P energy: -31.091
tors. eta vs tors. theta energy: -53.958
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: 2
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -783.642410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.642410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.293919 (E_RNA)
where:
Base-Base interactions energy: -540.308
where: short stacking energy: -222.144
Base-Backbone interact. energy: -2.145
local terms energy: -241.841291
where:
bonds (distance) C4'-P energy: -40.067
bonds (distance) P-C4' energy: -45.117
flat angles C4'-P-C4' energy: -53.558
flat angles P-C4'-P energy: -37.303
tors. eta vs tors. theta energy: -65.795
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: 9, replica: 8
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -755.288123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.288123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.752345 (E_RNA)
where:
Base-Base interactions energy: -534.329
where: short stacking energy: -231.454
Base-Backbone interact. energy: -0.461
local terms energy: -221.962436
where:
bonds (distance) C4'-P energy: -39.326
bonds (distance) P-C4' energy: -37.766
flat angles C4'-P-C4' energy: -38.689
flat angles P-C4'-P energy: -36.760
tors. eta vs tors. theta energy: -69.421
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: 10, replica: 4
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -658.677633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.677633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.075307 (E_RNA)
where:
Base-Base interactions energy: -470.093
where: short stacking energy: -192.076
Base-Backbone interact. energy: 0.243
local terms energy: -190.225373
where:
bonds (distance) C4'-P energy: -38.629
bonds (distance) P-C4' energy: -39.515
flat angles C4'-P-C4' energy: -49.054
flat angles P-C4'-P energy: -23.597
tors. eta vs tors. theta energy: -39.431
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: 1, replica: 10
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -939.977946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.977946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.777909 (E_RNA)
where:
Base-Base interactions energy: -668.696
where: short stacking energy: -268.963
Base-Backbone interact. energy: -0.381
local terms energy: -271.700870
where:
bonds (distance) C4'-P energy: -44.373
bonds (distance) P-C4' energy: -52.425
flat angles C4'-P-C4' energy: -56.754
flat angles P-C4'-P energy: -37.671
tors. eta vs tors. theta energy: -80.477
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: 7
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -918.209268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.209268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.587072 (E_RNA)
where:
Base-Base interactions energy: -646.895
where: short stacking energy: -263.692
Base-Backbone interact. energy: -0.904
local terms energy: -270.788209
where:
bonds (distance) C4'-P energy: -45.606
bonds (distance) P-C4' energy: -56.532
flat angles C4'-P-C4' energy: -60.269
flat angles P-C4'-P energy: -31.853
tors. eta vs tors. theta energy: -76.529
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: 3, replica: 6
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -888.659553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.659553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.809980 (E_RNA)
where:
Base-Base interactions energy: -621.306
where: short stacking energy: -254.963
Base-Backbone interact. energy: -0.237
local terms energy: -268.267211
where:
bonds (distance) C4'-P energy: -51.743
bonds (distance) P-C4' energy: -46.889
flat angles C4'-P-C4' energy: -57.093
flat angles P-C4'-P energy: -41.407
tors. eta vs tors. theta energy: -71.135
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: 4, replica: 3
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -867.709886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.709886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.026231 (E_RNA)
where:
Base-Base interactions energy: -603.728
where: short stacking energy: -254.546
Base-Backbone interact. energy: -0.028
local terms energy: -265.270380
where:
bonds (distance) C4'-P energy: -40.111
bonds (distance) P-C4' energy: -45.046
flat angles C4'-P-C4' energy: -55.150
flat angles P-C4'-P energy: -44.610
tors. eta vs tors. theta energy: -80.353
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: 5, replica: 9
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -847.504829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.504829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.811343 (E_RNA)
where:
Base-Base interactions energy: -595.339
where: short stacking energy: -244.135
Base-Backbone interact. energy: -0.320
local terms energy: -252.152791
where:
bonds (distance) C4'-P energy: -48.350
bonds (distance) P-C4' energy: -45.085
flat angles C4'-P-C4' energy: -50.112
flat angles P-C4'-P energy: -31.870
tors. eta vs tors. theta energy: -76.736
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -815.729875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.729875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.766534 (E_RNA)
where:
Base-Base interactions energy: -588.226
where: short stacking energy: -237.882
Base-Backbone interact. energy: -0.788
local terms energy: -227.752794
where:
bonds (distance) C4'-P energy: -40.991
bonds (distance) P-C4' energy: -41.148
flat angles C4'-P-C4' energy: -44.594
flat angles P-C4'-P energy: -34.088
tors. eta vs tors. theta energy: -66.932
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: 7, replica: 2
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -796.665710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.665710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.680470 (E_RNA)
where:
Base-Base interactions energy: -562.607
where: short stacking energy: -239.340
Base-Backbone interact. energy: -0.223
local terms energy: -234.850835
where:
bonds (distance) C4'-P energy: -39.028
bonds (distance) P-C4' energy: -45.028
flat angles C4'-P-C4' energy: -59.098
flat angles P-C4'-P energy: -30.978
tors. eta vs tors. theta energy: -60.719
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: 8, replica: 1
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -742.263205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.263205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.854691 (E_RNA)
where:
Base-Base interactions energy: -553.447
where: short stacking energy: -205.430
Base-Backbone interact. energy: -0.208
local terms energy: -189.199119
where:
bonds (distance) C4'-P energy: -34.908
bonds (distance) P-C4' energy: -38.117
flat angles C4'-P-C4' energy: -46.785
flat angles P-C4'-P energy: -17.726
tors. eta vs tors. theta energy: -51.663
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -739.195931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.195931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.536020 (E_RNA)
where:
Base-Base interactions energy: -526.767
where: short stacking energy: -203.631
Base-Backbone interact. energy: -0.810
local terms energy: -212.958322
where:
bonds (distance) C4'-P energy: -40.455
bonds (distance) P-C4' energy: -38.236
flat angles C4'-P-C4' energy: -44.275
flat angles P-C4'-P energy: -31.163
tors. eta vs tors. theta energy: -58.829
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: 10, replica: 4
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -641.180201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.180201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.015411 (E_RNA)
where:
Base-Base interactions energy: -458.400
where: short stacking energy: -180.390
Base-Backbone interact. energy: -0.588
local terms energy: -186.027656
where:
bonds (distance) C4'-P energy: -37.230
bonds (distance) P-C4' energy: -50.135
flat angles C4'-P-C4' energy: -29.836
flat angles P-C4'-P energy: -26.998
tors. eta vs tors. theta energy: -41.828
Dist. restrs. and SS energy: 3.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -915.764332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.764332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.167992 (E_RNA)
where:
Base-Base interactions energy: -638.063
where: short stacking energy: -265.329
Base-Backbone interact. energy: -0.088
local terms energy: -278.017316
where:
bonds (distance) C4'-P energy: -48.914
bonds (distance) P-C4' energy: -57.651
flat angles C4'-P-C4' energy: -50.147
flat angles P-C4'-P energy: -44.055
tors. eta vs tors. theta energy: -77.250
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: 7
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -913.168412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.168412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.916722 (E_RNA)
where:
Base-Base interactions energy: -641.948
where: short stacking energy: -258.108
Base-Backbone interact. energy: -2.310
local terms energy: -270.658511
where:
bonds (distance) C4'-P energy: -45.217
bonds (distance) P-C4' energy: -56.799
flat angles C4'-P-C4' energy: -55.957
flat angles P-C4'-P energy: -32.658
tors. eta vs tors. theta energy: -80.027
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: 3, replica: 6
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -874.245650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.245650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.905512 (E_RNA)
where:
Base-Base interactions energy: -606.834
where: short stacking energy: -258.545
Base-Backbone interact. energy: -2.064
local terms energy: -266.007425
where:
bonds (distance) C4'-P energy: -48.936
bonds (distance) P-C4' energy: -52.629
flat angles C4'-P-C4' energy: -55.968
flat angles P-C4'-P energy: -38.410
tors. eta vs tors. theta energy: -70.064
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: 4, replica: 3
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -864.328127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.328127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.546374 (E_RNA)
where:
Base-Base interactions energy: -597.486
where: short stacking energy: -262.345
Base-Backbone interact. energy: -0.330
local terms energy: -267.729986
where:
bonds (distance) C4'-P energy: -45.636
bonds (distance) P-C4' energy: -51.882
flat angles C4'-P-C4' energy: -59.122
flat angles P-C4'-P energy: -36.631
tors. eta vs tors. theta energy: -74.458
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: 5, replica: 9
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -852.715977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.715977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.851207 (E_RNA)
where:
Base-Base interactions energy: -610.593
where: short stacking energy: -260.389
Base-Backbone interact. energy: -0.331
local terms energy: -242.927075
where:
bonds (distance) C4'-P energy: -47.397
bonds (distance) P-C4' energy: -43.869
flat angles C4'-P-C4' energy: -53.086
flat angles P-C4'-P energy: -28.138
tors. eta vs tors. theta energy: -70.436
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: 2
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -814.291943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.291943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.169623 (E_RNA)
where:
Base-Base interactions energy: -562.700
where: short stacking energy: -218.672
Base-Backbone interact. energy: -0.470
local terms energy: -251.999563
where:
bonds (distance) C4'-P energy: -44.168
bonds (distance) P-C4' energy: -55.261
flat angles C4'-P-C4' energy: -46.458
flat angles P-C4'-P energy: -48.676
tors. eta vs tors. theta energy: -57.438
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: 7, replica: 5
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -794.263362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.263362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.304084 (E_RNA)
where:
Base-Base interactions energy: -567.433
where: short stacking energy: -230.127
Base-Backbone interact. energy: -0.452
local terms energy: -227.418772
where:
bonds (distance) C4'-P energy: -37.962
bonds (distance) P-C4' energy: -55.661
flat angles C4'-P-C4' energy: -37.742
flat angles P-C4'-P energy: -31.333
tors. eta vs tors. theta energy: -64.720
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: 8, replica: 8
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -762.326494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.326494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.763092 (E_RNA)
where:
Base-Base interactions energy: -542.870
where: short stacking energy: -214.627
Base-Backbone interact. energy: 0.639
local terms energy: -220.532674
where:
bonds (distance) C4'-P energy: -41.563
bonds (distance) P-C4' energy: -40.102
flat angles C4'-P-C4' energy: -47.162
flat angles P-C4'-P energy: -31.965
tors. eta vs tors. theta energy: -59.740
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: 9, replica: 1
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -759.066000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.066000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.117625 (E_RNA)
where:
Base-Base interactions energy: -534.689
where: short stacking energy: -229.333
Base-Backbone interact. energy: -0.761
local terms energy: -224.668380
where:
bonds (distance) C4'-P energy: -30.536
bonds (distance) P-C4' energy: -48.014
flat angles C4'-P-C4' energy: -49.062
flat angles P-C4'-P energy: -30.225
tors. eta vs tors. theta energy: -66.831
Dist. restrs. and SS energy: 1.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -654.688847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.688847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.477238 (E_RNA)
where:
Base-Base interactions energy: -462.652
where: short stacking energy: -180.128
Base-Backbone interact. energy: -0.445
local terms energy: -195.380680
where:
bonds (distance) C4'-P energy: -44.092
bonds (distance) P-C4' energy: -37.203
flat angles C4'-P-C4' energy: -39.852
flat angles P-C4'-P energy: -27.843
tors. eta vs tors. theta energy: -46.391
Dist. restrs. and SS energy: 3.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -935.419160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.419160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.411822 (E_RNA)
where:
Base-Base interactions energy: -648.065
where: short stacking energy: -275.030
Base-Backbone interact. energy: -0.079
local terms energy: -288.268574
where:
bonds (distance) C4'-P energy: -56.614
bonds (distance) P-C4' energy: -52.829
flat angles C4'-P-C4' energy: -57.785
flat angles P-C4'-P energy: -43.771
tors. eta vs tors. theta energy: -77.270
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -897.490023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.490023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.153865 (E_RNA)
where:
Base-Base interactions energy: -616.395
where: short stacking energy: -268.318
Base-Backbone interact. energy: -0.013
local terms energy: -281.745965
where:
bonds (distance) C4'-P energy: -44.009
bonds (distance) P-C4' energy: -54.533
flat angles C4'-P-C4' energy: -62.149
flat angles P-C4'-P energy: -43.014
tors. eta vs tors. theta energy: -78.042
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: 3
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -883.401202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.401202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.001380 (E_RNA)
where:
Base-Base interactions energy: -625.398
where: short stacking energy: -258.988
Base-Backbone interact. energy: -0.872
local terms energy: -257.731619
where:
bonds (distance) C4'-P energy: -42.266
bonds (distance) P-C4' energy: -45.311
flat angles C4'-P-C4' energy: -57.733
flat angles P-C4'-P energy: -40.043
tors. eta vs tors. theta energy: -72.379
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: 6
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -847.855108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.855108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.291712 (E_RNA)
where:
Base-Base interactions energy: -607.490
where: short stacking energy: -244.612
Base-Backbone interact. energy: -0.373
local terms energy: -240.428629
where:
bonds (distance) C4'-P energy: -42.778
bonds (distance) P-C4' energy: -54.534
flat angles C4'-P-C4' energy: -46.152
flat angles P-C4'-P energy: -23.448
tors. eta vs tors. theta energy: -73.517
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -837.883650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.883650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.515656 (E_RNA)
where:
Base-Base interactions energy: -594.640
where: short stacking energy: -249.246
Base-Backbone interact. energy: -0.425
local terms energy: -245.450797
where:
bonds (distance) C4'-P energy: -47.482
bonds (distance) P-C4' energy: -49.535
flat angles C4'-P-C4' energy: -55.971
flat angles P-C4'-P energy: -28.132
tors. eta vs tors. theta energy: -64.330
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: 6, replica: 9
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -840.234074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.234074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.468112 (E_RNA)
where:
Base-Base interactions energy: -583.430
where: short stacking energy: -226.945
Base-Backbone interact. energy: -1.331
local terms energy: -256.706452
where:
bonds (distance) C4'-P energy: -43.659
bonds (distance) P-C4' energy: -59.853
flat angles C4'-P-C4' energy: -42.818
flat angles P-C4'-P energy: -37.262
tors. eta vs tors. theta energy: -73.114
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: 7, replica: 8
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -811.122406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.122406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.537979 (E_RNA)
where:
Base-Base interactions energy: -567.422
where: short stacking energy: -233.915
Base-Backbone interact. energy: -1.522
local terms energy: -245.593450
where:
bonds (distance) C4'-P energy: -48.425
bonds (distance) P-C4' energy: -48.092
flat angles C4'-P-C4' energy: -51.524
flat angles P-C4'-P energy: -34.054
tors. eta vs tors. theta energy: -63.499
Dist. restrs. and SS energy: 3.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -791.401300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.401300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.950013 (E_RNA)
where:
Base-Base interactions energy: -566.914
where: short stacking energy: -232.990
Base-Backbone interact. energy: -0.963
local terms energy: -224.072767
where:
bonds (distance) C4'-P energy: -30.247
bonds (distance) P-C4' energy: -50.542
flat angles C4'-P-C4' energy: -43.332
flat angles P-C4'-P energy: -32.891
tors. eta vs tors. theta energy: -67.061
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: 9, replica: 1
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -731.028000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.028000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.452356 (E_RNA)
where:
Base-Base interactions energy: -511.859
where: short stacking energy: -195.925
Base-Backbone interact. energy: -0.475
local terms energy: -219.118063
where:
bonds (distance) C4'-P energy: -36.751
bonds (distance) P-C4' energy: -40.804
flat angles C4'-P-C4' energy: -51.963
flat angles P-C4'-P energy: -26.419
tors. eta vs tors. theta energy: -63.183
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: 10, replica: 4
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -667.122722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.122722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.467000 (E_RNA)
where:
Base-Base interactions energy: -467.379
where: short stacking energy: -193.397
Base-Backbone interact. energy: -0.550
local terms energy: -200.537943
where:
bonds (distance) C4'-P energy: -40.366
bonds (distance) P-C4' energy: -33.224
flat angles C4'-P-C4' energy: -51.971
flat angles P-C4'-P energy: -28.488
tors. eta vs tors. theta energy: -46.490
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: 1, replica: 7
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -935.452205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.452205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.255546 (E_RNA)
where:
Base-Base interactions energy: -660.432
where: short stacking energy: -274.431
Base-Backbone interact. energy: 0.641
local terms energy: -276.464278
where:
bonds (distance) C4'-P energy: -46.033
bonds (distance) P-C4' energy: -54.013
flat angles C4'-P-C4' energy: -56.792
flat angles P-C4'-P energy: -38.784
tors. eta vs tors. theta energy: -80.843
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: 2, replica: 3
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -918.616919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.616919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.021877 (E_RNA)
where:
Base-Base interactions energy: -652.937
where: short stacking energy: -279.895
Base-Backbone interact. energy: -1.047
local terms energy: -265.037945
where:
bonds (distance) C4'-P energy: -49.667
bonds (distance) P-C4' energy: -42.145
flat angles C4'-P-C4' energy: -61.387
flat angles P-C4'-P energy: -33.831
tors. eta vs tors. theta energy: -78.007
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: 10
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -887.901332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.901332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.640136 (E_RNA)
where:
Base-Base interactions energy: -625.422
where: short stacking energy: -265.759
Base-Backbone interact. energy: -0.072
local terms energy: -263.146106
where:
bonds (distance) C4'-P energy: -39.586
bonds (distance) P-C4' energy: -49.420
flat angles C4'-P-C4' energy: -52.383
flat angles P-C4'-P energy: -43.700
tors. eta vs tors. theta energy: -78.057
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: 6
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -854.890844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.890844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.817506 (E_RNA)
where:
Base-Base interactions energy: -609.412
where: short stacking energy: -235.320
Base-Backbone interact. energy: -1.260
local terms energy: -245.145665
where:
bonds (distance) C4'-P energy: -32.546
bonds (distance) P-C4' energy: -53.300
flat angles C4'-P-C4' energy: -53.605
flat angles P-C4'-P energy: -38.262
tors. eta vs tors. theta energy: -67.433
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: 5, replica: 2
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -836.461648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.461648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.369396 (E_RNA)
where:
Base-Base interactions energy: -603.229
where: short stacking energy: -227.153
Base-Backbone interact. energy: -1.123
local terms energy: -233.017663
where:
bonds (distance) C4'-P energy: -41.601
bonds (distance) P-C4' energy: -45.211
flat angles C4'-P-C4' energy: -41.896
flat angles P-C4'-P energy: -39.635
tors. eta vs tors. theta energy: -64.674
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: 9
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -845.936001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.936001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.552375 (E_RNA)
where:
Base-Base interactions energy: -594.438
where: short stacking energy: -237.226
Base-Backbone interact. energy: -0.331
local terms energy: -251.783694
where:
bonds (distance) C4'-P energy: -49.008
bonds (distance) P-C4' energy: -46.072
flat angles C4'-P-C4' energy: -48.141
flat angles P-C4'-P energy: -35.583
tors. eta vs tors. theta energy: -72.980
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -787.600014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.600014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.353969 (E_RNA)
where:
Base-Base interactions energy: -551.452
where: short stacking energy: -217.925
Base-Backbone interact. energy: 0.291
local terms energy: -239.192310
where:
bonds (distance) C4'-P energy: -46.209
bonds (distance) P-C4' energy: -47.213
flat angles C4'-P-C4' energy: -53.408
flat angles P-C4'-P energy: -35.241
tors. eta vs tors. theta energy: -57.121
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: 8, replica: 5
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -764.298809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.298809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.103229 (E_RNA)
where:
Base-Base interactions energy: -539.580
where: short stacking energy: -216.347
Base-Backbone interact. energy: -0.389
local terms energy: -225.133857
where:
bonds (distance) C4'-P energy: -46.613
bonds (distance) P-C4' energy: -39.009
flat angles C4'-P-C4' energy: -45.563
flat angles P-C4'-P energy: -24.713
tors. eta vs tors. theta energy: -69.236
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -737.092975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.092975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.079239 (E_RNA)
where:
Base-Base interactions energy: -537.258
where: short stacking energy: -205.591
Base-Backbone interact. energy: 1.671
local terms energy: -202.492310
where:
bonds (distance) C4'-P energy: -17.099
bonds (distance) P-C4' energy: -49.489
flat angles C4'-P-C4' energy: -37.004
flat angles P-C4'-P energy: -39.820
tors. eta vs tors. theta energy: -59.080
Dist. restrs. and SS energy: 0.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -591.108313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.108313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.089919 (E_RNA)
where:
Base-Base interactions energy: -413.709
where: short stacking energy: -167.706
Base-Backbone interact. energy: 2.327
local terms energy: -185.708480
where:
bonds (distance) C4'-P energy: -48.392
bonds (distance) P-C4' energy: -37.052
flat angles C4'-P-C4' energy: -39.676
flat angles P-C4'-P energy: -20.695
tors. eta vs tors. theta energy: -39.893
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: 1, replica: 7
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -938.158965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.158965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.668806 (E_RNA)
where:
Base-Base interactions energy: -660.957
where: short stacking energy: -270.818
Base-Backbone interact. energy: -0.909
local terms energy: -276.803240
where:
bonds (distance) C4'-P energy: -54.745
bonds (distance) P-C4' energy: -57.260
flat angles C4'-P-C4' energy: -53.342
flat angles P-C4'-P energy: -38.983
tors. eta vs tors. theta energy: -72.474
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: 3
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -921.318060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.318060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.808084 (E_RNA)
where:
Base-Base interactions energy: -644.242
where: short stacking energy: -278.789
Base-Backbone interact. energy: -1.587
local terms energy: -275.978980
where:
bonds (distance) C4'-P energy: -46.253
bonds (distance) P-C4' energy: -48.943
flat angles C4'-P-C4' energy: -62.288
flat angles P-C4'-P energy: -35.558
tors. eta vs tors. theta energy: -82.937
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: 3, replica: 6
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -895.684514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.684514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.931136 (E_RNA)
where:
Base-Base interactions energy: -637.705
where: short stacking energy: -265.400
Base-Backbone interact. energy: -0.309
local terms energy: -257.917342
where:
bonds (distance) C4'-P energy: -43.885
bonds (distance) P-C4' energy: -53.700
flat angles C4'-P-C4' energy: -51.372
flat angles P-C4'-P energy: -34.174
tors. eta vs tors. theta energy: -74.786
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -887.309238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.309238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.204121 (E_RNA)
where:
Base-Base interactions energy: -628.968
where: short stacking energy: -277.806
Base-Backbone interact. energy: 0.824
local terms energy: -260.060340
where:
bonds (distance) C4'-P energy: -40.573
bonds (distance) P-C4' energy: -44.749
flat angles C4'-P-C4' energy: -53.220
flat angles P-C4'-P energy: -42.181
tors. eta vs tors. theta energy: -79.337
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: 5, replica: 2
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -838.660104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.660104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.549818 (E_RNA)
where:
Base-Base interactions energy: -581.173
where: short stacking energy: -244.525
Base-Backbone interact. energy: -0.386
local terms energy: -257.990958
where:
bonds (distance) C4'-P energy: -47.578
bonds (distance) P-C4' energy: -36.820
flat angles C4'-P-C4' energy: -54.050
flat angles P-C4'-P energy: -49.594
tors. eta vs tors. theta energy: -69.948
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: 6, replica: 9
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -843.051065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.051065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.469028 (E_RNA)
where:
Base-Base interactions energy: -603.541
where: short stacking energy: -231.108
Base-Backbone interact. energy: -0.645
local terms energy: -239.282863
where:
bonds (distance) C4'-P energy: -39.173
bonds (distance) P-C4' energy: -46.966
flat angles C4'-P-C4' energy: -54.881
flat angles P-C4'-P energy: -32.786
tors. eta vs tors. theta energy: -65.477
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -741.534750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.534750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.494083 (E_RNA)
where:
Base-Base interactions energy: -525.866
where: short stacking energy: -213.033
Base-Backbone interact. energy: -0.553
local terms energy: -218.075238
where:
bonds (distance) C4'-P energy: -51.926
bonds (distance) P-C4' energy: -42.179
flat angles C4'-P-C4' energy: -44.288
flat angles P-C4'-P energy: -23.932
tors. eta vs tors. theta energy: -55.750
Dist. restrs. and SS energy: 2.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -750.246906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.246906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.415475 (E_RNA)
where:
Base-Base interactions energy: -510.353
where: short stacking energy: -209.320
Base-Backbone interact. energy: -0.123
local terms energy: -241.939265
where:
bonds (distance) C4'-P energy: -54.830
bonds (distance) P-C4' energy: -46.959
flat angles C4'-P-C4' energy: -50.351
flat angles P-C4'-P energy: -33.808
tors. eta vs tors. theta energy: -55.992
Dist. restrs. and SS energy: 2.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -735.263071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.263071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.958110 (E_RNA)
where:
Base-Base interactions energy: -520.130
where: short stacking energy: -220.821
Base-Backbone interact. energy: -0.592
local terms energy: -215.236580
where:
bonds (distance) C4'-P energy: -43.623
bonds (distance) P-C4' energy: -44.945
flat angles C4'-P-C4' energy: -44.000
flat angles P-C4'-P energy: -28.194
tors. eta vs tors. theta energy: -54.476
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: 10, replica: 4
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -580.309737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.309737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.397139 (E_RNA)
where:
Base-Base interactions energy: -406.133
where: short stacking energy: -153.326
Base-Backbone interact. energy: -0.999
local terms energy: -179.264485
where:
bonds (distance) C4'-P energy: -39.167
bonds (distance) P-C4' energy: -49.911
flat angles C4'-P-C4' energy: -39.613
flat angles P-C4'-P energy: -20.072
tors. eta vs tors. theta energy: -30.502
Dist. restrs. and SS energy: 6.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -939.192490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.192490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.381117 (E_RNA)
where:
Base-Base interactions energy: -663.379
where: short stacking energy: -257.957
Base-Backbone interact. energy: -0.247
local terms energy: -275.755524
where:
bonds (distance) C4'-P energy: -51.710
bonds (distance) P-C4' energy: -48.357
flat angles C4'-P-C4' energy: -55.695
flat angles P-C4'-P energy: -42.896
tors. eta vs tors. theta energy: -77.098
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -918.091266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.091266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.377749 (E_RNA)
where:
Base-Base interactions energy: -639.997
where: short stacking energy: -273.537
Base-Backbone interact. energy: -0.524
local terms energy: -277.856634
where:
bonds (distance) C4'-P energy: -52.292
bonds (distance) P-C4' energy: -53.130
flat angles C4'-P-C4' energy: -59.704
flat angles P-C4'-P energy: -36.365
tors. eta vs tors. theta energy: -76.366
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: 3, replica: 6
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -888.416941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.416941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.956869 (E_RNA)
where:
Base-Base interactions energy: -641.337
where: short stacking energy: -253.986
Base-Backbone interact. energy: -1.259
local terms energy: -246.360937
where:
bonds (distance) C4'-P energy: -40.960
bonds (distance) P-C4' energy: -47.618
flat angles C4'-P-C4' energy: -56.171
flat angles P-C4'-P energy: -26.609
tors. eta vs tors. theta energy: -75.003
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -852.834460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.834460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.292660 (E_RNA)
where:
Base-Base interactions energy: -592.615
where: short stacking energy: -248.002
Base-Backbone interact. energy: -1.440
local terms energy: -261.237834
where:
bonds (distance) C4'-P energy: -50.675
bonds (distance) P-C4' energy: -56.895
flat angles C4'-P-C4' energy: -52.368
flat angles P-C4'-P energy: -33.303
tors. eta vs tors. theta energy: -67.996
Dist. restrs. and SS energy: 2.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -857.611654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.611654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.577007 (E_RNA)
where:
Base-Base interactions energy: -598.635
where: short stacking energy: -252.458
Base-Backbone interact. energy: 1.985
local terms energy: -261.926651
where:
bonds (distance) C4'-P energy: -48.259
bonds (distance) P-C4' energy: -49.507
flat angles C4'-P-C4' energy: -51.699
flat angles P-C4'-P energy: -34.957
tors. eta vs tors. theta energy: -77.505
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: 6, replica: 9
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -829.840856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.840856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.702418 (E_RNA)
where:
Base-Base interactions energy: -582.429
where: short stacking energy: -244.071
Base-Backbone interact. energy: 2.376
local terms energy: -250.649299
where:
bonds (distance) C4'-P energy: -52.526
bonds (distance) P-C4' energy: -41.249
flat angles C4'-P-C4' energy: -50.830
flat angles P-C4'-P energy: -33.134
tors. eta vs tors. theta energy: -72.910
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: 7, replica: 5
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -731.567493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.567493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.454767 (E_RNA)
where:
Base-Base interactions energy: -504.003
where: short stacking energy: -201.589
Base-Backbone interact. energy: -1.089
local terms energy: -228.362490
where:
bonds (distance) C4'-P energy: -42.705
bonds (distance) P-C4' energy: -46.383
flat angles C4'-P-C4' energy: -50.709
flat angles P-C4'-P energy: -34.800
tors. eta vs tors. theta energy: -53.766
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: 8, replica: 1
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -758.588364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.588364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.946427 (E_RNA)
where:
Base-Base interactions energy: -532.698
where: short stacking energy: -209.180
Base-Backbone interact. energy: -0.789
local terms energy: -227.458927
where:
bonds (distance) C4'-P energy: -41.360
bonds (distance) P-C4' energy: -45.348
flat angles C4'-P-C4' energy: -52.789
flat angles P-C4'-P energy: -27.783
tors. eta vs tors. theta energy: -60.179
Dist. restrs. and SS energy: 2.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -715.460564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.460564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.076816 (E_RNA)
where:
Base-Base interactions energy: -502.384
where: short stacking energy: -191.924
Base-Backbone interact. energy: 0.987
local terms energy: -214.679696
where:
bonds (distance) C4'-P energy: -42.142
bonds (distance) P-C4' energy: -41.957
flat angles C4'-P-C4' energy: -54.774
flat angles P-C4'-P energy: -28.838
tors. eta vs tors. theta energy: -46.968
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -610.132674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.132674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.694662 (E_RNA)
where:
Base-Base interactions energy: -444.407
where: short stacking energy: -182.670
Base-Backbone interact. energy: -1.025
local terms energy: -174.263017
where:
bonds (distance) C4'-P energy: -32.919
bonds (distance) P-C4' energy: -41.030
flat angles C4'-P-C4' energy: -34.593
flat angles P-C4'-P energy: -19.624
tors. eta vs tors. theta energy: -46.097
Dist. restrs. and SS energy: 9.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -939.656819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.656819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.029598 (E_RNA)
where:
Base-Base interactions energy: -649.437
where: short stacking energy: -273.837
Base-Backbone interact. energy: -0.205
local terms energy: -291.387469
where:
bonds (distance) C4'-P energy: -55.007
bonds (distance) P-C4' energy: -55.506
flat angles C4'-P-C4' energy: -61.186
flat angles P-C4'-P energy: -38.300
tors. eta vs tors. theta energy: -81.389
Dist. restrs. and SS energy: 1.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -915.875919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.875919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.734868 (E_RNA)
where:
Base-Base interactions energy: -632.018
where: short stacking energy: -264.283
Base-Backbone interact. energy: -1.922
local terms energy: -282.794336
where:
bonds (distance) C4'-P energy: -51.370
bonds (distance) P-C4' energy: -53.140
flat angles C4'-P-C4' energy: -62.566
flat angles P-C4'-P energy: -37.000
tors. eta vs tors. theta energy: -78.719
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: 3, replica: 6
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -877.813305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.813305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.585624 (E_RNA)
where:
Base-Base interactions energy: -614.497
where: short stacking energy: -253.592
Base-Backbone interact. energy: 0.252
local terms energy: -264.341431
where:
bonds (distance) C4'-P energy: -47.457
bonds (distance) P-C4' energy: -52.009
flat angles C4'-P-C4' energy: -53.600
flat angles P-C4'-P energy: -36.984
tors. eta vs tors. theta energy: -74.292
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: 4, replica: 2
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -870.745879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.745879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.410728 (E_RNA)
where:
Base-Base interactions energy: -629.117
where: short stacking energy: -251.093
Base-Backbone interact. energy: -1.067
local terms energy: -241.226987
where:
bonds (distance) C4'-P energy: -41.722
bonds (distance) P-C4' energy: -45.100
flat angles C4'-P-C4' energy: -53.819
flat angles P-C4'-P energy: -31.597
tors. eta vs tors. theta energy: -68.989
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: 5, replica: 10
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -846.890478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.890478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.103742 (E_RNA)
where:
Base-Base interactions energy: -589.252
where: short stacking energy: -235.385
Base-Backbone interact. energy: 3.516
local terms energy: -261.367331
where:
bonds (distance) C4'-P energy: -53.045
bonds (distance) P-C4' energy: -54.171
flat angles C4'-P-C4' energy: -52.131
flat angles P-C4'-P energy: -33.096
tors. eta vs tors. theta energy: -68.925
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -829.723832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.723832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.776171 (E_RNA)
where:
Base-Base interactions energy: -576.651
where: short stacking energy: -241.636
Base-Backbone interact. energy: 3.360
local terms energy: -257.485180
where:
bonds (distance) C4'-P energy: -47.353
bonds (distance) P-C4' energy: -44.075
flat angles C4'-P-C4' energy: -58.224
flat angles P-C4'-P energy: -38.880
tors. eta vs tors. theta energy: -68.954
Dist. restrs. and SS energy: 1.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -762.755126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.755126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.249946 (E_RNA)
where:
Base-Base interactions energy: -518.227
where: short stacking energy: -207.869
Base-Backbone interact. energy: -2.521
local terms energy: -242.502313
where:
bonds (distance) C4'-P energy: -53.450
bonds (distance) P-C4' energy: -50.829
flat angles C4'-P-C4' energy: -46.314
flat angles P-C4'-P energy: -34.279
tors. eta vs tors. theta energy: -57.630
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -738.874492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.874492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.398853 (E_RNA)
where:
Base-Base interactions energy: -528.299
where: short stacking energy: -205.544
Base-Backbone interact. energy: 0.332
local terms energy: -212.431660
where:
bonds (distance) C4'-P energy: -42.972
bonds (distance) P-C4' energy: -41.624
flat angles C4'-P-C4' energy: -44.591
flat angles P-C4'-P energy: -34.936
tors. eta vs tors. theta energy: -48.309
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: 9, replica: 8
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -706.427285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.427285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.633812 (E_RNA)
where:
Base-Base interactions energy: -483.546
where: short stacking energy: -190.775
Base-Backbone interact. energy: 0.064
local terms energy: -224.151548
where:
bonds (distance) C4'-P energy: -37.978
bonds (distance) P-C4' energy: -50.941
flat angles C4'-P-C4' energy: -48.892
flat angles P-C4'-P energy: -28.915
tors. eta vs tors. theta energy: -57.425
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: 10, replica: 4
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -648.077386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.077386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.624367 (E_RNA)
where:
Base-Base interactions energy: -451.027
where: short stacking energy: -194.746
Base-Backbone interact. energy: -0.155
local terms energy: -213.442354
where:
bonds (distance) C4'-P energy: -34.180
bonds (distance) P-C4' energy: -44.860
flat angles C4'-P-C4' energy: -49.200
flat angles P-C4'-P energy: -31.631
tors. eta vs tors. theta energy: -53.572
Dist. restrs. and SS energy: 16.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -932.864825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.864825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.499702 (E_RNA)
where:
Base-Base interactions energy: -638.932
where: short stacking energy: -268.653
Base-Backbone interact. energy: -0.743
local terms energy: -293.824828
where:
bonds (distance) C4'-P energy: -51.025
bonds (distance) P-C4' energy: -53.543
flat angles C4'-P-C4' energy: -64.801
flat angles P-C4'-P energy: -46.958
tors. eta vs tors. theta energy: -77.498
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: 6
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -874.187396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.187396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.538400 (E_RNA)
where:
Base-Base interactions energy: -611.586
where: short stacking energy: -240.545
Base-Backbone interact. energy: -0.388
local terms energy: -262.564886
where:
bonds (distance) C4'-P energy: -47.054
bonds (distance) P-C4' energy: -51.850
flat angles C4'-P-C4' energy: -49.160
flat angles P-C4'-P energy: -41.295
tors. eta vs tors. theta energy: -73.205
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: 3, replica: 7
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -897.729171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.729171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.990073 (E_RNA)
where:
Base-Base interactions energy: -639.246
where: short stacking energy: -259.003
Base-Backbone interact. energy: -1.721
local terms energy: -257.023935
where:
bonds (distance) C4'-P energy: -42.379
bonds (distance) P-C4' energy: -49.119
flat angles C4'-P-C4' energy: -48.621
flat angles P-C4'-P energy: -42.676
tors. eta vs tors. theta energy: -74.230
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -893.460878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.460878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.992164 (E_RNA)
where:
Base-Base interactions energy: -643.961
where: short stacking energy: -253.931
Base-Backbone interact. energy: -0.438
local terms energy: -249.593390
where:
bonds (distance) C4'-P energy: -45.967
bonds (distance) P-C4' energy: -48.043
flat angles C4'-P-C4' energy: -51.845
flat angles P-C4'-P energy: -34.749
tors. eta vs tors. theta energy: -68.989
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: 5, replica: 10
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -829.121410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.121410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.393793 (E_RNA)
where:
Base-Base interactions energy: -597.382
where: short stacking energy: -234.589
Base-Backbone interact. energy: 1.317
local terms energy: -235.329089
where:
bonds (distance) C4'-P energy: -39.229
bonds (distance) P-C4' energy: -43.497
flat angles C4'-P-C4' energy: -59.265
flat angles P-C4'-P energy: -29.340
tors. eta vs tors. theta energy: -63.998
Dist. restrs. and SS energy: 2.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -828.722924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.722924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.589486 (E_RNA)
where:
Base-Base interactions energy: -590.819
where: short stacking energy: -258.085
Base-Backbone interact. energy: 0.436
local terms energy: -239.206829
where:
bonds (distance) C4'-P energy: -42.768
bonds (distance) P-C4' energy: -46.487
flat angles C4'-P-C4' energy: -50.283
flat angles P-C4'-P energy: -32.277
tors. eta vs tors. theta energy: -67.392
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: 1
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -780.232570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.232570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.802692 (E_RNA)
where:
Base-Base interactions energy: -545.573
where: short stacking energy: -229.640
Base-Backbone interact. energy: -0.735
local terms energy: -234.494466
where:
bonds (distance) C4'-P energy: -43.470
bonds (distance) P-C4' energy: -46.343
flat angles C4'-P-C4' energy: -51.533
flat angles P-C4'-P energy: -32.445
tors. eta vs tors. theta energy: -60.703
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -719.679314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.679314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.205493 (E_RNA)
where:
Base-Base interactions energy: -508.076
where: short stacking energy: -206.437
Base-Backbone interact. energy: -0.780
local terms energy: -211.348652
where:
bonds (distance) C4'-P energy: -33.107
bonds (distance) P-C4' energy: -46.539
flat angles C4'-P-C4' energy: -47.961
flat angles P-C4'-P energy: -32.155
tors. eta vs tors. theta energy: -51.588
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -728.001253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.001253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.734003 (E_RNA)
where:
Base-Base interactions energy: -525.035
where: short stacking energy: -210.915
Base-Backbone interact. energy: -1.112
local terms energy: -203.586313
where:
bonds (distance) C4'-P energy: -45.315
bonds (distance) P-C4' energy: -34.638
flat angles C4'-P-C4' energy: -36.277
flat angles P-C4'-P energy: -26.567
tors. eta vs tors. theta energy: -60.789
Dist. restrs. and SS energy: 1.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -628.454732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.454732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.405869 (E_RNA)
where:
Base-Base interactions energy: -434.571
where: short stacking energy: -157.270
Base-Backbone interact. energy: -0.473
local terms energy: -200.362136
where:
bonds (distance) C4'-P energy: -43.538
bonds (distance) P-C4' energy: -41.053
flat angles C4'-P-C4' energy: -48.833
flat angles P-C4'-P energy: -29.101
tors. eta vs tors. theta energy: -37.838
Dist. restrs. and SS energy: 6.951 (S_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: 342
Temperature: 0.900000
Total energy: -928.446661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.446661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.847587 (E_RNA)
where:
Base-Base interactions energy: -654.602
where: short stacking energy: -259.712
Base-Backbone interact. energy: -1.358
local terms energy: -272.887215
where:
bonds (distance) C4'-P energy: -54.138
bonds (distance) P-C4' energy: -47.024
flat angles C4'-P-C4' energy: -60.015
flat angles P-C4'-P energy: -33.012
tors. eta vs tors. theta energy: -78.699
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -886.763431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.763431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.641568 (E_RNA)
where:
Base-Base interactions energy: -630.147
where: short stacking energy: -261.748
Base-Backbone interact. energy: 0.634
local terms energy: -258.128746
where:
bonds (distance) C4'-P energy: -55.749
bonds (distance) P-C4' energy: -46.249
flat angles C4'-P-C4' energy: -54.293
flat angles P-C4'-P energy: -24.791
tors. eta vs tors. theta energy: -77.047
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: 3, replica: 7
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -899.779995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.779995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.169964 (E_RNA)
where:
Base-Base interactions energy: -626.319
where: short stacking energy: -255.840
Base-Backbone interact. energy: -1.084
local terms energy: -272.766438
where:
bonds (distance) C4'-P energy: -54.373
bonds (distance) P-C4' energy: -46.902
flat angles C4'-P-C4' energy: -55.859
flat angles P-C4'-P energy: -38.449
tors. eta vs tors. theta energy: -77.183
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: 4, replica: 2
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -868.731998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.731998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.399823 (E_RNA)
where:
Base-Base interactions energy: -612.444
where: short stacking energy: -250.533
Base-Backbone interact. energy: -1.167
local terms energy: -257.788543
where:
bonds (distance) C4'-P energy: -48.420
bonds (distance) P-C4' energy: -41.833
flat angles C4'-P-C4' energy: -59.714
flat angles P-C4'-P energy: -38.761
tors. eta vs tors. theta energy: -69.061
Dist. restrs. and SS energy: 2.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -834.865577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.865577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.250381 (E_RNA)
where:
Base-Base interactions energy: -600.025
where: short stacking energy: -251.881
Base-Backbone interact. energy: -0.116
local terms energy: -239.109307
where:
bonds (distance) C4'-P energy: -39.914
bonds (distance) P-C4' energy: -40.735
flat angles C4'-P-C4' energy: -47.033
flat angles P-C4'-P energy: -37.265
tors. eta vs tors. theta energy: -74.162
Dist. restrs. and SS energy: 4.385 (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: 10
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -833.741606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.741606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.305008 (E_RNA)
where:
Base-Base interactions energy: -585.974
where: short stacking energy: -239.206
Base-Backbone interact. energy: -1.125
local terms energy: -247.206083
where:
bonds (distance) C4'-P energy: -35.473
bonds (distance) P-C4' energy: -47.489
flat angles C4'-P-C4' energy: -51.847
flat angles P-C4'-P energy: -38.554
tors. eta vs tors. theta energy: -73.842
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: 7, replica: 1
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -789.256041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.256041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.463867 (E_RNA)
where:
Base-Base interactions energy: -570.854
where: short stacking energy: -232.501
Base-Backbone interact. energy: 0.020
local terms energy: -220.630252
where:
bonds (distance) C4'-P energy: -42.568
bonds (distance) P-C4' energy: -30.462
flat angles C4'-P-C4' energy: -44.574
flat angles P-C4'-P energy: -46.166
tors. eta vs tors. theta energy: -56.861
Dist. restrs. and SS energy: 2.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -769.136498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.136498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.016447 (E_RNA)
where:
Base-Base interactions energy: -540.640
where: short stacking energy: -225.693
Base-Backbone interact. energy: 1.128
local terms energy: -230.505228
where:
bonds (distance) C4'-P energy: -37.058
bonds (distance) P-C4' energy: -37.193
flat angles C4'-P-C4' energy: -51.567
flat angles P-C4'-P energy: -40.588
tors. eta vs tors. theta energy: -64.099
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: 9, replica: 5
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -719.178830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.178830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.262215 (E_RNA)
where:
Base-Base interactions energy: -517.165
where: short stacking energy: -198.575
Base-Backbone interact. energy: 1.229
local terms energy: -204.325961
where:
bonds (distance) C4'-P energy: -39.104
bonds (distance) P-C4' energy: -44.758
flat angles C4'-P-C4' energy: -43.379
flat angles P-C4'-P energy: -21.609
tors. eta vs tors. theta energy: -55.476
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: 10, replica: 4
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -650.834434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.834434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.034569 (E_RNA)
where:
Base-Base interactions energy: -444.433
where: short stacking energy: -183.642
Base-Backbone interact. energy: -1.334
local terms energy: -206.267757
where:
bonds (distance) C4'-P energy: -47.825
bonds (distance) P-C4' energy: -38.975
flat angles C4'-P-C4' energy: -41.100
flat angles P-C4'-P energy: -32.364
tors. eta vs tors. theta energy: -46.003
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: 1, replica: 3
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -929.110103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.110103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.491148 (E_RNA)
where:
Base-Base interactions energy: -641.321
where: short stacking energy: -274.681
Base-Backbone interact. energy: -1.132
local terms energy: -287.038249
where:
bonds (distance) C4'-P energy: -55.225
bonds (distance) P-C4' energy: -55.744
flat angles C4'-P-C4' energy: -57.865
flat angles P-C4'-P energy: -39.245
tors. eta vs tors. theta energy: -78.959
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -903.871623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.871623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.408930 (E_RNA)
where:
Base-Base interactions energy: -634.135
where: short stacking energy: -270.076
Base-Backbone interact. energy: -0.298
local terms energy: -269.975548
where:
bonds (distance) C4'-P energy: -49.396
bonds (distance) P-C4' energy: -49.348
flat angles C4'-P-C4' energy: -59.697
flat angles P-C4'-P energy: -37.537
tors. eta vs tors. theta energy: -73.998
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -889.901857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.901857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.122389 (E_RNA)
where:
Base-Base interactions energy: -623.072
where: short stacking energy: -261.105
Base-Backbone interact. energy: -0.342
local terms energy: -266.708929
where:
bonds (distance) C4'-P energy: -43.553
bonds (distance) P-C4' energy: -57.680
flat angles C4'-P-C4' energy: -49.415
flat angles P-C4'-P energy: -40.229
tors. eta vs tors. theta energy: -75.831
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -861.711817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.711817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.139993 (E_RNA)
where:
Base-Base interactions energy: -605.094
where: short stacking energy: -254.109
Base-Backbone interact. energy: -1.557
local terms energy: -255.489001
where:
bonds (distance) C4'-P energy: -48.611
bonds (distance) P-C4' energy: -44.992
flat angles C4'-P-C4' energy: -57.372
flat angles P-C4'-P energy: -32.692
tors. eta vs tors. theta energy: -71.822
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: 5, replica: 9
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -846.573322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.573322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.956439 (E_RNA)
where:
Base-Base interactions energy: -585.004
where: short stacking energy: -246.029
Base-Backbone interact. energy: -0.556
local terms energy: -262.396571
where:
bonds (distance) C4'-P energy: -48.241
bonds (distance) P-C4' energy: -49.154
flat angles C4'-P-C4' energy: -54.561
flat angles P-C4'-P energy: -38.837
tors. eta vs tors. theta energy: -71.603
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: 6, replica: 10
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -845.376471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.376471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.032990 (E_RNA)
where:
Base-Base interactions energy: -598.687
where: short stacking energy: -251.628
Base-Backbone interact. energy: -1.196
local terms energy: -247.149467
where:
bonds (distance) C4'-P energy: -44.631
bonds (distance) P-C4' energy: -52.292
flat angles C4'-P-C4' energy: -51.650
flat angles P-C4'-P energy: -24.394
tors. eta vs tors. theta energy: -74.182
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: 7, replica: 1
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -773.046920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.046920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.299896 (E_RNA)
where:
Base-Base interactions energy: -529.559
where: short stacking energy: -234.027
Base-Backbone interact. energy: -1.057
local terms energy: -243.684223
where:
bonds (distance) C4'-P energy: -48.134
bonds (distance) P-C4' energy: -46.348
flat angles C4'-P-C4' energy: -47.071
flat angles P-C4'-P energy: -41.553
tors. eta vs tors. theta energy: -60.579
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: 8, replica: 5
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -762.382993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.382993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.588046 (E_RNA)
where:
Base-Base interactions energy: -520.340
where: short stacking energy: -212.684
Base-Backbone interact. energy: -1.593
local terms energy: -242.655423
where:
bonds (distance) C4'-P energy: -57.003
bonds (distance) P-C4' energy: -41.148
flat angles C4'-P-C4' energy: -49.701
flat angles P-C4'-P energy: -33.839
tors. eta vs tors. theta energy: -60.964
Dist. restrs. and SS energy: 2.205 (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: 8
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -764.516176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.516176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.618035 (E_RNA)
where:
Base-Base interactions energy: -553.531
where: short stacking energy: -229.615
Base-Backbone interact. energy: -0.277
local terms energy: -211.810266
where:
bonds (distance) C4'-P energy: -26.958
bonds (distance) P-C4' energy: -41.903
flat angles C4'-P-C4' energy: -53.734
flat angles P-C4'-P energy: -33.528
tors. eta vs tors. theta energy: -55.688
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: 10, replica: 4
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -638.684822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.684822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.788919 (E_RNA)
where:
Base-Base interactions energy: -462.534
where: short stacking energy: -178.962
Base-Backbone interact. energy: -0.532
local terms energy: -176.722862
where:
bonds (distance) C4'-P energy: -29.778
bonds (distance) P-C4' energy: -41.498
flat angles C4'-P-C4' energy: -39.954
flat angles P-C4'-P energy: -25.126
tors. eta vs tors. theta energy: -40.367
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: 1, replica: 3
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -931.978446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.978446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.508338 (E_RNA)
where:
Base-Base interactions energy: -644.949
where: short stacking energy: -271.363
Base-Backbone interact. energy: -0.250
local terms energy: -287.308792
where:
bonds (distance) C4'-P energy: -54.176
bonds (distance) P-C4' energy: -50.015
flat angles C4'-P-C4' energy: -59.650
flat angles P-C4'-P energy: -48.196
tors. eta vs tors. theta energy: -75.271
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: 7
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -903.658496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.658496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.470350 (E_RNA)
where:
Base-Base interactions energy: -641.240
where: short stacking energy: -252.181
Base-Backbone interact. energy: -1.690
local terms energy: -262.540156
where:
bonds (distance) C4'-P energy: -39.993
bonds (distance) P-C4' energy: -50.034
flat angles C4'-P-C4' energy: -57.415
flat angles P-C4'-P energy: -42.990
tors. eta vs tors. theta energy: -72.108
Dist. restrs. and SS energy: 1.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -878.684041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.684041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.860429 (E_RNA)
where:
Base-Base interactions energy: -630.507
where: short stacking energy: -252.576
Base-Backbone interact. energy: -0.551
local terms energy: -248.801983
where:
bonds (distance) C4'-P energy: -41.688
bonds (distance) P-C4' energy: -44.983
flat angles C4'-P-C4' energy: -53.212
flat angles P-C4'-P energy: -37.876
tors. eta vs tors. theta energy: -71.043
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: 4, replica: 2
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -885.380185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.380185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.802974 (E_RNA)
where:
Base-Base interactions energy: -618.235
where: short stacking energy: -254.337
Base-Backbone interact. energy: -0.384
local terms energy: -268.183591
where:
bonds (distance) C4'-P energy: -49.482
bonds (distance) P-C4' energy: -51.486
flat angles C4'-P-C4' energy: -53.365
flat angles P-C4'-P energy: -41.419
tors. eta vs tors. theta energy: -72.431
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: 5, replica: 10
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -845.571350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.571350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.911480 (E_RNA)
where:
Base-Base interactions energy: -589.886
where: short stacking energy: -240.593
Base-Backbone interact. energy: -0.141
local terms energy: -255.884737
where:
bonds (distance) C4'-P energy: -46.989
bonds (distance) P-C4' energy: -45.049
flat angles C4'-P-C4' energy: -59.312
flat angles P-C4'-P energy: -36.698
tors. eta vs tors. theta energy: -67.837
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -819.988620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.988620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.872277 (E_RNA)
where:
Base-Base interactions energy: -580.752
where: short stacking energy: -246.589
Base-Backbone interact. energy: -1.003
local terms energy: -240.117847
where:
bonds (distance) C4'-P energy: -39.719
bonds (distance) P-C4' energy: -45.410
flat angles C4'-P-C4' energy: -44.252
flat angles P-C4'-P energy: -35.103
tors. eta vs tors. theta energy: -75.633
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: 1
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -797.808423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.808423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.328008 (E_RNA)
where:
Base-Base interactions energy: -571.789
where: short stacking energy: -245.213
Base-Backbone interact. energy: 1.692
local terms energy: -228.231875
where:
bonds (distance) C4'-P energy: -37.190
bonds (distance) P-C4' energy: -44.972
flat angles C4'-P-C4' energy: -49.907
flat angles P-C4'-P energy: -30.976
tors. eta vs tors. theta energy: -65.185
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -742.351222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.351222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.351406 (E_RNA)
where:
Base-Base interactions energy: -513.020
where: short stacking energy: -197.137
Base-Backbone interact. energy: -0.792
local terms energy: -230.538768
where:
bonds (distance) C4'-P energy: -45.321
bonds (distance) P-C4' energy: -52.737
flat angles C4'-P-C4' energy: -41.588
flat angles P-C4'-P energy: -31.793
tors. eta vs tors. theta energy: -59.099
Dist. restrs. and SS energy: 2.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -715.539474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.539474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.970092 (E_RNA)
where:
Base-Base interactions energy: -507.724
where: short stacking energy: -193.733
Base-Backbone interact. energy: 2.116
local terms energy: -211.362152
where:
bonds (distance) C4'-P energy: -40.114
bonds (distance) P-C4' energy: -39.312
flat angles C4'-P-C4' energy: -38.826
flat angles P-C4'-P energy: -38.442
tors. eta vs tors. theta energy: -54.669
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: 10, replica: 4
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -647.163076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.163076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.948439 (E_RNA)
where:
Base-Base interactions energy: -456.436
where: short stacking energy: -184.027
Base-Backbone interact. energy: 1.250
local terms energy: -200.762519
where:
bonds (distance) C4'-P energy: -43.207
bonds (distance) P-C4' energy: -37.764
flat angles C4'-P-C4' energy: -52.388
flat angles P-C4'-P energy: -15.240
tors. eta vs tors. theta energy: -52.163
Dist. restrs. and SS energy: 8.785 (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: 3
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -941.245404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.245404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.436386 (E_RNA)
where:
Base-Base interactions energy: -665.510
where: short stacking energy: -278.852
Base-Backbone interact. energy: -0.537
local terms energy: -275.389657
where:
bonds (distance) C4'-P energy: -55.847
bonds (distance) P-C4' energy: -46.347
flat angles C4'-P-C4' energy: -50.297
flat angles P-C4'-P energy: -40.471
tors. eta vs tors. theta energy: -82.427
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -911.782108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.782108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.347769 (E_RNA)
where:
Base-Base interactions energy: -631.159
where: short stacking energy: -274.864
Base-Backbone interact. energy: -0.168
local terms energy: -282.020969
where:
bonds (distance) C4'-P energy: -55.796
bonds (distance) P-C4' energy: -58.288
flat angles C4'-P-C4' energy: -57.624
flat angles P-C4'-P energy: -33.259
tors. eta vs tors. theta energy: -77.054
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: 3, replica: 6
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -871.438845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.438845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.169823 (E_RNA)
where:
Base-Base interactions energy: -615.445
where: short stacking energy: -253.051
Base-Backbone interact. energy: -0.689
local terms energy: -256.035572
where:
bonds (distance) C4'-P energy: -41.309
bonds (distance) P-C4' energy: -46.173
flat angles C4'-P-C4' energy: -55.910
flat angles P-C4'-P energy: -38.175
tors. eta vs tors. theta energy: -74.469
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: 4, replica: 2
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -858.501780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.501780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.115745 (E_RNA)
where:
Base-Base interactions energy: -609.146
where: short stacking energy: -254.848
Base-Backbone interact. energy: -1.217
local terms energy: -248.752514
where:
bonds (distance) C4'-P energy: -53.828
bonds (distance) P-C4' energy: -39.806
flat angles C4'-P-C4' energy: -49.975
flat angles P-C4'-P energy: -33.468
tors. eta vs tors. theta energy: -71.675
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: 5, replica: 10
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -854.947738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.947738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.038178 (E_RNA)
where:
Base-Base interactions energy: -584.308
where: short stacking energy: -248.047
Base-Backbone interact. energy: -0.139
local terms energy: -271.591498
where:
bonds (distance) C4'-P energy: -47.193
bonds (distance) P-C4' energy: -49.044
flat angles C4'-P-C4' energy: -53.967
flat angles P-C4'-P energy: -47.001
tors. eta vs tors. theta energy: -74.386
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: 345
Temperature: 1.150000
Total energy: -817.081122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.081122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.901780 (E_RNA)
where:
Base-Base interactions energy: -564.264
where: short stacking energy: -246.808
Base-Backbone interact. energy: -0.925
local terms energy: -254.712777
where:
bonds (distance) C4'-P energy: -46.665
bonds (distance) P-C4' energy: -49.305
flat angles C4'-P-C4' energy: -51.976
flat angles P-C4'-P energy: -39.614
tors. eta vs tors. theta energy: -67.153
Dist. restrs. and SS energy: 2.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -796.936154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.936154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.913358 (E_RNA)
where:
Base-Base interactions energy: -564.248
where: short stacking energy: -228.024
Base-Backbone interact. energy: -1.019
local terms energy: -232.645734
where:
bonds (distance) C4'-P energy: -48.262
bonds (distance) P-C4' energy: -42.830
flat angles C4'-P-C4' energy: -51.135
flat angles P-C4'-P energy: -29.198
tors. eta vs tors. theta energy: -61.221
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: 8, replica: 8
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -772.494158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.494158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.640336 (E_RNA)
where:
Base-Base interactions energy: -547.615
where: short stacking energy: -210.506
Base-Backbone interact. energy: -1.976
local terms energy: -223.049232
where:
bonds (distance) C4'-P energy: -45.617
bonds (distance) P-C4' energy: -39.776
flat angles C4'-P-C4' energy: -48.956
flat angles P-C4'-P energy: -27.706
tors. eta vs tors. theta energy: -60.995
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -742.852993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.852993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.282265 (E_RNA)
where:
Base-Base interactions energy: -508.974
where: short stacking energy: -205.903
Base-Backbone interact. energy: -0.445
local terms energy: -234.863345
where:
bonds (distance) C4'-P energy: -45.835
bonds (distance) P-C4' energy: -44.866
flat angles C4'-P-C4' energy: -54.126
flat angles P-C4'-P energy: -33.160
tors. eta vs tors. theta energy: -56.877
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: 10, replica: 4
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -663.411643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.411643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.503779 (E_RNA)
where:
Base-Base interactions energy: -465.868
where: short stacking energy: -184.360
Base-Backbone interact. energy: -1.139
local terms energy: -198.497068
where:
bonds (distance) C4'-P energy: -43.296
bonds (distance) P-C4' energy: -32.475
flat angles C4'-P-C4' energy: -46.399
flat angles P-C4'-P energy: -25.372
tors. eta vs tors. theta energy: -50.956
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: 1, replica: 3
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -931.852326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.852326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.510086 (E_RNA)
where:
Base-Base interactions energy: -664.004
where: short stacking energy: -287.917
Base-Backbone interact. energy: -0.627
local terms energy: -267.879387
where:
bonds (distance) C4'-P energy: -48.498
bonds (distance) P-C4' energy: -58.090
flat angles C4'-P-C4' energy: -48.401
flat angles P-C4'-P energy: -28.747
tors. eta vs tors. theta energy: -84.144
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: 2, replica: 7
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -903.751596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.751596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.332424 (E_RNA)
where:
Base-Base interactions energy: -632.743
where: short stacking energy: -260.737
Base-Backbone interact. energy: -0.467
local terms energy: -271.122243
where:
bonds (distance) C4'-P energy: -53.776
bonds (distance) P-C4' energy: -50.282
flat angles C4'-P-C4' energy: -60.682
flat angles P-C4'-P energy: -37.273
tors. eta vs tors. theta energy: -69.110
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -879.307394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.307394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.695887 (E_RNA)
where:
Base-Base interactions energy: -613.630
where: short stacking energy: -259.285
Base-Backbone interact. energy: -0.959
local terms energy: -265.107111
where:
bonds (distance) C4'-P energy: -53.976
bonds (distance) P-C4' energy: -51.446
flat angles C4'-P-C4' energy: -51.766
flat angles P-C4'-P energy: -38.959
tors. eta vs tors. theta energy: -68.961
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -874.771888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.771888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.386862 (E_RNA)
where:
Base-Base interactions energy: -610.843
where: short stacking energy: -256.152
Base-Backbone interact. energy: -1.322
local terms energy: -263.222096
where:
bonds (distance) C4'-P energy: -51.273
bonds (distance) P-C4' energy: -43.953
flat angles C4'-P-C4' energy: -56.302
flat angles P-C4'-P energy: -34.229
tors. eta vs tors. theta energy: -77.464
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: 5, replica: 10
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -847.383564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.383564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.856919 (E_RNA)
where:
Base-Base interactions energy: -600.137
where: short stacking energy: -235.136
Base-Backbone interact. energy: -0.302
local terms energy: -247.417311
where:
bonds (distance) C4'-P energy: -40.707
bonds (distance) P-C4' energy: -48.373
flat angles C4'-P-C4' energy: -56.654
flat angles P-C4'-P energy: -33.603
tors. eta vs tors. theta energy: -68.081
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: 9
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -849.334481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.334481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.959212 (E_RNA)
where:
Base-Base interactions energy: -603.315
where: short stacking energy: -234.771
Base-Backbone interact. energy: -1.313
local terms energy: -245.330673
where:
bonds (distance) C4'-P energy: -40.342
bonds (distance) P-C4' energy: -52.235
flat angles C4'-P-C4' energy: -51.584
flat angles P-C4'-P energy: -28.650
tors. eta vs tors. theta energy: -72.519
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: 7, replica: 1
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -803.809406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.809406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.314698 (E_RNA)
where:
Base-Base interactions energy: -568.637
where: short stacking energy: -223.604
Base-Backbone interact. energy: 2.841
local terms energy: -238.517971
where:
bonds (distance) C4'-P energy: -51.560
bonds (distance) P-C4' energy: -46.907
flat angles C4'-P-C4' energy: -45.782
flat angles P-C4'-P energy: -38.349
tors. eta vs tors. theta energy: -55.920
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: 8, replica: 8
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -743.839102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.839102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.697461 (E_RNA)
where:
Base-Base interactions energy: -521.509
where: short stacking energy: -210.440
Base-Backbone interact. energy: -0.910
local terms energy: -222.277924
where:
bonds (distance) C4'-P energy: -40.961
bonds (distance) P-C4' energy: -38.647
flat angles C4'-P-C4' energy: -54.124
flat angles P-C4'-P energy: -35.180
tors. eta vs tors. theta energy: -53.367
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: 5
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -743.313125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.313125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.770028 (E_RNA)
where:
Base-Base interactions energy: -522.965
where: short stacking energy: -217.597
Base-Backbone interact. energy: -0.351
local terms energy: -221.454568
where:
bonds (distance) C4'-P energy: -49.567
bonds (distance) P-C4' energy: -37.546
flat angles C4'-P-C4' energy: -42.558
flat angles P-C4'-P energy: -35.707
tors. eta vs tors. theta energy: -56.076
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: 10, replica: 4
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -632.172619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.172619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.412685 (E_RNA)
where:
Base-Base interactions energy: -444.773
where: short stacking energy: -181.047
Base-Backbone interact. energy: -0.786
local terms energy: -187.854600
where:
bonds (distance) C4'-P energy: -42.432
bonds (distance) P-C4' energy: -37.435
flat angles C4'-P-C4' energy: -46.642
flat angles P-C4'-P energy: -18.093
tors. eta vs tors. theta energy: -43.252
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: 1, replica: 3
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -920.280854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.280854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.955483 (E_RNA)
where:
Base-Base interactions energy: -635.463
where: short stacking energy: -264.678
Base-Backbone interact. energy: 1.140
local terms energy: -286.633333
where:
bonds (distance) C4'-P energy: -52.633
bonds (distance) P-C4' energy: -47.300
flat angles C4'-P-C4' energy: -60.775
flat angles P-C4'-P energy: -44.380
tors. eta vs tors. theta energy: -81.546
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: 2
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -897.006044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.006044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.820893 (E_RNA)
where:
Base-Base interactions energy: -623.867
where: short stacking energy: -267.921
Base-Backbone interact. energy: -0.726
local terms energy: -273.227505
where:
bonds (distance) C4'-P energy: -59.003
bonds (distance) P-C4' energy: -49.973
flat angles C4'-P-C4' energy: -55.567
flat angles P-C4'-P energy: -40.629
tors. eta vs tors. theta energy: -68.056
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: 3, replica: 7
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -902.802789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.802789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.164762 (E_RNA)
where:
Base-Base interactions energy: -646.018
where: short stacking energy: -266.098
Base-Backbone interact. energy: -0.419
local terms energy: -256.727651
where:
bonds (distance) C4'-P energy: -39.770
bonds (distance) P-C4' energy: -41.466
flat angles C4'-P-C4' energy: -59.690
flat angles P-C4'-P energy: -40.949
tors. eta vs tors. theta energy: -74.852
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: 10
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -890.038588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.038588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.252338 (E_RNA)
where:
Base-Base interactions energy: -629.768
where: short stacking energy: -273.010
Base-Backbone interact. energy: 2.294
local terms energy: -262.778436
where:
bonds (distance) C4'-P energy: -42.923
bonds (distance) P-C4' energy: -46.934
flat angles C4'-P-C4' energy: -59.340
flat angles P-C4'-P energy: -40.311
tors. eta vs tors. theta energy: -73.270
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -864.182376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.182376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.759974 (E_RNA)
where:
Base-Base interactions energy: -615.525
where: short stacking energy: -257.896
Base-Backbone interact. energy: -1.197
local terms energy: -248.037220
where:
bonds (distance) C4'-P energy: -43.696
bonds (distance) P-C4' energy: -47.210
flat angles C4'-P-C4' energy: -49.359
flat angles P-C4'-P energy: -32.399
tors. eta vs tors. theta energy: -75.373
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -842.843305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.843305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.296370 (E_RNA)
where:
Base-Base interactions energy: -582.084
where: short stacking energy: -256.233
Base-Backbone interact. energy: -2.109
local terms energy: -261.104005
where:
bonds (distance) C4'-P energy: -41.348
bonds (distance) P-C4' energy: -48.188
flat angles C4'-P-C4' energy: -57.226
flat angles P-C4'-P energy: -34.183
tors. eta vs tors. theta energy: -80.159
Dist. restrs. and SS energy: 2.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -777.846816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.846816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.687944 (E_RNA)
where:
Base-Base interactions energy: -553.782
where: short stacking energy: -225.025
Base-Backbone interact. energy: -0.673
local terms energy: -224.233471
where:
bonds (distance) C4'-P energy: -44.130
bonds (distance) P-C4' energy: -47.902
flat angles C4'-P-C4' energy: -40.557
flat angles P-C4'-P energy: -31.289
tors. eta vs tors. theta energy: -60.355
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: 8, replica: 5
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -746.022142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.022142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.740198 (E_RNA)
where:
Base-Base interactions energy: -518.524
where: short stacking energy: -196.534
Base-Backbone interact. energy: -0.244
local terms energy: -227.972705
where:
bonds (distance) C4'-P energy: -48.018
bonds (distance) P-C4' energy: -44.785
flat angles C4'-P-C4' energy: -39.332
flat angles P-C4'-P energy: -41.070
tors. eta vs tors. theta energy: -54.768
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: 9, replica: 8
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -779.785500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.785500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.326450 (E_RNA)
where:
Base-Base interactions energy: -568.500
where: short stacking energy: -227.295
Base-Backbone interact. energy: 0.018
local terms energy: -212.844101
where:
bonds (distance) C4'-P energy: -40.182
bonds (distance) P-C4' energy: -42.518
flat angles C4'-P-C4' energy: -43.430
flat angles P-C4'-P energy: -25.709
tors. eta vs tors. theta energy: -61.004
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: 10, replica: 4
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -676.942560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.942560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.965314 (E_RNA)
where:
Base-Base interactions energy: -471.334
where: short stacking energy: -179.973
Base-Backbone interact. energy: -0.951
local terms energy: -209.679697
where:
bonds (distance) C4'-P energy: -40.205
bonds (distance) P-C4' energy: -33.154
flat angles C4'-P-C4' energy: -55.236
flat angles P-C4'-P energy: -31.321
tors. eta vs tors. theta energy: -49.764
Dist. restrs. and SS energy: 5.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -922.390541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.390541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.771931 (E_RNA)
where:
Base-Base interactions energy: -667.465
where: short stacking energy: -275.062
Base-Backbone interact. energy: -0.378
local terms energy: -254.929408
where:
bonds (distance) C4'-P energy: -34.892
bonds (distance) P-C4' energy: -56.667
flat angles C4'-P-C4' energy: -56.069
flat angles P-C4'-P energy: -36.544
tors. eta vs tors. theta energy: -70.756
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -907.236630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.236630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.026781 (E_RNA)
where:
Base-Base interactions energy: -633.376
where: short stacking energy: -280.204
Base-Backbone interact. energy: -0.028
local terms energy: -274.622675
where:
bonds (distance) C4'-P energy: -47.279
bonds (distance) P-C4' energy: -51.168
flat angles C4'-P-C4' energy: -59.322
flat angles P-C4'-P energy: -37.409
tors. eta vs tors. theta energy: -79.445
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: 3, replica: 10
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -883.442279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.442279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.011652 (E_RNA)
where:
Base-Base interactions energy: -617.384
where: short stacking energy: -255.643
Base-Backbone interact. energy: -1.242
local terms energy: -265.385082
where:
bonds (distance) C4'-P energy: -48.663
bonds (distance) P-C4' energy: -44.353
flat angles C4'-P-C4' energy: -53.252
flat angles P-C4'-P energy: -46.140
tors. eta vs tors. theta energy: -72.977
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -856.709769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.709769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.374145 (E_RNA)
where:
Base-Base interactions energy: -611.444
where: short stacking energy: -241.814
Base-Backbone interact. energy: -1.461
local terms energy: -244.469597
where:
bonds (distance) C4'-P energy: -43.035
bonds (distance) P-C4' energy: -52.528
flat angles C4'-P-C4' energy: -52.150
flat angles P-C4'-P energy: -31.679
tors. eta vs tors. theta energy: -65.078
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -860.499787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.499787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.131993 (E_RNA)
where:
Base-Base interactions energy: -605.287
where: short stacking energy: -247.495
Base-Backbone interact. energy: -0.204
local terms energy: -255.640396
where:
bonds (distance) C4'-P energy: -36.543
bonds (distance) P-C4' energy: -48.334
flat angles C4'-P-C4' energy: -58.202
flat angles P-C4'-P energy: -35.564
tors. eta vs tors. theta energy: -76.998
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: 6, replica: 6
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -813.878811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.878811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.294417 (E_RNA)
where:
Base-Base interactions energy: -585.083
where: short stacking energy: -233.520
Base-Backbone interact. energy: -1.205
local terms energy: -232.006699
where:
bonds (distance) C4'-P energy: -40.745
bonds (distance) P-C4' energy: -44.582
flat angles C4'-P-C4' energy: -51.659
flat angles P-C4'-P energy: -34.259
tors. eta vs tors. theta energy: -60.761
Dist. restrs. and SS energy: 4.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -780.866135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.866135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.430391 (E_RNA)
where:
Base-Base interactions energy: -548.355
where: short stacking energy: -218.673
Base-Backbone interact. energy: -1.087
local terms energy: -234.988605
where:
bonds (distance) C4'-P energy: -44.805
bonds (distance) P-C4' energy: -39.773
flat angles C4'-P-C4' energy: -51.132
flat angles P-C4'-P energy: -36.967
tors. eta vs tors. theta energy: -62.311
Dist. restrs. and SS energy: 3.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -727.465533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.465533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.453764 (E_RNA)
where:
Base-Base interactions energy: -520.726
where: short stacking energy: -212.358
Base-Backbone interact. energy: -1.311
local terms energy: -211.416777
where:
bonds (distance) C4'-P energy: -30.970
bonds (distance) P-C4' energy: -42.673
flat angles C4'-P-C4' energy: -47.523
flat angles P-C4'-P energy: -33.051
tors. eta vs tors. theta energy: -57.201
Dist. restrs. and SS energy: 5.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -743.687352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.687352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.522176 (E_RNA)
where:
Base-Base interactions energy: -538.987
where: short stacking energy: -206.472
Base-Backbone interact. energy: 1.266
local terms energy: -206.800743
where:
bonds (distance) C4'-P energy: -36.344
bonds (distance) P-C4' energy: -38.785
flat angles C4'-P-C4' energy: -40.134
flat angles P-C4'-P energy: -36.265
tors. eta vs tors. theta energy: -55.273
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: 10, replica: 4
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -724.311575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.311575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.139216 (E_RNA)
where:
Base-Base interactions energy: -508.493
where: short stacking energy: -210.708
Base-Backbone interact. energy: 0.122
local terms energy: -217.768363
where:
bonds (distance) C4'-P energy: -39.962
bonds (distance) P-C4' energy: -44.524
flat angles C4'-P-C4' energy: -45.236
flat angles P-C4'-P energy: -28.894
tors. eta vs tors. theta energy: -59.152
Dist. restrs. and SS energy: 1.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -916.509373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.509373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.775287 (E_RNA)
where:
Base-Base interactions energy: -642.957
where: short stacking energy: -273.698
Base-Backbone interact. energy: -1.281
local terms energy: -272.537028
where:
bonds (distance) C4'-P energy: -48.784
bonds (distance) P-C4' energy: -49.971
flat angles C4'-P-C4' energy: -58.919
flat angles P-C4'-P energy: -40.501
tors. eta vs tors. theta energy: -74.362
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -910.221534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.221534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.608218 (E_RNA)
where:
Base-Base interactions energy: -625.772
where: short stacking energy: -255.020
Base-Backbone interact. energy: -1.633
local terms energy: -283.203714
where:
bonds (distance) C4'-P energy: -49.864
bonds (distance) P-C4' energy: -54.405
flat angles C4'-P-C4' energy: -56.607
flat angles P-C4'-P energy: -42.990
tors. eta vs tors. theta energy: -79.338
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -883.556435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.556435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.084656 (E_RNA)
where:
Base-Base interactions energy: -628.417
where: short stacking energy: -249.052
Base-Backbone interact. energy: 0.614
local terms energy: -256.281796
where:
bonds (distance) C4'-P energy: -49.568
bonds (distance) P-C4' energy: -41.172
flat angles C4'-P-C4' energy: -54.852
flat angles P-C4'-P energy: -41.599
tors. eta vs tors. theta energy: -69.091
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: 4, replica: 9
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -868.917037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.917037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.208440 (E_RNA)
where:
Base-Base interactions energy: -609.366
where: short stacking energy: -263.539
Base-Backbone interact. energy: 1.061
local terms energy: -260.903246
where:
bonds (distance) C4'-P energy: -48.064
bonds (distance) P-C4' energy: -53.757
flat angles C4'-P-C4' energy: -48.401
flat angles P-C4'-P energy: -40.897
tors. eta vs tors. theta energy: -69.785
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: 5, replica: 7
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -850.918236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.918236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.567826 (E_RNA)
where:
Base-Base interactions energy: -614.349
where: short stacking energy: -241.355
Base-Backbone interact. energy: -1.429
local terms energy: -235.790546
where:
bonds (distance) C4'-P energy: -43.217
bonds (distance) P-C4' energy: -41.499
flat angles C4'-P-C4' energy: -49.235
flat angles P-C4'-P energy: -36.170
tors. eta vs tors. theta energy: -65.669
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: 6
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -833.433337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.433337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.569042 (E_RNA)
where:
Base-Base interactions energy: -590.885
where: short stacking energy: -233.238
Base-Backbone interact. energy: -0.495
local terms energy: -243.189580
where:
bonds (distance) C4'-P energy: -40.225
bonds (distance) P-C4' energy: -45.064
flat angles C4'-P-C4' energy: -53.092
flat angles P-C4'-P energy: -37.202
tors. eta vs tors. theta energy: -67.607
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: 7, replica: 1
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -781.154779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.154779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.054578 (E_RNA)
where:
Base-Base interactions energy: -549.993
where: short stacking energy: -218.828
Base-Backbone interact. energy: -2.559
local terms energy: -229.502979
where:
bonds (distance) C4'-P energy: -37.009
bonds (distance) P-C4' energy: -39.095
flat angles C4'-P-C4' energy: -52.428
flat angles P-C4'-P energy: -38.130
tors. eta vs tors. theta energy: -62.840
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: 8, replica: 5
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -760.407325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.407325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.182378 (E_RNA)
where:
Base-Base interactions energy: -531.051
where: short stacking energy: -219.066
Base-Backbone interact. energy: -0.269
local terms energy: -231.861791
where:
bonds (distance) C4'-P energy: -51.126
bonds (distance) P-C4' energy: -47.819
flat angles C4'-P-C4' energy: -49.313
flat angles P-C4'-P energy: -27.803
tors. eta vs tors. theta energy: -55.801
Dist. restrs. and SS energy: 2.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -743.798368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.798368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.813948 (E_RNA)
where:
Base-Base interactions energy: -539.592
where: short stacking energy: -212.944
Base-Backbone interact. energy: -0.889
local terms energy: -204.332729
where:
bonds (distance) C4'-P energy: -35.676
bonds (distance) P-C4' energy: -42.653
flat angles C4'-P-C4' energy: -49.097
flat angles P-C4'-P energy: -24.398
tors. eta vs tors. theta energy: -52.509
Dist. restrs. and SS energy: 1.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -713.859625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.859625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.464222 (E_RNA)
where:
Base-Base interactions energy: -518.985
where: short stacking energy: -202.705
Base-Backbone interact. energy: -0.362
local terms energy: -196.117503
where:
bonds (distance) C4'-P energy: -37.977
bonds (distance) P-C4' energy: -30.071
flat angles C4'-P-C4' energy: -40.208
flat angles P-C4'-P energy: -31.296
tors. eta vs tors. theta energy: -56.566
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: 1, replica: 10
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -934.205477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.205477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.566054 (E_RNA)
where:
Base-Base interactions energy: -658.929
where: short stacking energy: -276.857
Base-Backbone interact. energy: -1.510
local terms energy: -274.126728
where:
bonds (distance) C4'-P energy: -52.077
bonds (distance) P-C4' energy: -53.808
flat angles C4'-P-C4' energy: -58.370
flat angles P-C4'-P energy: -36.739
tors. eta vs tors. theta energy: -73.133
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -907.145319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.145319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.559734 (E_RNA)
where:
Base-Base interactions energy: -639.565
where: short stacking energy: -268.671
Base-Backbone interact. energy: -0.882
local terms energy: -267.112017
where:
bonds (distance) C4'-P energy: -44.853
bonds (distance) P-C4' energy: -51.332
flat angles C4'-P-C4' energy: -57.049
flat angles P-C4'-P energy: -39.575
tors. eta vs tors. theta energy: -74.304
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: 9
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -897.935781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.935781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.394318 (E_RNA)
where:
Base-Base interactions energy: -622.283
where: short stacking energy: -266.109
Base-Backbone interact. energy: -1.291
local terms energy: -275.820545
where:
bonds (distance) C4'-P energy: -49.430
bonds (distance) P-C4' energy: -50.585
flat angles C4'-P-C4' energy: -56.025
flat angles P-C4'-P energy: -37.864
tors. eta vs tors. theta energy: -81.917
Dist. restrs. and SS energy: 1.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -870.513177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.513177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.230465 (E_RNA)
where:
Base-Base interactions energy: -595.251
where: short stacking energy: -245.866
Base-Backbone interact. energy: 0.898
local terms energy: -276.878155
where:
bonds (distance) C4'-P energy: -42.017
bonds (distance) P-C4' energy: -58.344
flat angles C4'-P-C4' energy: -60.852
flat angles P-C4'-P energy: -43.851
tors. eta vs tors. theta energy: -71.814
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: 7
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -852.272681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.272681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.642547 (E_RNA)
where:
Base-Base interactions energy: -601.096
where: short stacking energy: -258.454
Base-Backbone interact. energy: -1.372
local terms energy: -250.174359
where:
bonds (distance) C4'-P energy: -39.252
bonds (distance) P-C4' energy: -45.369
flat angles C4'-P-C4' energy: -58.458
flat angles P-C4'-P energy: -34.879
tors. eta vs tors. theta energy: -72.216
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: 6, replica: 6
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -811.177667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.177667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.020565 (E_RNA)
where:
Base-Base interactions energy: -575.736
where: short stacking energy: -229.035
Base-Backbone interact. energy: 0.431
local terms energy: -236.715349
where:
bonds (distance) C4'-P energy: -34.641
bonds (distance) P-C4' energy: -45.718
flat angles C4'-P-C4' energy: -50.602
flat angles P-C4'-P energy: -38.683
tors. eta vs tors. theta energy: -67.072
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: 7, replica: 5
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -772.812049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.812049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.334824 (E_RNA)
where:
Base-Base interactions energy: -535.315
where: short stacking energy: -201.786
Base-Backbone interact. energy: -1.128
local terms energy: -237.891811
where:
bonds (distance) C4'-P energy: -51.651
bonds (distance) P-C4' energy: -50.625
flat angles C4'-P-C4' energy: -55.681
flat angles P-C4'-P energy: -29.663
tors. eta vs tors. theta energy: -50.272
Dist. restrs. and SS energy: 1.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -755.772777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.772777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.450781 (E_RNA)
where:
Base-Base interactions energy: -530.038
where: short stacking energy: -216.747
Base-Backbone interact. energy: -1.225
local terms energy: -227.187907
where:
bonds (distance) C4'-P energy: -38.918
bonds (distance) P-C4' energy: -42.070
flat angles C4'-P-C4' energy: -48.515
flat angles P-C4'-P energy: -34.612
tors. eta vs tors. theta energy: -63.073
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: 9, replica: 4
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -749.185739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.185739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.178646 (E_RNA)
where:
Base-Base interactions energy: -524.789
where: short stacking energy: -212.035
Base-Backbone interact. energy: -0.504
local terms energy: -226.885781
where:
bonds (distance) C4'-P energy: -40.898
bonds (distance) P-C4' energy: -48.482
flat angles C4'-P-C4' energy: -43.665
flat angles P-C4'-P energy: -31.775
tors. eta vs tors. theta energy: -62.065
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: 10, replica: 8
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -741.736314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.736314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.930143 (E_RNA)
where:
Base-Base interactions energy: -525.455
where: short stacking energy: -210.732
Base-Backbone interact. energy: -0.575
local terms energy: -217.900625
where:
bonds (distance) C4'-P energy: -34.774
bonds (distance) P-C4' energy: -44.535
flat angles C4'-P-C4' energy: -42.957
flat angles P-C4'-P energy: -38.161
tors. eta vs tors. theta energy: -57.474
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: 1, replica: 10
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -958.923818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.923818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.379248 (E_RNA)
where:
Base-Base interactions energy: -674.353
where: short stacking energy: -275.146
Base-Backbone interact. energy: -0.265
local terms energy: -284.760596
where:
bonds (distance) C4'-P energy: -45.672
bonds (distance) P-C4' energy: -57.688
flat angles C4'-P-C4' energy: -60.235
flat angles P-C4'-P energy: -42.292
tors. eta vs tors. theta energy: -78.873
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -923.018219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.018219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.512725 (E_RNA)
where:
Base-Base interactions energy: -632.783
where: short stacking energy: -258.434
Base-Backbone interact. energy: -2.005
local terms energy: -288.724432
where:
bonds (distance) C4'-P energy: -56.600
bonds (distance) P-C4' energy: -55.183
flat angles C4'-P-C4' energy: -61.407
flat angles P-C4'-P energy: -36.605
tors. eta vs tors. theta energy: -78.930
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -879.965672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.965672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.228333 (E_RNA)
where:
Base-Base interactions energy: -620.731
where: short stacking energy: -261.214
Base-Backbone interact. energy: -0.177
local terms energy: -260.320568
where:
bonds (distance) C4'-P energy: -43.323
bonds (distance) P-C4' energy: -46.366
flat angles C4'-P-C4' energy: -49.451
flat angles P-C4'-P energy: -45.885
tors. eta vs tors. theta energy: -75.296
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: 4, replica: 7
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -872.557413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.557413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.170070 (E_RNA)
where:
Base-Base interactions energy: -625.579
where: short stacking energy: -267.342
Base-Backbone interact. energy: -0.739
local terms energy: -246.852926
where:
bonds (distance) C4'-P energy: -47.441
bonds (distance) P-C4' energy: -39.252
flat angles C4'-P-C4' energy: -46.872
flat angles P-C4'-P energy: -38.413
tors. eta vs tors. theta energy: -74.875
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: 5, replica: 3
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -874.721337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.721337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.487306 (E_RNA)
where:
Base-Base interactions energy: -620.869
where: short stacking energy: -271.934
Base-Backbone interact. energy: -0.739
local terms energy: -253.878939
where:
bonds (distance) C4'-P energy: -37.126
bonds (distance) P-C4' energy: -44.628
flat angles C4'-P-C4' energy: -58.661
flat angles P-C4'-P energy: -40.401
tors. eta vs tors. theta energy: -73.063
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: 6, replica: 6
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -807.423416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.423416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.342420 (E_RNA)
where:
Base-Base interactions energy: -569.549
where: short stacking energy: -203.155
Base-Backbone interact. energy: -1.210
local terms energy: -237.583394
where:
bonds (distance) C4'-P energy: -45.298
bonds (distance) P-C4' energy: -49.117
flat angles C4'-P-C4' energy: -53.381
flat angles P-C4'-P energy: -37.580
tors. eta vs tors. theta energy: -52.207
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: 5
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -776.051665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.051665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.048386 (E_RNA)
where:
Base-Base interactions energy: -538.114
where: short stacking energy: -211.998
Base-Backbone interact. energy: 1.568
local terms energy: -241.502511
where:
bonds (distance) C4'-P energy: -46.592
bonds (distance) P-C4' energy: -54.306
flat angles C4'-P-C4' energy: -53.382
flat angles P-C4'-P energy: -35.115
tors. eta vs tors. theta energy: -52.106
Dist. restrs. and SS energy: 1.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -762.271534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.271534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.701626 (E_RNA)
where:
Base-Base interactions energy: -540.690
where: short stacking energy: -212.009
Base-Backbone interact. energy: -0.501
local terms energy: -224.510305
where:
bonds (distance) C4'-P energy: -42.423
bonds (distance) P-C4' energy: -42.329
flat angles C4'-P-C4' energy: -41.736
flat angles P-C4'-P energy: -30.120
tors. eta vs tors. theta energy: -67.902
Dist. restrs. and SS energy: 3.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -714.504830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.504830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.109281 (E_RNA)
where:
Base-Base interactions energy: -515.162
where: short stacking energy: -201.293
Base-Backbone interact. energy: 1.943
local terms energy: -201.890016
where:
bonds (distance) C4'-P energy: -37.042
bonds (distance) P-C4' energy: -35.159
flat angles C4'-P-C4' energy: -46.085
flat angles P-C4'-P energy: -27.546
tors. eta vs tors. theta energy: -56.059
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: 10, replica: 8
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -743.139110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.139110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.336533 (E_RNA)
where:
Base-Base interactions energy: -528.340
where: short stacking energy: -204.521
Base-Backbone interact. energy: 1.230
local terms energy: -217.226053
where:
bonds (distance) C4'-P energy: -45.174
bonds (distance) P-C4' energy: -49.190
flat angles C4'-P-C4' energy: -41.003
flat angles P-C4'-P energy: -23.822
tors. eta vs tors. theta energy: -58.037
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: 1, replica: 10
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -932.808258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.808258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.546346 (E_RNA)
where:
Base-Base interactions energy: -662.552
where: short stacking energy: -269.040
Base-Backbone interact. energy: -0.380
local terms energy: -270.613851
where:
bonds (distance) C4'-P energy: -49.401
bonds (distance) P-C4' energy: -52.709
flat angles C4'-P-C4' energy: -54.839
flat angles P-C4'-P energy: -34.033
tors. eta vs tors. theta energy: -79.632
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -918.576833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.576833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.826546 (E_RNA)
where:
Base-Base interactions energy: -635.133
where: short stacking energy: -266.738
Base-Backbone interact. energy: -0.919
local terms energy: -282.774711
where:
bonds (distance) C4'-P energy: -52.160
bonds (distance) P-C4' energy: -46.160
flat angles C4'-P-C4' energy: -62.927
flat angles P-C4'-P energy: -40.856
tors. eta vs tors. theta energy: -80.673
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -888.402578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.402578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.749227 (E_RNA)
where:
Base-Base interactions energy: -635.377
where: short stacking energy: -270.168
Base-Backbone interact. energy: -0.366
local terms energy: -253.005651
where:
bonds (distance) C4'-P energy: -51.204
bonds (distance) P-C4' energy: -44.340
flat angles C4'-P-C4' energy: -55.447
flat angles P-C4'-P energy: -30.369
tors. eta vs tors. theta energy: -71.646
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -862.984296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.984296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.743477 (E_RNA)
where:
Base-Base interactions energy: -600.891
where: short stacking energy: -262.059
Base-Backbone interact. energy: -0.402
local terms energy: -262.450190
where:
bonds (distance) C4'-P energy: -40.379
bonds (distance) P-C4' energy: -49.444
flat angles C4'-P-C4' energy: -62.869
flat angles P-C4'-P energy: -34.130
tors. eta vs tors. theta energy: -75.629
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: 352
Temperature: 1.100000
Total energy: -839.893857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.893857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.117948 (E_RNA)
where:
Base-Base interactions energy: -586.214
where: short stacking energy: -227.617
Base-Backbone interact. energy: 1.932
local terms energy: -256.835785
where:
bonds (distance) C4'-P energy: -48.035
bonds (distance) P-C4' energy: -51.472
flat angles C4'-P-C4' energy: -52.167
flat angles P-C4'-P energy: -37.055
tors. eta vs tors. theta energy: -68.106
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: 3
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -851.425127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.425127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.915840 (E_RNA)
where:
Base-Base interactions energy: -597.796
where: short stacking energy: -251.436
Base-Backbone interact. energy: -0.198
local terms energy: -253.921661
where:
bonds (distance) C4'-P energy: -50.340
bonds (distance) P-C4' energy: -48.225
flat angles C4'-P-C4' energy: -51.971
flat angles P-C4'-P energy: -32.928
tors. eta vs tors. theta energy: -70.459
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -791.227991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.227991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.398487 (E_RNA)
where:
Base-Base interactions energy: -562.585
where: short stacking energy: -231.038
Base-Backbone interact. energy: -0.608
local terms energy: -229.205616
where:
bonds (distance) C4'-P energy: -47.791
bonds (distance) P-C4' energy: -38.350
flat angles C4'-P-C4' energy: -48.136
flat angles P-C4'-P energy: -34.605
tors. eta vs tors. theta energy: -60.323
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: 8, replica: 5
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -788.126063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.126063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.728693 (E_RNA)
where:
Base-Base interactions energy: -560.627
where: short stacking energy: -219.053
Base-Backbone interact. energy: -0.528
local terms energy: -228.573666
where:
bonds (distance) C4'-P energy: -41.248
bonds (distance) P-C4' energy: -42.537
flat angles C4'-P-C4' energy: -43.554
flat angles P-C4'-P energy: -35.293
tors. eta vs tors. theta energy: -65.943
Dist. restrs. and SS energy: 1.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -735.811892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.811892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.427046 (E_RNA)
where:
Base-Base interactions energy: -535.190
where: short stacking energy: -214.224
Base-Backbone interact. energy: -0.109
local terms energy: -201.128221
where:
bonds (distance) C4'-P energy: -27.239
bonds (distance) P-C4' energy: -37.649
flat angles C4'-P-C4' energy: -46.682
flat angles P-C4'-P energy: -31.251
tors. eta vs tors. theta energy: -58.307
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -714.330683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.330683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.314549 (E_RNA)
where:
Base-Base interactions energy: -499.591
where: short stacking energy: -206.151
Base-Backbone interact. energy: -1.256
local terms energy: -214.467498
where:
bonds (distance) C4'-P energy: -42.325
bonds (distance) P-C4' energy: -44.512
flat angles C4'-P-C4' energy: -48.431
flat angles P-C4'-P energy: -30.439
tors. eta vs tors. theta energy: -48.760
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: 1, replica: 10
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -937.107730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.107730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.781515 (E_RNA)
where:
Base-Base interactions energy: -674.281
where: short stacking energy: -264.647
Base-Backbone interact. energy: -1.336
local terms energy: -262.164618
where:
bonds (distance) C4'-P energy: -46.455
bonds (distance) P-C4' energy: -41.752
flat angles C4'-P-C4' energy: -58.896
flat angles P-C4'-P energy: -41.194
tors. eta vs tors. theta energy: -73.868
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: 2, replica: 9
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -914.431190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.431190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.818155 (E_RNA)
where:
Base-Base interactions energy: -616.035
where: short stacking energy: -265.908
Base-Backbone interact. energy: -0.848
local terms energy: -297.935760
where:
bonds (distance) C4'-P energy: -60.325
bonds (distance) P-C4' energy: -52.187
flat angles C4'-P-C4' energy: -64.248
flat angles P-C4'-P energy: -41.868
tors. eta vs tors. theta energy: -79.308
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -882.835873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.835873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.748522 (E_RNA)
where:
Base-Base interactions energy: -629.748
where: short stacking energy: -266.513
Base-Backbone interact. energy: -0.634
local terms energy: -253.367175
where:
bonds (distance) C4'-P energy: -48.684
bonds (distance) P-C4' energy: -40.569
flat angles C4'-P-C4' energy: -57.447
flat angles P-C4'-P energy: -30.804
tors. eta vs tors. theta energy: -75.863
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: 4, replica: 2
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -862.916877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.916877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.051431 (E_RNA)
where:
Base-Base interactions energy: -597.072
where: short stacking energy: -257.122
Base-Backbone interact. energy: -0.329
local terms energy: -266.650484
where:
bonds (distance) C4'-P energy: -56.854
bonds (distance) P-C4' energy: -45.070
flat angles C4'-P-C4' energy: -58.898
flat angles P-C4'-P energy: -31.424
tors. eta vs tors. theta energy: -74.404
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: 5, replica: 6
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -851.230598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.230598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.941011 (E_RNA)
where:
Base-Base interactions energy: -583.886
where: short stacking energy: -231.312
Base-Backbone interact. energy: -1.724
local terms energy: -266.330688
where:
bonds (distance) C4'-P energy: -51.101
bonds (distance) P-C4' energy: -45.246
flat angles C4'-P-C4' energy: -55.808
flat angles P-C4'-P energy: -41.340
tors. eta vs tors. theta energy: -72.835
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: 6, replica: 3
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -859.500130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.500130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.095336 (E_RNA)
where:
Base-Base interactions energy: -610.333
where: short stacking energy: -250.751
Base-Backbone interact. energy: -3.527
local terms energy: -248.235381
where:
bonds (distance) C4'-P energy: -39.715
bonds (distance) P-C4' energy: -46.623
flat angles C4'-P-C4' energy: -49.094
flat angles P-C4'-P energy: -36.254
tors. eta vs tors. theta energy: -76.549
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: 353
Temperature: 1.200000
Total energy: -808.657440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.657440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.740465 (E_RNA)
where:
Base-Base interactions energy: -582.211
where: short stacking energy: -232.109
Base-Backbone interact. energy: 2.829
local terms energy: -230.358301
where:
bonds (distance) C4'-P energy: -49.488
bonds (distance) P-C4' energy: -51.531
flat angles C4'-P-C4' energy: -48.660
flat angles P-C4'-P energy: -16.222
tors. eta vs tors. theta energy: -64.457
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: 8, replica: 5
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -756.712938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.712938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.132331 (E_RNA)
where:
Base-Base interactions energy: -532.487
where: short stacking energy: -205.355
Base-Backbone interact. energy: -1.198
local terms energy: -224.447857
where:
bonds (distance) C4'-P energy: -38.780
bonds (distance) P-C4' energy: -47.488
flat angles C4'-P-C4' energy: -47.846
flat angles P-C4'-P energy: -30.653
tors. eta vs tors. theta energy: -59.681
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: 9, replica: 8
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -731.359782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.359782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.393047 (E_RNA)
where:
Base-Base interactions energy: -536.200
where: short stacking energy: -210.885
Base-Backbone interact. energy: 0.825
local terms energy: -201.017313
where:
bonds (distance) C4'-P energy: -36.933
bonds (distance) P-C4' energy: -44.088
flat angles C4'-P-C4' energy: -41.414
flat angles P-C4'-P energy: -28.417
tors. eta vs tors. theta energy: -50.164
Dist. restrs. and SS energy: 5.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -677.795792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.795792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.119074 (E_RNA)
where:
Base-Base interactions energy: -504.424
where: short stacking energy: -203.632
Base-Backbone interact. energy: 1.606
local terms energy: -178.300798
where:
bonds (distance) C4'-P energy: -40.870
bonds (distance) P-C4' energy: -40.392
flat angles C4'-P-C4' energy: -38.579
flat angles P-C4'-P energy: -12.095
tors. eta vs tors. theta energy: -46.365
Dist. restrs. and SS energy: 3.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -935.405468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.405468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.859170 (E_RNA)
where:
Base-Base interactions energy: -665.125
where: short stacking energy: -268.353
Base-Backbone interact. energy: 1.519
local terms energy: -272.253449
where:
bonds (distance) C4'-P energy: -44.634
bonds (distance) P-C4' energy: -55.299
flat angles C4'-P-C4' energy: -59.379
flat angles P-C4'-P energy: -42.590
tors. eta vs tors. theta energy: -70.352
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: 2, replica: 10
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -927.764697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.764697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.061597 (E_RNA)
where:
Base-Base interactions energy: -650.930
where: short stacking energy: -261.029
Base-Backbone interact. energy: -3.206
local terms energy: -273.925348
where:
bonds (distance) C4'-P energy: -53.191
bonds (distance) P-C4' energy: -48.380
flat angles C4'-P-C4' energy: -54.251
flat angles P-C4'-P energy: -38.491
tors. eta vs tors. theta energy: -79.613
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: 7
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -881.136070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.136070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.835117 (E_RNA)
where:
Base-Base interactions energy: -616.065
where: short stacking energy: -247.091
Base-Backbone interact. energy: -0.505
local terms energy: -265.265058
where:
bonds (distance) C4'-P energy: -49.123
bonds (distance) P-C4' energy: -51.087
flat angles C4'-P-C4' energy: -52.872
flat angles P-C4'-P energy: -41.928
tors. eta vs tors. theta energy: -70.255
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: 2
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -838.453420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.453420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.804709 (E_RNA)
where:
Base-Base interactions energy: -595.609
where: short stacking energy: -251.573
Base-Backbone interact. energy: 4.011
local terms energy: -248.207060
where:
bonds (distance) C4'-P energy: -44.826
bonds (distance) P-C4' energy: -50.213
flat angles C4'-P-C4' energy: -54.222
flat angles P-C4'-P energy: -34.736
tors. eta vs tors. theta energy: -64.209
Dist. restrs. and SS energy: 1.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -861.269581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.269581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.880570 (E_RNA)
where:
Base-Base interactions energy: -608.152
where: short stacking energy: -247.717
Base-Backbone interact. energy: -0.485
local terms energy: -253.243076
where:
bonds (distance) C4'-P energy: -49.699
bonds (distance) P-C4' energy: -42.194
flat angles C4'-P-C4' energy: -43.516
flat angles P-C4'-P energy: -43.193
tors. eta vs tors. theta energy: -74.641
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: 3
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -851.130518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.130518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.163307 (E_RNA)
where:
Base-Base interactions energy: -616.452
where: short stacking energy: -263.608
Base-Backbone interact. energy: -0.542
local terms energy: -235.168854
where:
bonds (distance) C4'-P energy: -40.208
bonds (distance) P-C4' energy: -35.707
flat angles C4'-P-C4' energy: -55.744
flat angles P-C4'-P energy: -29.618
tors. eta vs tors. theta energy: -73.892
Dist. restrs. and SS energy: 1.033 (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: 5
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -801.506146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.506146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.390400 (E_RNA)
where:
Base-Base interactions energy: -578.872
where: short stacking energy: -218.686
Base-Backbone interact. energy: 1.614
local terms energy: -225.132209
where:
bonds (distance) C4'-P energy: -37.182
bonds (distance) P-C4' energy: -45.060
flat angles C4'-P-C4' energy: -45.720
flat angles P-C4'-P energy: -38.088
tors. eta vs tors. theta energy: -59.082
Dist. restrs. and SS energy: 0.884 (S_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: 354
Temperature: 1.250000
Total energy: -778.546505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.546505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.415937 (E_RNA)
where:
Base-Base interactions energy: -531.284
where: short stacking energy: -227.374
Base-Backbone interact. energy: -0.914
local terms energy: -250.217729
where:
bonds (distance) C4'-P energy: -48.003
bonds (distance) P-C4' energy: -48.860
flat angles C4'-P-C4' energy: -52.218
flat angles P-C4'-P energy: -33.165
tors. eta vs tors. theta energy: -67.973
Dist. restrs. and SS energy: 3.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -694.169876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.169876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.935396 (E_RNA)
where:
Base-Base interactions energy: -495.885
where: short stacking energy: -207.277
Base-Backbone interact. energy: -0.093
local terms energy: -200.957830
where:
bonds (distance) C4'-P energy: -39.949
bonds (distance) P-C4' energy: -40.458
flat angles C4'-P-C4' energy: -38.706
flat angles P-C4'-P energy: -34.607
tors. eta vs tors. theta energy: -47.239
Dist. restrs. and SS energy: 2.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -722.105501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.105501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.935099 (E_RNA)
where:
Base-Base interactions energy: -508.330
where: short stacking energy: -200.741
Base-Backbone interact. energy: -2.073
local terms energy: -212.531902
where:
bonds (distance) C4'-P energy: -30.183
bonds (distance) P-C4' energy: -40.973
flat angles C4'-P-C4' energy: -48.871
flat angles P-C4'-P energy: -36.013
tors. eta vs tors. theta energy: -56.491
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -939.289555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.289555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.627502 (E_RNA)
where:
Base-Base interactions energy: -663.980
where: short stacking energy: -272.730
Base-Backbone interact. energy: -0.869
local terms energy: -274.778345
where:
bonds (distance) C4'-P energy: -41.978
bonds (distance) P-C4' energy: -56.515
flat angles C4'-P-C4' energy: -59.324
flat angles P-C4'-P energy: -43.344
tors. eta vs tors. theta energy: -73.618
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: 7
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -906.400216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.400216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.994192 (E_RNA)
where:
Base-Base interactions energy: -634.327
where: short stacking energy: -258.598
Base-Backbone interact. energy: -0.222
local terms energy: -272.444449
where:
bonds (distance) C4'-P energy: -49.303
bonds (distance) P-C4' energy: -53.459
flat angles C4'-P-C4' energy: -60.017
flat angles P-C4'-P energy: -35.239
tors. eta vs tors. theta energy: -74.425
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: 10
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -909.761405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.761405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.854126 (E_RNA)
where:
Base-Base interactions energy: -648.087
where: short stacking energy: -271.284
Base-Backbone interact. energy: -0.038
local terms energy: -262.729271
where:
bonds (distance) C4'-P energy: -54.741
bonds (distance) P-C4' energy: -56.087
flat angles C4'-P-C4' energy: -50.836
flat angles P-C4'-P energy: -30.214
tors. eta vs tors. theta energy: -70.852
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: 4, replica: 6
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -874.208636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.208636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.851150 (E_RNA)
where:
Base-Base interactions energy: -610.968
where: short stacking energy: -255.571
Base-Backbone interact. energy: -0.829
local terms energy: -263.054371
where:
bonds (distance) C4'-P energy: -40.706
bonds (distance) P-C4' energy: -52.641
flat angles C4'-P-C4' energy: -59.721
flat angles P-C4'-P energy: -39.157
tors. eta vs tors. theta energy: -70.829
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: 355
Temperature: 1.100000
Total energy: -845.570728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.570728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.194989 (E_RNA)
where:
Base-Base interactions energy: -587.950
where: short stacking energy: -238.142
Base-Backbone interact. energy: -0.249
local terms energy: -257.995873
where:
bonds (distance) C4'-P energy: -52.050
bonds (distance) P-C4' energy: -45.985
flat angles C4'-P-C4' energy: -50.749
flat angles P-C4'-P energy: -37.911
tors. eta vs tors. theta energy: -71.302
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: 6, replica: 3
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -849.843759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.843759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.129632 (E_RNA)
where:
Base-Base interactions energy: -601.531
where: short stacking energy: -250.708
Base-Backbone interact. energy: -0.754
local terms energy: -248.843909
where:
bonds (distance) C4'-P energy: -35.521
bonds (distance) P-C4' energy: -47.208
flat angles C4'-P-C4' energy: -55.809
flat angles P-C4'-P energy: -36.570
tors. eta vs tors. theta energy: -73.736
Dist. restrs. and SS energy: 1.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -812.074856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.074856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.836652 (E_RNA)
where:
Base-Base interactions energy: -571.409
where: short stacking energy: -228.024
Base-Backbone interact. energy: -0.034
local terms energy: -242.393215
where:
bonds (distance) C4'-P energy: -48.213
bonds (distance) P-C4' energy: -44.844
flat angles C4'-P-C4' energy: -44.972
flat angles P-C4'-P energy: -38.499
tors. eta vs tors. theta energy: -65.865
Dist. restrs. and SS energy: 1.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -749.259584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.259584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.491823 (E_RNA)
where:
Base-Base interactions energy: -529.343
where: short stacking energy: -207.767
Base-Backbone interact. energy: -0.778
local terms energy: -220.370896
where:
bonds (distance) C4'-P energy: -37.149
bonds (distance) P-C4' energy: -43.548
flat angles C4'-P-C4' energy: -53.866
flat angles P-C4'-P energy: -36.702
tors. eta vs tors. theta energy: -49.106
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: 9, replica: 1
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -700.691378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.691378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.181388 (E_RNA)
where:
Base-Base interactions energy: -498.605
where: short stacking energy: -214.608
Base-Backbone interact. energy: 0.658
local terms energy: -205.234510
where:
bonds (distance) C4'-P energy: -36.835
bonds (distance) P-C4' energy: -36.660
flat angles C4'-P-C4' energy: -40.905
flat angles P-C4'-P energy: -36.461
tors. eta vs tors. theta energy: -54.373
Dist. restrs. and SS energy: 2.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -704.883261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.883261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.903459 (E_RNA)
where:
Base-Base interactions energy: -505.670
where: short stacking energy: -191.752
Base-Backbone interact. energy: -1.314
local terms energy: -198.919992
where:
bonds (distance) C4'-P energy: -35.141
bonds (distance) P-C4' energy: -41.489
flat angles C4'-P-C4' energy: -48.649
flat angles P-C4'-P energy: -29.654
tors. eta vs tors. theta energy: -43.987
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: 1, replica: 7
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -926.001600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.001600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.649310 (E_RNA)
where:
Base-Base interactions energy: -646.778
where: short stacking energy: -266.016
Base-Backbone interact. energy: -0.352
local terms energy: -279.519965
where:
bonds (distance) C4'-P energy: -47.532
bonds (distance) P-C4' energy: -50.965
flat angles C4'-P-C4' energy: -60.884
flat angles P-C4'-P energy: -38.402
tors. eta vs tors. theta energy: -81.736
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: 9
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -922.893324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.893324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.374465 (E_RNA)
where:
Base-Base interactions energy: -640.859
where: short stacking energy: -276.855
Base-Backbone interact. energy: -1.067
local terms energy: -281.449424
where:
bonds (distance) C4'-P energy: -55.956
bonds (distance) P-C4' energy: -48.891
flat angles C4'-P-C4' energy: -53.034
flat angles P-C4'-P energy: -46.528
tors. eta vs tors. theta energy: -77.040
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: 356
Temperature: 1.000000
Total energy: -898.345687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.345687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.113572 (E_RNA)
where:
Base-Base interactions energy: -631.252
where: short stacking energy: -264.964
Base-Backbone interact. energy: -1.909
local terms energy: -265.952765
where:
bonds (distance) C4'-P energy: -45.519
bonds (distance) P-C4' energy: -49.835
flat angles C4'-P-C4' energy: -59.830
flat angles P-C4'-P energy: -32.051
tors. eta vs tors. theta energy: -78.718
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -885.514472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.514472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.735927 (E_RNA)
where:
Base-Base interactions energy: -618.059
where: short stacking energy: -257.037
Base-Backbone interact. energy: -0.548
local terms energy: -267.128314
where:
bonds (distance) C4'-P energy: -47.589
bonds (distance) P-C4' energy: -44.980
flat angles C4'-P-C4' energy: -55.917
flat angles P-C4'-P energy: -41.331
tors. eta vs tors. theta energy: -77.312
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -847.017308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.017308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.617312 (E_RNA)
where:
Base-Base interactions energy: -585.063
where: short stacking energy: -245.415
Base-Backbone interact. energy: -1.096
local terms energy: -261.458156
where:
bonds (distance) C4'-P energy: -44.243
bonds (distance) P-C4' energy: -43.803
flat angles C4'-P-C4' energy: -57.418
flat angles P-C4'-P energy: -37.878
tors. eta vs tors. theta energy: -78.116
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: 6, replica: 2
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -838.733236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.733236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.477339 (E_RNA)
where:
Base-Base interactions energy: -581.636
where: short stacking energy: -246.065
Base-Backbone interact. energy: -0.924
local terms energy: -256.917099
where:
bonds (distance) C4'-P energy: -46.976
bonds (distance) P-C4' energy: -50.213
flat angles C4'-P-C4' energy: -53.165
flat angles P-C4'-P energy: -41.084
tors. eta vs tors. theta energy: -65.479
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 356
Temperature: 1.200000
Total energy: -818.666512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.666512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.132312 (E_RNA)
where:
Base-Base interactions energy: -580.043
where: short stacking energy: -243.324
Base-Backbone interact. energy: -0.945
local terms energy: -239.143774
where:
bonds (distance) C4'-P energy: -45.218
bonds (distance) P-C4' energy: -45.550
flat angles C4'-P-C4' energy: -50.910
flat angles P-C4'-P energy: -34.208
tors. eta vs tors. theta energy: -63.257
Dist. restrs. and SS energy: 1.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -761.006691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.006691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.994019 (E_RNA)
where:
Base-Base interactions energy: -537.521
where: short stacking energy: -226.813
Base-Backbone interact. energy: 0.118
local terms energy: -224.591686
where:
bonds (distance) C4'-P energy: -33.276
bonds (distance) P-C4' energy: -47.775
flat angles C4'-P-C4' energy: -51.747
flat angles P-C4'-P energy: -32.587
tors. eta vs tors. theta energy: -59.207
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: 9, replica: 8
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -730.056291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.056291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.703646 (E_RNA)
where:
Base-Base interactions energy: -515.420
where: short stacking energy: -183.540
Base-Backbone interact. energy: 1.420
local terms energy: -217.703607
where:
bonds (distance) C4'-P energy: -40.931
bonds (distance) P-C4' energy: -55.194
flat angles C4'-P-C4' energy: -46.660
flat angles P-C4'-P energy: -25.398
tors. eta vs tors. theta energy: -49.521
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: 10, replica: 1
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -676.478355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.478355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.363488 (E_RNA)
where:
Base-Base interactions energy: -482.803
where: short stacking energy: -179.469
Base-Backbone interact. energy: 2.438
local terms energy: -196.998411
where:
bonds (distance) C4'-P energy: -44.359
bonds (distance) P-C4' energy: -33.881
flat angles C4'-P-C4' energy: -49.560
flat angles P-C4'-P energy: -23.388
tors. eta vs tors. theta energy: -45.811
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: 1, replica: 7
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -918.758751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.758751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.794141 (E_RNA)
where:
Base-Base interactions energy: -632.387
where: short stacking energy: -276.829
Base-Backbone interact. energy: -1.737
local terms energy: -285.669514
where:
bonds (distance) C4'-P energy: -52.399
bonds (distance) P-C4' energy: -55.561
flat angles C4'-P-C4' energy: -48.273
flat angles P-C4'-P energy: -43.877
tors. eta vs tors. theta energy: -85.558
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: 9
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -908.152788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.152788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.589976 (E_RNA)
where:
Base-Base interactions energy: -631.045
where: short stacking energy: -263.778
Base-Backbone interact. energy: -1.343
local terms energy: -276.202008
where:
bonds (distance) C4'-P energy: -45.378
bonds (distance) P-C4' energy: -50.720
flat angles C4'-P-C4' energy: -56.461
flat angles P-C4'-P energy: -43.557
tors. eta vs tors. theta energy: -80.086
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: 3, replica: 6
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -900.262206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.262206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.568601 (E_RNA)
where:
Base-Base interactions energy: -623.594
where: short stacking energy: -255.250
Base-Backbone interact. energy: -0.739
local terms energy: -276.235931
where:
bonds (distance) C4'-P energy: -51.967
bonds (distance) P-C4' energy: -43.129
flat angles C4'-P-C4' energy: -56.994
flat angles P-C4'-P energy: -45.689
tors. eta vs tors. theta energy: -78.457
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -869.417230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.417230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.237363 (E_RNA)
where:
Base-Base interactions energy: -617.135
where: short stacking energy: -255.785
Base-Backbone interact. energy: -1.356
local terms energy: -251.745961
where:
bonds (distance) C4'-P energy: -49.570
bonds (distance) P-C4' energy: -41.686
flat angles C4'-P-C4' energy: -53.647
flat angles P-C4'-P energy: -38.864
tors. eta vs tors. theta energy: -67.979
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: 10
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -866.457246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.457246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.745039 (E_RNA)
where:
Base-Base interactions energy: -613.785
where: short stacking energy: -255.503
Base-Backbone interact. energy: -0.756
local terms energy: -253.204671
where:
bonds (distance) C4'-P energy: -39.642
bonds (distance) P-C4' energy: -48.414
flat angles C4'-P-C4' energy: -54.507
flat angles P-C4'-P energy: -41.405
tors. eta vs tors. theta energy: -69.237
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -802.427732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.427732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.321649 (E_RNA)
where:
Base-Base interactions energy: -554.529
where: short stacking energy: -214.118
Base-Backbone interact. energy: -0.461
local terms energy: -249.331999
where:
bonds (distance) C4'-P energy: -46.058
bonds (distance) P-C4' energy: -54.537
flat angles C4'-P-C4' energy: -53.119
flat angles P-C4'-P energy: -33.264
tors. eta vs tors. theta energy: -62.354
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: 2
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -780.039632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.039632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.018476 (E_RNA)
where:
Base-Base interactions energy: -551.628
where: short stacking energy: -217.972
Base-Backbone interact. energy: 0.443
local terms energy: -231.833068
where:
bonds (distance) C4'-P energy: -43.116
bonds (distance) P-C4' energy: -43.773
flat angles C4'-P-C4' energy: -54.741
flat angles P-C4'-P energy: -34.864
tors. eta vs tors. theta energy: -55.339
Dist. restrs. and SS energy: 2.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -747.617524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.617524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.442833 (E_RNA)
where:
Base-Base interactions energy: -517.673
where: short stacking energy: -205.345
Base-Backbone interact. energy: -1.659
local terms energy: -230.111136
where:
bonds (distance) C4'-P energy: -42.172
bonds (distance) P-C4' energy: -49.213
flat angles C4'-P-C4' energy: -49.979
flat angles P-C4'-P energy: -31.814
tors. eta vs tors. theta energy: -56.934
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: 9, replica: 8
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -731.070406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.070406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.139290 (E_RNA)
where:
Base-Base interactions energy: -527.708
where: short stacking energy: -207.204
Base-Backbone interact. energy: -1.987
local terms energy: -203.444181
where:
bonds (distance) C4'-P energy: -31.162
bonds (distance) P-C4' energy: -30.684
flat angles C4'-P-C4' energy: -53.045
flat angles P-C4'-P energy: -35.302
tors. eta vs tors. theta energy: -53.252
Dist. restrs. and SS energy: 2.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -674.126184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.126184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.463551 (E_RNA)
where:
Base-Base interactions energy: -484.176
where: short stacking energy: -204.312
Base-Backbone interact. energy: -0.963
local terms energy: -190.324188
where:
bonds (distance) C4'-P energy: -35.131
bonds (distance) P-C4' energy: -37.140
flat angles C4'-P-C4' energy: -39.852
flat angles P-C4'-P energy: -29.001
tors. eta vs tors. theta energy: -49.200
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: 1, replica: 9
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -920.316471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.316471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.388167 (E_RNA)
where:
Base-Base interactions energy: -629.806
where: short stacking energy: -270.117
Base-Backbone interact. energy: -1.103
local terms energy: -289.478903
where:
bonds (distance) C4'-P energy: -57.038
bonds (distance) P-C4' energy: -53.008
flat angles C4'-P-C4' energy: -62.812
flat angles P-C4'-P energy: -38.776
tors. eta vs tors. theta energy: -77.844
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -914.563957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.563957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.345874 (E_RNA)
where:
Base-Base interactions energy: -639.781
where: short stacking energy: -275.635
Base-Backbone interact. energy: -1.790
local terms energy: -273.774409
where:
bonds (distance) C4'-P energy: -54.375
bonds (distance) P-C4' energy: -49.933
flat angles C4'-P-C4' energy: -56.846
flat angles P-C4'-P energy: -33.205
tors. eta vs tors. theta energy: -79.415
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: 6
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -897.085679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.085679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.393058 (E_RNA)
where:
Base-Base interactions energy: -622.508
where: short stacking energy: -245.796
Base-Backbone interact. energy: -1.132
local terms energy: -273.753290
where:
bonds (distance) C4'-P energy: -49.651
bonds (distance) P-C4' energy: -56.697
flat angles C4'-P-C4' energy: -50.819
flat angles P-C4'-P energy: -44.997
tors. eta vs tors. theta energy: -71.589
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -867.210167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.210167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.668408 (E_RNA)
where:
Base-Base interactions energy: -615.007
where: short stacking energy: -257.688
Base-Backbone interact. energy: 1.869
local terms energy: -255.529987
where:
bonds (distance) C4'-P energy: -42.582
bonds (distance) P-C4' energy: -47.463
flat angles C4'-P-C4' energy: -54.597
flat angles P-C4'-P energy: -34.536
tors. eta vs tors. theta energy: -76.352
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: 5, replica: 5
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -833.117617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.117617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.679181 (E_RNA)
where:
Base-Base interactions energy: -595.120
where: short stacking energy: -241.702
Base-Backbone interact. energy: 0.862
local terms energy: -239.421263
where:
bonds (distance) C4'-P energy: -49.254
bonds (distance) P-C4' energy: -36.096
flat angles C4'-P-C4' energy: -50.539
flat angles P-C4'-P energy: -36.553
tors. eta vs tors. theta energy: -66.979
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: 6, replica: 10
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -837.863365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.863365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.748420 (E_RNA)
where:
Base-Base interactions energy: -585.300
where: short stacking energy: -243.002
Base-Backbone interact. energy: -0.339
local terms energy: -253.109639
where:
bonds (distance) C4'-P energy: -50.368
bonds (distance) P-C4' energy: -46.312
flat angles C4'-P-C4' energy: -50.101
flat angles P-C4'-P energy: -34.013
tors. eta vs tors. theta energy: -72.315
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -768.640247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.640247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.253202 (E_RNA)
where:
Base-Base interactions energy: -547.240
where: short stacking energy: -209.850
Base-Backbone interact. energy: -1.465
local terms energy: -220.549001
where:
bonds (distance) C4'-P energy: -37.569
bonds (distance) P-C4' energy: -35.009
flat angles C4'-P-C4' energy: -56.075
flat angles P-C4'-P energy: -28.877
tors. eta vs tors. theta energy: -63.019
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: 8, replica: 4
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -749.573900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.573900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.222634 (E_RNA)
where:
Base-Base interactions energy: -525.376
where: short stacking energy: -215.927
Base-Backbone interact. energy: -0.337
local terms energy: -224.509624
where:
bonds (distance) C4'-P energy: -44.007
bonds (distance) P-C4' energy: -37.195
flat angles C4'-P-C4' energy: -50.995
flat angles P-C4'-P energy: -36.915
tors. eta vs tors. theta energy: -55.397
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: 9, replica: 8
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -721.200621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.200621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.445639 (E_RNA)
where:
Base-Base interactions energy: -516.768
where: short stacking energy: -222.262
Base-Backbone interact. energy: -1.300
local terms energy: -204.378330
where:
bonds (distance) C4'-P energy: -42.246
bonds (distance) P-C4' energy: -45.654
flat angles C4'-P-C4' energy: -45.676
flat angles P-C4'-P energy: -14.714
tors. eta vs tors. theta energy: -56.089
Dist. restrs. and SS energy: 1.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -652.901517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.901517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.479077 (E_RNA)
where:
Base-Base interactions energy: -476.335
where: short stacking energy: -194.608
Base-Backbone interact. energy: -0.611
local terms energy: -181.532666
where:
bonds (distance) C4'-P energy: -39.749
bonds (distance) P-C4' energy: -32.136
flat angles C4'-P-C4' energy: -40.966
flat angles P-C4'-P energy: -28.163
tors. eta vs tors. theta energy: -40.518
Dist. restrs. and SS energy: 5.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -910.083329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.083329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.298171 (E_RNA)
where:
Base-Base interactions energy: -638.334
where: short stacking energy: -262.007
Base-Backbone interact. energy: 0.204
local terms energy: -272.167608
where:
bonds (distance) C4'-P energy: -52.452
bonds (distance) P-C4' energy: -50.593
flat angles C4'-P-C4' energy: -50.548
flat angles P-C4'-P energy: -44.737
tors. eta vs tors. theta energy: -73.838
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -920.526369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.526369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.497985 (E_RNA)
where:
Base-Base interactions energy: -649.381
where: short stacking energy: -273.862
Base-Backbone interact. energy: -0.717
local terms energy: -271.400281
where:
bonds (distance) C4'-P energy: -50.164
bonds (distance) P-C4' energy: -54.058
flat angles C4'-P-C4' energy: -56.554
flat angles P-C4'-P energy: -35.530
tors. eta vs tors. theta energy: -75.094
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: 359
Temperature: 1.000000
Total energy: -882.648711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.648711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.104527 (E_RNA)
where:
Base-Base interactions energy: -621.876
where: short stacking energy: -262.424
Base-Backbone interact. energy: -0.170
local terms energy: -261.058380
where:
bonds (distance) C4'-P energy: -45.043
bonds (distance) P-C4' energy: -48.364
flat angles C4'-P-C4' energy: -54.850
flat angles P-C4'-P energy: -38.122
tors. eta vs tors. theta energy: -74.679
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -867.561997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.561997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.077089 (E_RNA)
where:
Base-Base interactions energy: -614.859
where: short stacking energy: -263.948
Base-Backbone interact. energy: 2.072
local terms energy: -255.289919
where:
bonds (distance) C4'-P energy: -49.807
bonds (distance) P-C4' energy: -41.396
flat angles C4'-P-C4' energy: -51.094
flat angles P-C4'-P energy: -36.275
tors. eta vs tors. theta energy: -76.717
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -837.988673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.988673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.279481 (E_RNA)
where:
Base-Base interactions energy: -606.192
where: short stacking energy: -246.740
Base-Backbone interact. energy: -0.007
local terms energy: -234.080872
where:
bonds (distance) C4'-P energy: -41.200
bonds (distance) P-C4' energy: -38.742
flat angles C4'-P-C4' energy: -53.091
flat angles P-C4'-P energy: -33.186
tors. eta vs tors. theta energy: -67.862
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: 6, replica: 10
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -815.397776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.397776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.062667 (E_RNA)
where:
Base-Base interactions energy: -597.929
where: short stacking energy: -258.467
Base-Backbone interact. energy: -0.277
local terms energy: -217.857434
where:
bonds (distance) C4'-P energy: -39.498
bonds (distance) P-C4' energy: -27.243
flat angles C4'-P-C4' energy: -51.901
flat angles P-C4'-P energy: -26.812
tors. eta vs tors. theta energy: -72.403
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: 7, replica: 2
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -769.310577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.310577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.211372 (E_RNA)
where:
Base-Base interactions energy: -545.065
where: short stacking energy: -218.754
Base-Backbone interact. energy: -1.059
local terms energy: -224.086983
where:
bonds (distance) C4'-P energy: -45.793
bonds (distance) P-C4' energy: -43.465
flat angles C4'-P-C4' energy: -44.621
flat angles P-C4'-P energy: -35.491
tors. eta vs tors. theta energy: -54.717
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -766.748922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.748922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.161044 (E_RNA)
where:
Base-Base interactions energy: -551.416
where: short stacking energy: -215.678
Base-Backbone interact. energy: -1.338
local terms energy: -215.407656
where:
bonds (distance) C4'-P energy: -36.801
bonds (distance) P-C4' energy: -45.065
flat angles C4'-P-C4' energy: -44.392
flat angles P-C4'-P energy: -30.071
tors. eta vs tors. theta energy: -59.078
Dist. restrs. and SS energy: 1.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -699.081822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.081822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.166223 (E_RNA)
where:
Base-Base interactions energy: -487.503
where: short stacking energy: -194.310
Base-Backbone interact. energy: 2.108
local terms energy: -214.771818
where:
bonds (distance) C4'-P energy: -40.195
bonds (distance) P-C4' energy: -44.996
flat angles C4'-P-C4' energy: -51.790
flat angles P-C4'-P energy: -25.179
tors. eta vs tors. theta energy: -52.611
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -652.657026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.657026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.401525 (E_RNA)
where:
Base-Base interactions energy: -461.907
where: short stacking energy: -201.263
Base-Backbone interact. energy: -0.974
local terms energy: -192.520509
where:
bonds (distance) C4'-P energy: -24.680
bonds (distance) P-C4' energy: -41.524
flat angles C4'-P-C4' energy: -47.305
flat angles P-C4'-P energy: -20.501
tors. eta vs tors. theta energy: -58.511
Dist. restrs. and SS energy: 2.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -939.527709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.527709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.275970 (E_RNA)
where:
Base-Base interactions energy: -653.731
where: short stacking energy: -275.605
Base-Backbone interact. energy: -0.179
local terms energy: -286.365692
where:
bonds (distance) C4'-P energy: -50.971
bonds (distance) P-C4' energy: -40.934
flat angles C4'-P-C4' energy: -68.044
flat angles P-C4'-P energy: -49.853
tors. eta vs tors. theta energy: -76.563
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: 9
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -905.518146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.518146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.029344 (E_RNA)
where:
Base-Base interactions energy: -625.976
where: short stacking energy: -262.414
Base-Backbone interact. energy: 1.475
local terms energy: -281.528929
where:
bonds (distance) C4'-P energy: -41.637
bonds (distance) P-C4' energy: -53.820
flat angles C4'-P-C4' energy: -56.839
flat angles P-C4'-P energy: -45.553
tors. eta vs tors. theta energy: -83.680
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: 3, replica: 3
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -887.912490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.912490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.561755 (E_RNA)
where:
Base-Base interactions energy: -618.265
where: short stacking energy: -247.249
Base-Backbone interact. energy: -0.159
local terms energy: -270.137611
where:
bonds (distance) C4'-P energy: -52.397
bonds (distance) P-C4' energy: -52.230
flat angles C4'-P-C4' energy: -52.470
flat angles P-C4'-P energy: -40.012
tors. eta vs tors. theta energy: -73.028
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: 4, replica: 7
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -864.704998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.704998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.800312 (E_RNA)
where:
Base-Base interactions energy: -611.090
where: short stacking energy: -258.171
Base-Backbone interact. energy: -0.122
local terms energy: -254.587786
where:
bonds (distance) C4'-P energy: -42.030
bonds (distance) P-C4' energy: -45.527
flat angles C4'-P-C4' energy: -51.282
flat angles P-C4'-P energy: -39.011
tors. eta vs tors. theta energy: -76.737
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: 5, replica: 10
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -838.930468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.930468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.150755 (E_RNA)
where:
Base-Base interactions energy: -594.145
where: short stacking energy: -249.574
Base-Backbone interact. energy: -1.173
local terms energy: -246.832669
where:
bonds (distance) C4'-P energy: -40.903
bonds (distance) P-C4' energy: -44.873
flat angles C4'-P-C4' energy: -52.566
flat angles P-C4'-P energy: -37.342
tors. eta vs tors. theta energy: -71.148
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: 6, replica: 5
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -823.164524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.164524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.586660 (E_RNA)
where:
Base-Base interactions energy: -585.419
where: short stacking energy: -244.219
Base-Backbone interact. energy: -0.256
local terms energy: -237.911433
where:
bonds (distance) C4'-P energy: -44.622
bonds (distance) P-C4' energy: -38.936
flat angles C4'-P-C4' energy: -54.113
flat angles P-C4'-P energy: -35.517
tors. eta vs tors. theta energy: -64.723
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -803.960193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.960193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.788703 (E_RNA)
where:
Base-Base interactions energy: -581.235
where: short stacking energy: -238.034
Base-Backbone interact. energy: -0.571
local terms energy: -222.982190
where:
bonds (distance) C4'-P energy: -33.590
bonds (distance) P-C4' energy: -50.509
flat angles C4'-P-C4' energy: -42.064
flat angles P-C4'-P energy: -21.564
tors. eta vs tors. theta energy: -75.255
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -767.587671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.587671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.915221 (E_RNA)
where:
Base-Base interactions energy: -546.061
where: short stacking energy: -222.248
Base-Backbone interact. energy: -0.878
local terms energy: -223.976934
where:
bonds (distance) C4'-P energy: -43.983
bonds (distance) P-C4' energy: -44.108
flat angles C4'-P-C4' energy: -45.211
flat angles P-C4'-P energy: -31.580
tors. eta vs tors. theta energy: -59.095
Dist. restrs. and SS energy: 3.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -693.135359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.135359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.191735 (E_RNA)
where:
Base-Base interactions energy: -494.683
where: short stacking energy: -202.423
Base-Backbone interact. energy: 0.513
local terms energy: -200.021783
where:
bonds (distance) C4'-P energy: -41.488
bonds (distance) P-C4' energy: -35.327
flat angles C4'-P-C4' energy: -39.349
flat angles P-C4'-P energy: -31.912
tors. eta vs tors. theta energy: -51.945
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: 10, replica: 8
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -697.806741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.806741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.510743 (E_RNA)
where:
Base-Base interactions energy: -487.059
where: short stacking energy: -194.161
Base-Backbone interact. energy: -0.084
local terms energy: -211.367499
where:
bonds (distance) C4'-P energy: -48.788
bonds (distance) P-C4' energy: -48.468
flat angles C4'-P-C4' energy: -42.160
flat angles P-C4'-P energy: -28.938
tors. eta vs tors. theta energy: -43.014
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -925.788751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.788751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.190635 (E_RNA)
where:
Base-Base interactions energy: -655.195
where: short stacking energy: -276.453
Base-Backbone interact. energy: -0.436
local terms energy: -270.559894
where:
bonds (distance) C4'-P energy: -50.204
bonds (distance) P-C4' energy: -47.752
flat angles C4'-P-C4' energy: -52.656
flat angles P-C4'-P energy: -41.148
tors. eta vs tors. theta energy: -78.800
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: 3
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -889.586497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.586497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.993364 (E_RNA)
where:
Base-Base interactions energy: -620.396
where: short stacking energy: -258.294
Base-Backbone interact. energy: -0.830
local terms energy: -271.767210
where:
bonds (distance) C4'-P energy: -53.159
bonds (distance) P-C4' energy: -54.883
flat angles C4'-P-C4' energy: -50.674
flat angles P-C4'-P energy: -35.950
tors. eta vs tors. theta energy: -77.101
Dist. restrs. and SS energy: 3.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -889.814205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.814205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.750209 (E_RNA)
where:
Base-Base interactions energy: -610.447
where: short stacking energy: -256.361
Base-Backbone interact. energy: 0.086
local terms energy: -280.389870
where:
bonds (distance) C4'-P energy: -49.374
bonds (distance) P-C4' energy: -49.999
flat angles C4'-P-C4' energy: -55.743
flat angles P-C4'-P energy: -44.363
tors. eta vs tors. theta energy: -80.911
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: 4, replica: 7
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -869.272264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.272264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.795983 (E_RNA)
where:
Base-Base interactions energy: -604.445
where: short stacking energy: -251.782
Base-Backbone interact. energy: -0.820
local terms energy: -264.531139
where:
bonds (distance) C4'-P energy: -44.126
bonds (distance) P-C4' energy: -52.908
flat angles C4'-P-C4' energy: -50.513
flat angles P-C4'-P energy: -44.433
tors. eta vs tors. theta energy: -72.551
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -865.953325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.953325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.826360 (E_RNA)
where:
Base-Base interactions energy: -605.635
where: short stacking energy: -245.662
Base-Backbone interact. energy: -1.550
local terms energy: -259.640833
where:
bonds (distance) C4'-P energy: -55.373
bonds (distance) P-C4' energy: -53.031
flat angles C4'-P-C4' energy: -54.782
flat angles P-C4'-P energy: -33.153
tors. eta vs tors. theta energy: -63.301
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: 6, replica: 5
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -815.774331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.774331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.091774 (E_RNA)
where:
Base-Base interactions energy: -574.036
where: short stacking energy: -242.212
Base-Backbone interact. energy: -0.626
local terms energy: -242.429595
where:
bonds (distance) C4'-P energy: -46.117
bonds (distance) P-C4' energy: -38.953
flat angles C4'-P-C4' energy: -51.250
flat angles P-C4'-P energy: -40.724
tors. eta vs tors. theta energy: -65.385
Dist. restrs. and SS energy: 1.317 (S_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: 361
Temperature: 1.200000
Total energy: -807.451854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.451854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.391616 (E_RNA)
where:
Base-Base interactions energy: -578.717
where: short stacking energy: -241.940
Base-Backbone interact. energy: -0.296
local terms energy: -229.378432
where:
bonds (distance) C4'-P energy: -30.288
bonds (distance) P-C4' energy: -45.759
flat angles C4'-P-C4' energy: -46.316
flat angles P-C4'-P energy: -40.886
tors. eta vs tors. theta energy: -66.129
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: 4
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -795.137287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.137287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.656855 (E_RNA)
where:
Base-Base interactions energy: -563.881
where: short stacking energy: -239.852
Base-Backbone interact. energy: -1.340
local terms energy: -231.436551
where:
bonds (distance) C4'-P energy: -38.550
bonds (distance) P-C4' energy: -47.375
flat angles C4'-P-C4' energy: -50.321
flat angles P-C4'-P energy: -31.629
tors. eta vs tors. theta energy: -63.561
Dist. restrs. and SS energy: 1.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -710.614596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.614596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.638938 (E_RNA)
where:
Base-Base interactions energy: -517.872
where: short stacking energy: -210.576
Base-Backbone interact. energy: -0.491
local terms energy: -193.275734
where:
bonds (distance) C4'-P energy: -42.554
bonds (distance) P-C4' energy: -23.203
flat angles C4'-P-C4' energy: -43.532
flat angles P-C4'-P energy: -30.735
tors. eta vs tors. theta energy: -53.251
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: 10, replica: 8
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -653.619265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.619265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.120970 (E_RNA)
where:
Base-Base interactions energy: -469.930
where: short stacking energy: -197.473
Base-Backbone interact. energy: 0.581
local terms energy: -185.772195
where:
bonds (distance) C4'-P energy: -36.649
bonds (distance) P-C4' energy: -44.325
flat angles C4'-P-C4' energy: -40.096
flat angles P-C4'-P energy: -19.276
tors. eta vs tors. theta energy: -45.426
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: 1, replica: 6
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -939.038462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.038462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.772402 (E_RNA)
where:
Base-Base interactions energy: -661.274
where: short stacking energy: -272.307
Base-Backbone interact. energy: 0.710
local terms energy: -279.208954
where:
bonds (distance) C4'-P energy: -49.316
bonds (distance) P-C4' energy: -49.690
flat angles C4'-P-C4' energy: -57.606
flat angles P-C4'-P energy: -43.888
tors. eta vs tors. theta energy: -78.709
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: 2, replica: 3
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -909.051358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.051358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.164652 (E_RNA)
where:
Base-Base interactions energy: -629.162
where: short stacking energy: -276.054
Base-Backbone interact. energy: -0.975
local terms energy: -279.028180
where:
bonds (distance) C4'-P energy: -53.509
bonds (distance) P-C4' energy: -54.571
flat angles C4'-P-C4' energy: -56.833
flat angles P-C4'-P energy: -35.727
tors. eta vs tors. theta energy: -78.388
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -891.262765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.262765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.324430 (E_RNA)
where:
Base-Base interactions energy: -617.001
where: short stacking energy: -271.495
Base-Backbone interact. energy: -0.176
local terms energy: -275.147632
where:
bonds (distance) C4'-P energy: -53.763
bonds (distance) P-C4' energy: -48.054
flat angles C4'-P-C4' energy: -49.878
flat angles P-C4'-P energy: -42.918
tors. eta vs tors. theta energy: -80.533
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: 4, replica: 7
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -896.827391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.827391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.192988 (E_RNA)
where:
Base-Base interactions energy: -625.156
where: short stacking energy: -252.293
Base-Backbone interact. energy: -2.257
local terms energy: -269.779394
where:
bonds (distance) C4'-P energy: -56.730
bonds (distance) P-C4' energy: -41.292
flat angles C4'-P-C4' energy: -53.210
flat angles P-C4'-P energy: -39.905
tors. eta vs tors. theta energy: -78.643
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -837.989658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.989658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.937823 (E_RNA)
where:
Base-Base interactions energy: -582.442
where: short stacking energy: -264.314
Base-Backbone interact. energy: -0.811
local terms energy: -255.684631
where:
bonds (distance) C4'-P energy: -50.118
bonds (distance) P-C4' energy: -47.025
flat angles C4'-P-C4' energy: -55.967
flat angles P-C4'-P energy: -25.384
tors. eta vs tors. theta energy: -77.191
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: 10
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -831.091961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.091961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.094359 (E_RNA)
where:
Base-Base interactions energy: -603.264
where: short stacking energy: -246.038
Base-Backbone interact. energy: -0.185
local terms energy: -228.646082
where:
bonds (distance) C4'-P energy: -36.790
bonds (distance) P-C4' energy: -37.340
flat angles C4'-P-C4' energy: -51.695
flat angles P-C4'-P energy: -34.228
tors. eta vs tors. theta energy: -68.593
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: 2
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -811.261132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.261132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.272856 (E_RNA)
where:
Base-Base interactions energy: -559.810
where: short stacking energy: -230.729
Base-Backbone interact. energy: -0.488
local terms energy: -252.974634
where:
bonds (distance) C4'-P energy: -39.716
bonds (distance) P-C4' energy: -51.904
flat angles C4'-P-C4' energy: -53.985
flat angles P-C4'-P energy: -39.169
tors. eta vs tors. theta energy: -68.201
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: 8, replica: 4
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -747.773917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.773917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.444828 (E_RNA)
where:
Base-Base interactions energy: -529.123
where: short stacking energy: -219.095
Base-Backbone interact. energy: 3.608
local terms energy: -223.929159
where:
bonds (distance) C4'-P energy: -37.465
bonds (distance) P-C4' energy: -43.780
flat angles C4'-P-C4' energy: -52.673
flat angles P-C4'-P energy: -31.341
tors. eta vs tors. theta energy: -58.671
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: 9, replica: 1
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -697.755141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.755141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.594099 (E_RNA)
where:
Base-Base interactions energy: -499.768
where: short stacking energy: -183.686
Base-Backbone interact. energy: 2.523
local terms energy: -201.349132
where:
bonds (distance) C4'-P energy: -43.924
bonds (distance) P-C4' energy: -45.861
flat angles C4'-P-C4' energy: -42.700
flat angles P-C4'-P energy: -25.402
tors. eta vs tors. theta energy: -43.462
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: 10, replica: 8
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -706.083815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.083815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.529095 (E_RNA)
where:
Base-Base interactions energy: -499.079
where: short stacking energy: -208.142
Base-Backbone interact. energy: 1.682
local terms energy: -210.131897
where:
bonds (distance) C4'-P energy: -49.181
bonds (distance) P-C4' energy: -46.418
flat angles C4'-P-C4' energy: -40.960
flat angles P-C4'-P energy: -23.026
tors. eta vs tors. theta energy: -50.548
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: 1, replica: 6
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -920.956393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.956393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.005244 (E_RNA)
where:
Base-Base interactions energy: -646.152
where: short stacking energy: -266.854
Base-Backbone interact. energy: -2.579
local terms energy: -273.274844
where:
bonds (distance) C4'-P energy: -43.974
bonds (distance) P-C4' energy: -49.412
flat angles C4'-P-C4' energy: -58.811
flat angles P-C4'-P energy: -44.033
tors. eta vs tors. theta energy: -77.045
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: 2, replica: 3
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -923.737035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.737035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.421812 (E_RNA)
where:
Base-Base interactions energy: -656.003
where: short stacking energy: -271.419
Base-Backbone interact. energy: 0.782
local terms energy: -269.200915
where:
bonds (distance) C4'-P energy: -43.100
bonds (distance) P-C4' energy: -43.728
flat angles C4'-P-C4' energy: -62.717
flat angles P-C4'-P energy: -38.168
tors. eta vs tors. theta energy: -81.489
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: 3, replica: 9
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -889.459174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.459174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.721992 (E_RNA)
where:
Base-Base interactions energy: -629.612
where: short stacking energy: -267.852
Base-Backbone interact. energy: -0.792
local terms energy: -260.317898
where:
bonds (distance) C4'-P energy: -49.326
bonds (distance) P-C4' energy: -49.458
flat angles C4'-P-C4' energy: -46.316
flat angles P-C4'-P energy: -37.967
tors. eta vs tors. theta energy: -77.252
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: 4, replica: 7
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -890.611275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.611275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.074844 (E_RNA)
where:
Base-Base interactions energy: -619.844
where: short stacking energy: -250.663
Base-Backbone interact. energy: -2.198
local terms energy: -269.033061
where:
bonds (distance) C4'-P energy: -49.776
bonds (distance) P-C4' energy: -48.160
flat angles C4'-P-C4' energy: -52.706
flat angles P-C4'-P energy: -39.709
tors. eta vs tors. theta energy: -78.682
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: 5, replica: 5
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -822.396906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.396906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.026326 (E_RNA)
where:
Base-Base interactions energy: -590.388
where: short stacking energy: -261.386
Base-Backbone interact. energy: 0.643
local terms energy: -233.280857
where:
bonds (distance) C4'-P energy: -34.439
bonds (distance) P-C4' energy: -42.146
flat angles C4'-P-C4' energy: -55.851
flat angles P-C4'-P energy: -32.589
tors. eta vs tors. theta energy: -68.256
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -809.437510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.437510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.669710 (E_RNA)
where:
Base-Base interactions energy: -558.696
where: short stacking energy: -226.573
Base-Backbone interact. energy: 0.555
local terms energy: -254.527899
where:
bonds (distance) C4'-P energy: -49.172
bonds (distance) P-C4' energy: -42.978
flat angles C4'-P-C4' energy: -55.050
flat angles P-C4'-P energy: -44.265
tors. eta vs tors. theta energy: -63.063
Dist. restrs. and SS energy: 3.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -791.630942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.630942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.169840 (E_RNA)
where:
Base-Base interactions energy: -547.414
where: short stacking energy: -221.885
Base-Backbone interact. energy: -0.905
local terms energy: -244.851134
where:
bonds (distance) C4'-P energy: -48.949
bonds (distance) P-C4' energy: -48.662
flat angles C4'-P-C4' energy: -51.782
flat angles P-C4'-P energy: -30.249
tors. eta vs tors. theta energy: -65.210
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: 8, replica: 4
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -769.154735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.154735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.504503 (E_RNA)
where:
Base-Base interactions energy: -540.137
where: short stacking energy: -222.011
Base-Backbone interact. energy: 1.577
local terms energy: -231.944565
where:
bonds (distance) C4'-P energy: -44.679
bonds (distance) P-C4' energy: -52.440
flat angles C4'-P-C4' energy: -44.230
flat angles P-C4'-P energy: -32.026
tors. eta vs tors. theta energy: -58.570
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: 9, replica: 1
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -714.206338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.206338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.201399 (E_RNA)
where:
Base-Base interactions energy: -510.296
where: short stacking energy: -201.513
Base-Backbone interact. energy: -1.180
local terms energy: -203.724760
where:
bonds (distance) C4'-P energy: -42.941
bonds (distance) P-C4' energy: -48.203
flat angles C4'-P-C4' energy: -38.271
flat angles P-C4'-P energy: -25.278
tors. eta vs tors. theta energy: -49.032
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: 10, replica: 8
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -667.157483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.157483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.961658 (E_RNA)
where:
Base-Base interactions energy: -477.809
where: short stacking energy: -182.091
Base-Backbone interact. energy: -0.454
local terms energy: -189.698745
where:
bonds (distance) C4'-P energy: -44.909
bonds (distance) P-C4' energy: -34.763
flat angles C4'-P-C4' energy: -43.341
flat angles P-C4'-P energy: -24.078
tors. eta vs tors. theta energy: -42.608
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -932.911680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.911680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.318570 (E_RNA)
where:
Base-Base interactions energy: -650.760
where: short stacking energy: -271.789
Base-Backbone interact. energy: -0.776
local terms energy: -282.782571
where:
bonds (distance) C4'-P energy: -52.527
bonds (distance) P-C4' energy: -54.037
flat angles C4'-P-C4' energy: -56.041
flat angles P-C4'-P energy: -39.236
tors. eta vs tors. theta energy: -80.942
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: 6
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -914.272993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.272993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.683594 (E_RNA)
where:
Base-Base interactions energy: -630.736
where: short stacking energy: -271.951
Base-Backbone interact. energy: -1.899
local terms energy: -282.048422
where:
bonds (distance) C4'-P energy: -57.686
bonds (distance) P-C4' energy: -52.832
flat angles C4'-P-C4' energy: -60.684
flat angles P-C4'-P energy: -34.464
tors. eta vs tors. theta energy: -76.382
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: 3, replica: 9
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -887.443843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.443843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.025121 (E_RNA)
where:
Base-Base interactions energy: -626.140
where: short stacking energy: -266.167
Base-Backbone interact. energy: -1.234
local terms energy: -260.650402
where:
bonds (distance) C4'-P energy: -49.882
bonds (distance) P-C4' energy: -48.431
flat angles C4'-P-C4' energy: -52.352
flat angles P-C4'-P energy: -35.121
tors. eta vs tors. theta energy: -74.864
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -866.687536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.687536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.427387 (E_RNA)
where:
Base-Base interactions energy: -599.680
where: short stacking energy: -250.260
Base-Backbone interact. energy: -0.782
local terms energy: -266.965955
where:
bonds (distance) C4'-P energy: -46.446
bonds (distance) P-C4' energy: -49.876
flat angles C4'-P-C4' energy: -56.476
flat angles P-C4'-P energy: -39.973
tors. eta vs tors. theta energy: -74.194
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -831.379429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.379429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.420515 (E_RNA)
where:
Base-Base interactions energy: -597.439
where: short stacking energy: -235.970
Base-Backbone interact. energy: -1.976
local terms energy: -236.005160
where:
bonds (distance) C4'-P energy: -38.861
bonds (distance) P-C4' energy: -46.055
flat angles C4'-P-C4' energy: -46.710
flat angles P-C4'-P energy: -28.946
tors. eta vs tors. theta energy: -75.433
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: 6, replica: 5
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -807.367561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.367561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.227924 (E_RNA)
where:
Base-Base interactions energy: -573.077
where: short stacking energy: -212.508
Base-Backbone interact. energy: -1.268
local terms energy: -233.882731
where:
bonds (distance) C4'-P energy: -45.643
bonds (distance) P-C4' energy: -43.895
flat angles C4'-P-C4' energy: -51.847
flat angles P-C4'-P energy: -34.952
tors. eta vs tors. theta energy: -57.546
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -792.723447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.723447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.040225 (E_RNA)
where:
Base-Base interactions energy: -566.966
where: short stacking energy: -219.518
Base-Backbone interact. energy: -1.040
local terms energy: -227.034254
where:
bonds (distance) C4'-P energy: -41.903
bonds (distance) P-C4' energy: -41.346
flat angles C4'-P-C4' energy: -48.044
flat angles P-C4'-P energy: -27.445
tors. eta vs tors. theta energy: -68.296
Dist. restrs. and SS energy: 2.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -770.398491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.398491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.881145 (E_RNA)
where:
Base-Base interactions energy: -539.852
where: short stacking energy: -228.573
Base-Backbone interact. energy: -1.010
local terms energy: -231.019558
where:
bonds (distance) C4'-P energy: -54.288
bonds (distance) P-C4' energy: -36.984
flat angles C4'-P-C4' energy: -50.933
flat angles P-C4'-P energy: -29.151
tors. eta vs tors. theta energy: -59.664
Dist. restrs. and SS energy: 1.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -713.658991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.658991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.831201 (E_RNA)
where:
Base-Base interactions energy: -509.001
where: short stacking energy: -202.579
Base-Backbone interact. energy: 0.815
local terms energy: -206.644655
where:
bonds (distance) C4'-P energy: -38.079
bonds (distance) P-C4' energy: -39.536
flat angles C4'-P-C4' energy: -48.256
flat angles P-C4'-P energy: -21.203
tors. eta vs tors. theta energy: -59.571
Dist. restrs. and SS energy: 1.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -716.674026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.674026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.366339 (E_RNA)
where:
Base-Base interactions energy: -497.260
where: short stacking energy: -200.285
Base-Backbone interact. energy: -1.052
local terms energy: -220.053988
where:
bonds (distance) C4'-P energy: -50.492
bonds (distance) P-C4' energy: -33.744
flat angles C4'-P-C4' energy: -46.300
flat angles P-C4'-P energy: -38.438
tors. eta vs tors. theta energy: -51.079
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: 1, replica: 3
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -922.201328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.201328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.552182 (E_RNA)
where:
Base-Base interactions energy: -660.966
where: short stacking energy: -284.853
Base-Backbone interact. energy: -1.061
local terms energy: -260.524534
where:
bonds (distance) C4'-P energy: -43.167
bonds (distance) P-C4' energy: -50.890
flat angles C4'-P-C4' energy: -56.303
flat angles P-C4'-P energy: -36.955
tors. eta vs tors. theta energy: -73.210
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: 6
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -892.945061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.945061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.316618 (E_RNA)
where:
Base-Base interactions energy: -621.170
where: short stacking energy: -245.700
Base-Backbone interact. energy: -0.975
local terms energy: -272.171399
where:
bonds (distance) C4'-P energy: -58.080
bonds (distance) P-C4' energy: -50.390
flat angles C4'-P-C4' energy: -50.213
flat angles P-C4'-P energy: -39.931
tors. eta vs tors. theta energy: -73.558
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: 9
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -877.991176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.991176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.696396 (E_RNA)
where:
Base-Base interactions energy: -621.299
where: short stacking energy: -244.490
Base-Backbone interact. energy: -0.805
local terms energy: -256.592319
where:
bonds (distance) C4'-P energy: -50.994
bonds (distance) P-C4' energy: -48.405
flat angles C4'-P-C4' energy: -58.123
flat angles P-C4'-P energy: -33.124
tors. eta vs tors. theta energy: -65.947
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: 4, replica: 7
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -871.171344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.171344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.715842 (E_RNA)
where:
Base-Base interactions energy: -620.870
where: short stacking energy: -267.466
Base-Backbone interact. energy: -0.157
local terms energy: -250.688793
where:
bonds (distance) C4'-P energy: -43.167
bonds (distance) P-C4' energy: -41.507
flat angles C4'-P-C4' energy: -53.440
flat angles P-C4'-P energy: -40.082
tors. eta vs tors. theta energy: -72.491
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -837.576082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.576082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.830921 (E_RNA)
where:
Base-Base interactions energy: -602.064
where: short stacking energy: -257.120
Base-Backbone interact. energy: -0.541
local terms energy: -242.226212
where:
bonds (distance) C4'-P energy: -40.839
bonds (distance) P-C4' energy: -35.150
flat angles C4'-P-C4' energy: -59.684
flat angles P-C4'-P energy: -29.673
tors. eta vs tors. theta energy: -76.880
Dist. restrs. and SS energy: 7.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -801.686215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.686215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.918134 (E_RNA)
where:
Base-Base interactions energy: -577.702
where: short stacking energy: -239.495
Base-Backbone interact. energy: -0.873
local terms energy: -224.343198
where:
bonds (distance) C4'-P energy: -31.704
bonds (distance) P-C4' energy: -48.464
flat angles C4'-P-C4' energy: -45.786
flat angles P-C4'-P energy: -31.300
tors. eta vs tors. theta energy: -67.090
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: 7, replica: 10
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -804.759193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.759193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.688716 (E_RNA)
where:
Base-Base interactions energy: -572.831
where: short stacking energy: -231.471
Base-Backbone interact. energy: -0.829
local terms energy: -233.028884
where:
bonds (distance) C4'-P energy: -40.672
bonds (distance) P-C4' energy: -37.647
flat angles C4'-P-C4' energy: -51.004
flat angles P-C4'-P energy: -36.995
tors. eta vs tors. theta energy: -66.712
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: 8, replica: 4
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -783.817774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.817774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.814042 (E_RNA)
where:
Base-Base interactions energy: -565.567
where: short stacking energy: -224.342
Base-Backbone interact. energy: -2.281
local terms energy: -216.965239
where:
bonds (distance) C4'-P energy: -37.510
bonds (distance) P-C4' energy: -39.516
flat angles C4'-P-C4' energy: -49.526
flat angles P-C4'-P energy: -32.692
tors. eta vs tors. theta energy: -57.722
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: 1
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -749.580817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.580817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.102017 (E_RNA)
where:
Base-Base interactions energy: -526.897
where: short stacking energy: -218.341
Base-Backbone interact. energy: -2.052
local terms energy: -221.153510
where:
bonds (distance) C4'-P energy: -44.040
bonds (distance) P-C4' energy: -50.322
flat angles C4'-P-C4' energy: -41.643
flat angles P-C4'-P energy: -25.682
tors. eta vs tors. theta energy: -59.467
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -699.451904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.451904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.995967 (E_RNA)
where:
Base-Base interactions energy: -506.237
where: short stacking energy: -190.527
Base-Backbone interact. energy: -1.156
local terms energy: -192.602954
where:
bonds (distance) C4'-P energy: -35.272
bonds (distance) P-C4' energy: -32.822
flat angles C4'-P-C4' energy: -41.728
flat angles P-C4'-P energy: -29.684
tors. eta vs tors. theta energy: -53.096
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -938.582618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.582618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.773265 (E_RNA)
where:
Base-Base interactions energy: -655.436
where: short stacking energy: -282.010
Base-Backbone interact. energy: -0.350
local terms energy: -282.987078
where:
bonds (distance) C4'-P energy: -49.888
bonds (distance) P-C4' energy: -44.854
flat angles C4'-P-C4' energy: -61.397
flat angles P-C4'-P energy: -43.355
tors. eta vs tors. theta energy: -83.493
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -899.076865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.076865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.800219 (E_RNA)
where:
Base-Base interactions energy: -617.736
where: short stacking energy: -249.315
Base-Backbone interact. energy: -0.716
local terms energy: -281.347867
where:
bonds (distance) C4'-P energy: -56.249
bonds (distance) P-C4' energy: -57.465
flat angles C4'-P-C4' energy: -60.287
flat angles P-C4'-P energy: -36.999
tors. eta vs tors. theta energy: -70.348
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: 7
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -879.235792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.235792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.864372 (E_RNA)
where:
Base-Base interactions energy: -629.202
where: short stacking energy: -254.162
Base-Backbone interact. energy: -0.119
local terms energy: -250.542968
where:
bonds (distance) C4'-P energy: -37.161
bonds (distance) P-C4' energy: -45.987
flat angles C4'-P-C4' energy: -53.963
flat angles P-C4'-P energy: -45.571
tors. eta vs tors. theta energy: -67.861
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: 4, replica: 9
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -879.240016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.240016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.390802 (E_RNA)
where:
Base-Base interactions energy: -619.647
where: short stacking energy: -261.094
Base-Backbone interact. energy: -1.405
local terms energy: -259.339508
where:
bonds (distance) C4'-P energy: -50.166
bonds (distance) P-C4' energy: -45.664
flat angles C4'-P-C4' energy: -52.247
flat angles P-C4'-P energy: -35.637
tors. eta vs tors. theta energy: -75.625
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: 5, replica: 5
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -839.246164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.246164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.636936 (E_RNA)
where:
Base-Base interactions energy: -595.693
where: short stacking energy: -248.465
Base-Backbone interact. energy: 1.624
local terms energy: -245.567686
where:
bonds (distance) C4'-P energy: -42.505
bonds (distance) P-C4' energy: -44.484
flat angles C4'-P-C4' energy: -54.989
flat angles P-C4'-P energy: -38.325
tors. eta vs tors. theta energy: -65.265
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -805.313301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.313301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.437474 (E_RNA)
where:
Base-Base interactions energy: -585.388
where: short stacking energy: -243.672
Base-Backbone interact. energy: -0.654
local terms energy: -224.395401
where:
bonds (distance) C4'-P energy: -37.979
bonds (distance) P-C4' energy: -48.072
flat angles C4'-P-C4' energy: -52.353
flat angles P-C4'-P energy: -22.408
tors. eta vs tors. theta energy: -63.583
Dist. restrs. and SS energy: 5.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -788.464244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.464244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.386672 (E_RNA)
where:
Base-Base interactions energy: -576.325
where: short stacking energy: -223.055
Base-Backbone interact. energy: -0.834
local terms energy: -212.227208
where:
bonds (distance) C4'-P energy: -45.196
bonds (distance) P-C4' energy: -43.484
flat angles C4'-P-C4' energy: -38.622
flat angles P-C4'-P energy: -29.090
tors. eta vs tors. theta energy: -55.835
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: 8, replica: 10
=====================================
Write number: 366
Temperature: 1.250000
Total energy: -794.564599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.564599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.551606 (E_RNA)
where:
Base-Base interactions energy: -581.778
where: short stacking energy: -233.792
Base-Backbone interact. energy: 2.860
local terms energy: -216.633916
where:
bonds (distance) C4'-P energy: -34.916
bonds (distance) P-C4' energy: -34.846
flat angles C4'-P-C4' energy: -49.817
flat angles P-C4'-P energy: -31.343
tors. eta vs tors. theta energy: -65.711
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: 9, replica: 1
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -727.366822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.366822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.820293 (E_RNA)
where:
Base-Base interactions energy: -551.250
where: short stacking energy: -207.927
Base-Backbone interact. energy: 1.014
local terms energy: -177.584812
where:
bonds (distance) C4'-P energy: -30.456
bonds (distance) P-C4' energy: -33.081
flat angles C4'-P-C4' energy: -34.920
flat angles P-C4'-P energy: -25.087
tors. eta vs tors. theta energy: -54.041
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: 10, replica: 8
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -704.269756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.269756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.369986 (E_RNA)
where:
Base-Base interactions energy: -496.861
where: short stacking energy: -198.886
Base-Backbone interact. energy: -0.700
local terms energy: -207.808361
where:
bonds (distance) C4'-P energy: -41.286
bonds (distance) P-C4' energy: -40.617
flat angles C4'-P-C4' energy: -37.233
flat angles P-C4'-P energy: -38.191
tors. eta vs tors. theta energy: -50.481
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -931.717458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.717458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.448661 (E_RNA)
where:
Base-Base interactions energy: -645.540
where: short stacking energy: -265.640
Base-Backbone interact. energy: 1.749
local terms energy: -288.657760
where:
bonds (distance) C4'-P energy: -52.965
bonds (distance) P-C4' energy: -53.069
flat angles C4'-P-C4' energy: -59.094
flat angles P-C4'-P energy: -43.140
tors. eta vs tors. theta energy: -80.390
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: 7
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -906.423901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.423901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.812919 (E_RNA)
where:
Base-Base interactions energy: -632.117
where: short stacking energy: -260.125
Base-Backbone interact. energy: -1.051
local terms energy: -273.645019
where:
bonds (distance) C4'-P energy: -43.947
bonds (distance) P-C4' energy: -58.989
flat angles C4'-P-C4' energy: -56.408
flat angles P-C4'-P energy: -40.722
tors. eta vs tors. theta energy: -73.578
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -886.527159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.527159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.676555 (E_RNA)
where:
Base-Base interactions energy: -615.570
where: short stacking energy: -265.900
Base-Backbone interact. energy: -0.661
local terms energy: -271.446159
where:
bonds (distance) C4'-P energy: -46.805
bonds (distance) P-C4' energy: -52.854
flat angles C4'-P-C4' energy: -53.598
flat angles P-C4'-P energy: -42.641
tors. eta vs tors. theta energy: -75.548
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: 4, replica: 5
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -874.403489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.403489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.963576 (E_RNA)
where:
Base-Base interactions energy: -616.017
where: short stacking energy: -262.262
Base-Backbone interact. energy: 0.735
local terms energy: -259.681539
where:
bonds (distance) C4'-P energy: -48.326
bonds (distance) P-C4' energy: -54.048
flat angles C4'-P-C4' energy: -54.080
flat angles P-C4'-P energy: -31.407
tors. eta vs tors. theta energy: -71.821
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: 5, replica: 9
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -860.022868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.022868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.709293 (E_RNA)
where:
Base-Base interactions energy: -606.055
where: short stacking energy: -255.168
Base-Backbone interact. energy: -1.461
local terms energy: -253.193391
where:
bonds (distance) C4'-P energy: -48.196
bonds (distance) P-C4' energy: -43.285
flat angles C4'-P-C4' energy: -57.150
flat angles P-C4'-P energy: -32.593
tors. eta vs tors. theta energy: -71.970
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: 367
Temperature: 1.150000
Total energy: -818.331354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.331354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.598846 (E_RNA)
where:
Base-Base interactions energy: -569.144
where: short stacking energy: -225.001
Base-Backbone interact. energy: -3.196
local terms energy: -256.257945
where:
bonds (distance) C4'-P energy: -46.261
bonds (distance) P-C4' energy: -55.590
flat angles C4'-P-C4' energy: -48.503
flat angles P-C4'-P energy: -37.958
tors. eta vs tors. theta energy: -67.946
Dist. restrs. and SS energy: 10.267 (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: 4
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -773.186854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.186854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.866723 (E_RNA)
where:
Base-Base interactions energy: -558.750
where: short stacking energy: -219.574
Base-Backbone interact. energy: 0.036
local terms energy: -215.152806
where:
bonds (distance) C4'-P energy: -41.458
bonds (distance) P-C4' energy: -46.289
flat angles C4'-P-C4' energy: -39.427
flat angles P-C4'-P energy: -33.687
tors. eta vs tors. theta energy: -54.292
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: 10
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -768.105878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.105878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.718325 (E_RNA)
where:
Base-Base interactions energy: -557.232
where: short stacking energy: -220.035
Base-Backbone interact. energy: -0.098
local terms energy: -212.389115
where:
bonds (distance) C4'-P energy: -35.515
bonds (distance) P-C4' energy: -30.991
flat angles C4'-P-C4' energy: -46.423
flat angles P-C4'-P energy: -35.161
tors. eta vs tors. theta energy: -64.300
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: 9, replica: 1
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -715.956196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.956196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.285419 (E_RNA)
where:
Base-Base interactions energy: -504.185
where: short stacking energy: -190.108
Base-Backbone interact. energy: -2.586
local terms energy: -210.514690
where:
bonds (distance) C4'-P energy: -44.289
bonds (distance) P-C4' energy: -28.793
flat angles C4'-P-C4' energy: -48.304
flat angles P-C4'-P energy: -35.361
tors. eta vs tors. theta energy: -53.767
Dist. restrs. and SS energy: 1.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -696.842935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.842935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.331278 (E_RNA)
where:
Base-Base interactions energy: -526.253
where: short stacking energy: -196.617
Base-Backbone interact. energy: -0.074
local terms energy: -172.003994
where:
bonds (distance) C4'-P energy: -38.589
bonds (distance) P-C4' energy: -27.905
flat angles C4'-P-C4' energy: -36.742
flat angles P-C4'-P energy: -27.875
tors. eta vs tors. theta energy: -40.894
Dist. restrs. and SS energy: 1.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -921.381834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.381834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.688295 (E_RNA)
where:
Base-Base interactions energy: -656.536
where: short stacking energy: -273.624
Base-Backbone interact. energy: -0.494
local terms energy: -264.658201
where:
bonds (distance) C4'-P energy: -48.803
bonds (distance) P-C4' energy: -49.819
flat angles C4'-P-C4' energy: -53.058
flat angles P-C4'-P energy: -39.183
tors. eta vs tors. theta energy: -73.796
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -892.515736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.515736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.642047 (E_RNA)
where:
Base-Base interactions energy: -618.550
where: short stacking energy: -260.457
Base-Backbone interact. energy: -0.496
local terms energy: -275.596236
where:
bonds (distance) C4'-P energy: -51.113
bonds (distance) P-C4' energy: -45.978
flat angles C4'-P-C4' energy: -60.301
flat angles P-C4'-P energy: -42.828
tors. eta vs tors. theta energy: -75.377
Dist. restrs. and SS energy: 2.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -867.952526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.952526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.364737 (E_RNA)
where:
Base-Base interactions energy: -605.448
where: short stacking energy: -258.331
Base-Backbone interact. energy: -0.470
local terms energy: -262.446330
where:
bonds (distance) C4'-P energy: -45.327
bonds (distance) P-C4' energy: -49.116
flat angles C4'-P-C4' energy: -53.895
flat angles P-C4'-P energy: -39.308
tors. eta vs tors. theta energy: -74.800
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -893.738170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.738170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.500651 (E_RNA)
where:
Base-Base interactions energy: -633.669
where: short stacking energy: -266.678
Base-Backbone interact. energy: 0.337
local terms energy: -262.169307
where:
bonds (distance) C4'-P energy: -39.694
bonds (distance) P-C4' energy: -50.843
flat angles C4'-P-C4' energy: -54.483
flat angles P-C4'-P energy: -39.946
tors. eta vs tors. theta energy: -77.202
Dist. restrs. and SS energy: 1.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -832.800192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.800192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.076833 (E_RNA)
where:
Base-Base interactions energy: -589.916
where: short stacking energy: -240.593
Base-Backbone interact. energy: -1.158
local terms energy: -250.002249
where:
bonds (distance) C4'-P energy: -45.174
bonds (distance) P-C4' energy: -52.239
flat angles C4'-P-C4' energy: -43.576
flat angles P-C4'-P energy: -36.424
tors. eta vs tors. theta energy: -72.588
Dist. restrs. and SS energy: 8.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -834.043162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.043162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.073798 (E_RNA)
where:
Base-Base interactions energy: -577.502
where: short stacking energy: -250.233
Base-Backbone interact. energy: -0.202
local terms energy: -257.369356
where:
bonds (distance) C4'-P energy: -44.388
bonds (distance) P-C4' energy: -48.306
flat angles C4'-P-C4' energy: -52.566
flat angles P-C4'-P energy: -39.754
tors. eta vs tors. theta energy: -72.355
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: 10
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -790.560307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.560307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.818853 (E_RNA)
where:
Base-Base interactions energy: -554.489
where: short stacking energy: -224.779
Base-Backbone interact. energy: -0.806
local terms energy: -236.524261
where:
bonds (distance) C4'-P energy: -49.273
bonds (distance) P-C4' energy: -39.537
flat angles C4'-P-C4' energy: -55.945
flat angles P-C4'-P energy: -30.670
tors. eta vs tors. theta energy: -61.098
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: 8, replica: 4
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -755.056845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.056845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.357980 (E_RNA)
where:
Base-Base interactions energy: -547.236
where: short stacking energy: -220.530
Base-Backbone interact. energy: -1.239
local terms energy: -207.882937
where:
bonds (distance) C4'-P energy: -46.235
bonds (distance) P-C4' energy: -30.297
flat angles C4'-P-C4' energy: -47.785
flat angles P-C4'-P energy: -27.150
tors. eta vs tors. theta energy: -56.416
Dist. restrs. and SS energy: 1.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -743.625348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.625348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.482317 (E_RNA)
where:
Base-Base interactions energy: -517.328
where: short stacking energy: -214.018
Base-Backbone interact. energy: -0.759
local terms energy: -226.395582
where:
bonds (distance) C4'-P energy: -36.118
bonds (distance) P-C4' energy: -45.338
flat angles C4'-P-C4' energy: -47.951
flat angles P-C4'-P energy: -33.158
tors. eta vs tors. theta energy: -63.830
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: 10, replica: 8
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -690.878872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.878872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.075580 (E_RNA)
where:
Base-Base interactions energy: -493.698
where: short stacking energy: -196.801
Base-Backbone interact. energy: -1.983
local terms energy: -196.393985
where:
bonds (distance) C4'-P energy: -41.248
bonds (distance) P-C4' energy: -41.802
flat angles C4'-P-C4' energy: -32.373
flat angles P-C4'-P energy: -28.424
tors. eta vs tors. theta energy: -52.547
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: 1, replica: 7
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -927.577230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.577230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.963992 (E_RNA)
where:
Base-Base interactions energy: -651.767
where: short stacking energy: -267.212
Base-Backbone interact. energy: -0.654
local terms energy: -275.543123
where:
bonds (distance) C4'-P energy: -44.688
bonds (distance) P-C4' energy: -53.881
flat angles C4'-P-C4' energy: -58.584
flat angles P-C4'-P energy: -43.929
tors. eta vs tors. theta energy: -74.461
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -915.895057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.895057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.140533 (E_RNA)
where:
Base-Base interactions energy: -638.770
where: short stacking energy: -271.393
Base-Backbone interact. energy: -0.588
local terms energy: -277.782432
where:
bonds (distance) C4'-P energy: -50.844
bonds (distance) P-C4' energy: -57.856
flat angles C4'-P-C4' energy: -54.254
flat angles P-C4'-P energy: -36.174
tors. eta vs tors. theta energy: -78.655
Dist. restrs. and SS energy: 1.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -883.726899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.726899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.906743 (E_RNA)
where:
Base-Base interactions energy: -624.355
where: short stacking energy: -263.519
Base-Backbone interact. energy: 0.694
local terms energy: -260.245498
where:
bonds (distance) C4'-P energy: -44.932
bonds (distance) P-C4' energy: -46.595
flat angles C4'-P-C4' energy: -58.212
flat angles P-C4'-P energy: -36.615
tors. eta vs tors. theta energy: -73.892
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: 4, replica: 6
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -872.088669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.088669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.290758 (E_RNA)
where:
Base-Base interactions energy: -615.148
where: short stacking energy: -255.295
Base-Backbone interact. energy: -1.037
local terms energy: -258.105680
where:
bonds (distance) C4'-P energy: -45.542
bonds (distance) P-C4' energy: -46.129
flat angles C4'-P-C4' energy: -58.094
flat angles P-C4'-P energy: -40.243
tors. eta vs tors. theta energy: -68.098
Dist. restrs. and SS energy: 2.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -859.699183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.699183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.990562 (E_RNA)
where:
Base-Base interactions energy: -599.669
where: short stacking energy: -248.695
Base-Backbone interact. energy: -0.484
local terms energy: -265.838241
where:
bonds (distance) C4'-P energy: -49.227
bonds (distance) P-C4' energy: -51.355
flat angles C4'-P-C4' energy: -54.553
flat angles P-C4'-P energy: -35.782
tors. eta vs tors. theta energy: -74.922
Dist. restrs. and SS energy: 6.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -816.740923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.740923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.276262 (E_RNA)
where:
Base-Base interactions energy: -582.277
where: short stacking energy: -228.659
Base-Backbone interact. energy: -0.995
local terms energy: -234.003910
where:
bonds (distance) C4'-P energy: -41.266
bonds (distance) P-C4' energy: -32.395
flat angles C4'-P-C4' energy: -58.252
flat angles P-C4'-P energy: -35.733
tors. eta vs tors. theta energy: -66.358
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: 7, replica: 10
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -767.423644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.423644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.148989 (E_RNA)
where:
Base-Base interactions energy: -515.605
where: short stacking energy: -200.187
Base-Backbone interact. energy: -0.140
local terms energy: -255.404025
where:
bonds (distance) C4'-P energy: -49.118
bonds (distance) P-C4' energy: -55.988
flat angles C4'-P-C4' energy: -54.901
flat angles P-C4'-P energy: -41.067
tors. eta vs tors. theta energy: -54.331
Dist. restrs. and SS energy: 3.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -773.821820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.821820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.356744 (E_RNA)
where:
Base-Base interactions energy: -550.638
where: short stacking energy: -206.777
Base-Backbone interact. energy: -1.393
local terms energy: -222.326332
where:
bonds (distance) C4'-P energy: -39.255
bonds (distance) P-C4' energy: -32.724
flat angles C4'-P-C4' energy: -56.035
flat angles P-C4'-P energy: -33.981
tors. eta vs tors. theta energy: -60.331
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: 9, replica: 1
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -769.151765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.151765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.661192 (E_RNA)
where:
Base-Base interactions energy: -540.570
where: short stacking energy: -235.028
Base-Backbone interact. energy: -0.278
local terms energy: -228.812645
where:
bonds (distance) C4'-P energy: -39.722
bonds (distance) P-C4' energy: -43.568
flat angles C4'-P-C4' energy: -50.150
flat angles P-C4'-P energy: -33.165
tors. eta vs tors. theta energy: -62.208
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: 10, replica: 8
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -660.905026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.905026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.061657 (E_RNA)
where:
Base-Base interactions energy: -478.451
where: short stacking energy: -187.391
Base-Backbone interact. energy: 0.078
local terms energy: -185.689253
where:
bonds (distance) C4'-P energy: -33.099
bonds (distance) P-C4' energy: -37.789
flat angles C4'-P-C4' energy: -48.491
flat angles P-C4'-P energy: -21.374
tors. eta vs tors. theta energy: -44.936
Dist. restrs. and SS energy: 3.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -922.255897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.255897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.635518 (E_RNA)
where:
Base-Base interactions energy: -645.383
where: short stacking energy: -284.358
Base-Backbone interact. energy: 0.006
local terms energy: -277.258571
where:
bonds (distance) C4'-P energy: -55.307
bonds (distance) P-C4' energy: -54.234
flat angles C4'-P-C4' energy: -54.592
flat angles P-C4'-P energy: -36.474
tors. eta vs tors. theta energy: -76.651
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: 3
=====================================
Write number: 370
Temperature: 0.950000
Total energy: -907.661207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.661207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.226018 (E_RNA)
where:
Base-Base interactions energy: -634.667
where: short stacking energy: -274.518
Base-Backbone interact. energy: 1.255
local terms energy: -274.814686
where:
bonds (distance) C4'-P energy: -49.554
bonds (distance) P-C4' energy: -52.237
flat angles C4'-P-C4' energy: -60.115
flat angles P-C4'-P energy: -34.203
tors. eta vs tors. theta energy: -78.705
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: 3, replica: 6
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -885.274719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.274719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.372784 (E_RNA)
where:
Base-Base interactions energy: -610.060
where: short stacking energy: -260.239
Base-Backbone interact. energy: -1.492
local terms energy: -274.820463
where:
bonds (distance) C4'-P energy: -49.464
bonds (distance) P-C4' energy: -51.373
flat angles C4'-P-C4' energy: -60.510
flat angles P-C4'-P energy: -36.751
tors. eta vs tors. theta energy: -76.722
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: 4, replica: 5
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -865.878859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.878859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.153244 (E_RNA)
where:
Base-Base interactions energy: -616.346
where: short stacking energy: -262.585
Base-Backbone interact. energy: -0.285
local terms energy: -249.522959
where:
bonds (distance) C4'-P energy: -53.152
bonds (distance) P-C4' energy: -45.753
flat angles C4'-P-C4' energy: -50.476
flat angles P-C4'-P energy: -26.211
tors. eta vs tors. theta energy: -73.931
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -860.857266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.857266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.610625 (E_RNA)
where:
Base-Base interactions energy: -606.633
where: short stacking energy: -264.946
Base-Backbone interact. energy: -0.856
local terms energy: -254.121069
where:
bonds (distance) C4'-P energy: -45.683
bonds (distance) P-C4' energy: -40.679
flat angles C4'-P-C4' energy: -58.033
flat angles P-C4'-P energy: -34.523
tors. eta vs tors. theta energy: -75.205
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: 6, replica: 9
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -812.061972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.061972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.523513 (E_RNA)
where:
Base-Base interactions energy: -576.304
where: short stacking energy: -230.051
Base-Backbone interact. energy: 1.216
local terms energy: -237.435107
where:
bonds (distance) C4'-P energy: -38.880
bonds (distance) P-C4' energy: -48.515
flat angles C4'-P-C4' energy: -43.735
flat angles P-C4'-P energy: -33.505
tors. eta vs tors. theta energy: -72.801
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: 7, replica: 4
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -821.664208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.664208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.228117 (E_RNA)
where:
Base-Base interactions energy: -577.509
where: short stacking energy: -236.840
Base-Backbone interact. energy: -0.357
local terms energy: -244.362044
where:
bonds (distance) C4'-P energy: -41.426
bonds (distance) P-C4' energy: -47.974
flat angles C4'-P-C4' energy: -50.369
flat angles P-C4'-P energy: -38.110
tors. eta vs tors. theta energy: -66.483
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: 8, replica: 10
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -797.268085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.268085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.454442 (E_RNA)
where:
Base-Base interactions energy: -561.302
where: short stacking energy: -222.846
Base-Backbone interact. energy: 1.081
local terms energy: -238.233368
where:
bonds (distance) C4'-P energy: -42.747
bonds (distance) P-C4' energy: -51.754
flat angles C4'-P-C4' energy: -53.341
flat angles P-C4'-P energy: -21.515
tors. eta vs tors. theta energy: -68.876
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -728.059807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.059807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.770577 (E_RNA)
where:
Base-Base interactions energy: -522.256
where: short stacking energy: -198.040
Base-Backbone interact. energy: -0.905
local terms energy: -208.609481
where:
bonds (distance) C4'-P energy: -39.901
bonds (distance) P-C4' energy: -42.453
flat angles C4'-P-C4' energy: -41.883
flat angles P-C4'-P energy: -27.088
tors. eta vs tors. theta energy: -57.285
Dist. restrs. and SS energy: 3.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -701.477600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.477600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.384735 (E_RNA)
where:
Base-Base interactions energy: -516.391
where: short stacking energy: -192.990
Base-Backbone interact. energy: -0.144
local terms energy: -186.850401
where:
bonds (distance) C4'-P energy: -34.081
bonds (distance) P-C4' energy: -41.604
flat angles C4'-P-C4' energy: -36.456
flat angles P-C4'-P energy: -33.099
tors. eta vs tors. theta energy: -41.610
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: 7
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -920.763776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.763776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.344297 (E_RNA)
where:
Base-Base interactions energy: -657.972
where: short stacking energy: -276.519
Base-Backbone interact. energy: 0.672
local terms energy: -264.044337
where:
bonds (distance) C4'-P energy: -45.182
bonds (distance) P-C4' energy: -45.930
flat angles C4'-P-C4' energy: -58.758
flat angles P-C4'-P energy: -37.070
tors. eta vs tors. theta energy: -77.104
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -918.859858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.859858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.221843 (E_RNA)
where:
Base-Base interactions energy: -640.438
where: short stacking energy: -271.718
Base-Backbone interact. energy: -1.581
local terms energy: -277.202876
where:
bonds (distance) C4'-P energy: -56.304
bonds (distance) P-C4' energy: -52.052
flat angles C4'-P-C4' energy: -58.239
flat angles P-C4'-P energy: -34.442
tors. eta vs tors. theta energy: -76.166
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -895.460759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.460759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.349416 (E_RNA)
where:
Base-Base interactions energy: -617.510
where: short stacking energy: -260.006
Base-Backbone interact. energy: -0.273
local terms energy: -278.566569
where:
bonds (distance) C4'-P energy: -47.240
bonds (distance) P-C4' energy: -53.069
flat angles C4'-P-C4' energy: -61.841
flat angles P-C4'-P energy: -37.375
tors. eta vs tors. theta energy: -79.042
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: 4, replica: 2
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -891.860468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.860468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.142513 (E_RNA)
where:
Base-Base interactions energy: -630.565
where: short stacking energy: -246.167
Base-Backbone interact. energy: -0.295
local terms energy: -261.283146
where:
bonds (distance) C4'-P energy: -47.408
bonds (distance) P-C4' energy: -46.719
flat angles C4'-P-C4' energy: -53.951
flat angles P-C4'-P energy: -34.892
tors. eta vs tors. theta energy: -78.313
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -842.569316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.569316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.511283 (E_RNA)
where:
Base-Base interactions energy: -588.301
where: short stacking energy: -250.481
Base-Backbone interact. energy: -0.689
local terms energy: -254.521682
where:
bonds (distance) C4'-P energy: -45.967
bonds (distance) P-C4' energy: -47.742
flat angles C4'-P-C4' energy: -55.866
flat angles P-C4'-P energy: -34.694
tors. eta vs tors. theta energy: -70.252
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: 6, replica: 4
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -852.770438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.770438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.900432 (E_RNA)
where:
Base-Base interactions energy: -604.495
where: short stacking energy: -255.082
Base-Backbone interact. energy: -0.534
local terms energy: -249.870643
where:
bonds (distance) C4'-P energy: -40.086
bonds (distance) P-C4' energy: -53.479
flat angles C4'-P-C4' energy: -54.896
flat angles P-C4'-P energy: -32.032
tors. eta vs tors. theta energy: -69.379
Dist. restrs. and SS energy: 2.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -786.760617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.760617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.604247 (E_RNA)
where:
Base-Base interactions energy: -550.820
where: short stacking energy: -220.582
Base-Backbone interact. energy: -2.087
local terms energy: -235.696730
where:
bonds (distance) C4'-P energy: -51.515
bonds (distance) P-C4' energy: -31.043
flat angles C4'-P-C4' energy: -57.534
flat angles P-C4'-P energy: -36.121
tors. eta vs tors. theta energy: -59.483
Dist. restrs. and SS energy: 1.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -780.864370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.864370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.682390 (E_RNA)
where:
Base-Base interactions energy: -540.003
where: short stacking energy: -226.331
Base-Backbone interact. energy: 0.958
local terms energy: -242.638204
where:
bonds (distance) C4'-P energy: -49.701
bonds (distance) P-C4' energy: -48.346
flat angles C4'-P-C4' energy: -55.317
flat angles P-C4'-P energy: -31.032
tors. eta vs tors. theta energy: -58.242
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -726.010815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.010815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.483694 (E_RNA)
where:
Base-Base interactions energy: -530.288
where: short stacking energy: -211.934
Base-Backbone interact. energy: -1.163
local terms energy: -196.031816
where:
bonds (distance) C4'-P energy: -24.251
bonds (distance) P-C4' energy: -46.294
flat angles C4'-P-C4' energy: -35.208
flat angles P-C4'-P energy: -32.292
tors. eta vs tors. theta energy: -57.987
Dist. restrs. and SS energy: 1.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -699.522690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.522690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.971232 (E_RNA)
where:
Base-Base interactions energy: -484.383
where: short stacking energy: -201.900
Base-Backbone interact. energy: 1.928
local terms energy: -220.516286
where:
bonds (distance) C4'-P energy: -41.524
bonds (distance) P-C4' energy: -38.405
flat angles C4'-P-C4' energy: -51.203
flat angles P-C4'-P energy: -32.567
tors. eta vs tors. theta energy: -56.818
Dist. restrs. and SS energy: 3.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -937.307032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.307032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.277395 (E_RNA)
where:
Base-Base interactions energy: -650.276
where: short stacking energy: -266.734
Base-Backbone interact. energy: -0.894
local terms energy: -287.108021
where:
bonds (distance) C4'-P energy: -44.274
bonds (distance) P-C4' energy: -56.716
flat angles C4'-P-C4' energy: -59.458
flat angles P-C4'-P energy: -47.353
tors. eta vs tors. theta energy: -79.307
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: 7
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -910.862085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.862085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.281452 (E_RNA)
where:
Base-Base interactions energy: -628.835
where: short stacking energy: -259.917
Base-Backbone interact. energy: -0.562
local terms energy: -281.884731
where:
bonds (distance) C4'-P energy: -52.383
bonds (distance) P-C4' energy: -53.439
flat angles C4'-P-C4' energy: -56.206
flat angles P-C4'-P energy: -40.790
tors. eta vs tors. theta energy: -79.067
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -911.729932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.729932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.353710 (E_RNA)
where:
Base-Base interactions energy: -643.868
where: short stacking energy: -263.789
Base-Backbone interact. energy: -0.470
local terms energy: -268.015956
where:
bonds (distance) C4'-P energy: -55.777
bonds (distance) P-C4' energy: -52.513
flat angles C4'-P-C4' energy: -59.235
flat angles P-C4'-P energy: -19.598
tors. eta vs tors. theta energy: -80.893
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: 4, replica: 3
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -875.877704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.877704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.579338 (E_RNA)
where:
Base-Base interactions energy: -616.901
where: short stacking energy: -246.906
Base-Backbone interact. energy: -0.030
local terms energy: -259.648197
where:
bonds (distance) C4'-P energy: -46.825
bonds (distance) P-C4' energy: -40.200
flat angles C4'-P-C4' energy: -59.751
flat angles P-C4'-P energy: -30.902
tors. eta vs tors. theta energy: -81.970
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: 4
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -845.634679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.634679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.546304 (E_RNA)
where:
Base-Base interactions energy: -592.080
where: short stacking energy: -240.945
Base-Backbone interact. energy: -0.764
local terms energy: -253.702167
where:
bonds (distance) C4'-P energy: -45.257
bonds (distance) P-C4' energy: -53.498
flat angles C4'-P-C4' energy: -51.454
flat angles P-C4'-P energy: -35.430
tors. eta vs tors. theta energy: -68.063
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: 6, replica: 5
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -818.583678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.583678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.392917 (E_RNA)
where:
Base-Base interactions energy: -582.973
where: short stacking energy: -229.145
Base-Backbone interact. energy: 2.809
local terms energy: -239.228513
where:
bonds (distance) C4'-P energy: -42.882
bonds (distance) P-C4' energy: -50.332
flat angles C4'-P-C4' energy: -53.736
flat angles P-C4'-P energy: -27.505
tors. eta vs tors. theta energy: -64.773
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -817.256535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.256535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.740542 (E_RNA)
where:
Base-Base interactions energy: -603.205
where: short stacking energy: -252.442
Base-Backbone interact. energy: -0.430
local terms energy: -214.106062
where:
bonds (distance) C4'-P energy: -35.840
bonds (distance) P-C4' energy: -40.939
flat angles C4'-P-C4' energy: -48.870
flat angles P-C4'-P energy: -24.021
tors. eta vs tors. theta energy: -64.437
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: 8, replica: 9
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -771.956851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.956851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.920414 (E_RNA)
where:
Base-Base interactions energy: -547.886
where: short stacking energy: -214.763
Base-Backbone interact. energy: -0.826
local terms energy: -225.208227
where:
bonds (distance) C4'-P energy: -35.338
bonds (distance) P-C4' energy: -36.779
flat angles C4'-P-C4' energy: -48.066
flat angles P-C4'-P energy: -42.814
tors. eta vs tors. theta energy: -62.211
Dist. restrs. and SS energy: 1.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -717.657654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.657654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.404445 (E_RNA)
where:
Base-Base interactions energy: -517.094
where: short stacking energy: -193.510
Base-Backbone interact. energy: -1.062
local terms energy: -200.249137
where:
bonds (distance) C4'-P energy: -39.891
bonds (distance) P-C4' energy: -47.014
flat angles C4'-P-C4' energy: -33.261
flat angles P-C4'-P energy: -35.955
tors. eta vs tors. theta energy: -44.128
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: 10, replica: 8
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -673.544712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.544712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.705705 (E_RNA)
where:
Base-Base interactions energy: -495.119
where: short stacking energy: -201.764
Base-Backbone interact. energy: -0.787
local terms energy: -178.799916
where:
bonds (distance) C4'-P energy: -44.779
bonds (distance) P-C4' energy: -30.423
flat angles C4'-P-C4' energy: -27.999
flat angles P-C4'-P energy: -21.823
tors. eta vs tors. theta energy: -53.777
Dist. restrs. and SS energy: 1.161 (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: 6
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -945.525593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.525593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.753182 (E_RNA)
where:
Base-Base interactions energy: -666.859
where: short stacking energy: -263.298
Base-Backbone interact. energy: -2.816
local terms energy: -276.078206
where:
bonds (distance) C4'-P energy: -47.672
bonds (distance) P-C4' energy: -56.393
flat angles C4'-P-C4' energy: -58.267
flat angles P-C4'-P energy: -41.378
tors. eta vs tors. theta energy: -72.369
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -924.887418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.887418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.460589 (E_RNA)
where:
Base-Base interactions energy: -641.207
where: short stacking energy: -268.510
Base-Backbone interact. energy: -0.564
local terms energy: -283.690044
where:
bonds (distance) C4'-P energy: -53.386
bonds (distance) P-C4' energy: -52.948
flat angles C4'-P-C4' energy: -55.472
flat angles P-C4'-P energy: -42.577
tors. eta vs tors. theta energy: -79.307
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -916.102532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.102532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.887849 (E_RNA)
where:
Base-Base interactions energy: -645.944
where: short stacking energy: -263.133
Base-Backbone interact. energy: -0.228
local terms energy: -270.715935
where:
bonds (distance) C4'-P energy: -37.588
bonds (distance) P-C4' energy: -51.231
flat angles C4'-P-C4' energy: -61.664
flat angles P-C4'-P energy: -37.800
tors. eta vs tors. theta energy: -82.433
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: 4, replica: 4
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -860.806553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.806553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.665590 (E_RNA)
where:
Base-Base interactions energy: -613.582
where: short stacking energy: -248.876
Base-Backbone interact. energy: 1.904
local terms energy: -249.986933
where:
bonds (distance) C4'-P energy: -45.803
bonds (distance) P-C4' energy: -53.987
flat angles C4'-P-C4' energy: -51.854
flat angles P-C4'-P energy: -30.465
tors. eta vs tors. theta energy: -67.878
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: 3
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -856.765989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.765989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.721843 (E_RNA)
where:
Base-Base interactions energy: -597.894
where: short stacking energy: -247.457
Base-Backbone interact. energy: -0.227
local terms energy: -259.601613
where:
bonds (distance) C4'-P energy: -54.106
bonds (distance) P-C4' energy: -44.654
flat angles C4'-P-C4' energy: -49.094
flat angles P-C4'-P energy: -41.671
tors. eta vs tors. theta energy: -70.076
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: 10
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -817.874882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.874882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.801288 (E_RNA)
where:
Base-Base interactions energy: -582.778
where: short stacking energy: -228.712
Base-Backbone interact. energy: -2.199
local terms energy: -233.824739
where:
bonds (distance) C4'-P energy: -43.438
bonds (distance) P-C4' energy: -41.886
flat angles C4'-P-C4' energy: -49.917
flat angles P-C4'-P energy: -37.427
tors. eta vs tors. theta energy: -61.157
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: 5
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -780.807683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.807683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.174056 (E_RNA)
where:
Base-Base interactions energy: -566.853
where: short stacking energy: -223.692
Base-Backbone interact. energy: 0.329
local terms energy: -215.649714
where:
bonds (distance) C4'-P energy: -42.130
bonds (distance) P-C4' energy: -37.220
flat angles C4'-P-C4' energy: -51.278
flat angles P-C4'-P energy: -27.821
tors. eta vs tors. theta energy: -57.201
Dist. restrs. and SS energy: 1.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -763.254981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.254981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.612280 (E_RNA)
where:
Base-Base interactions energy: -535.985
where: short stacking energy: -211.800
Base-Backbone interact. energy: 0.723
local terms energy: -229.350560
where:
bonds (distance) C4'-P energy: -41.410
bonds (distance) P-C4' energy: -45.849
flat angles C4'-P-C4' energy: -53.051
flat angles P-C4'-P energy: -36.279
tors. eta vs tors. theta energy: -52.762
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: 9, replica: 9
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -752.186984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.186984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.709636 (E_RNA)
where:
Base-Base interactions energy: -546.800
where: short stacking energy: -206.164
Base-Backbone interact. energy: -0.791
local terms energy: -207.119584
where:
bonds (distance) C4'-P energy: -28.727
bonds (distance) P-C4' energy: -36.138
flat angles C4'-P-C4' energy: -47.847
flat angles P-C4'-P energy: -30.328
tors. eta vs tors. theta energy: -64.079
Dist. restrs. and SS energy: 2.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -647.923202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.923202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.418614 (E_RNA)
where:
Base-Base interactions energy: -464.731
where: short stacking energy: -184.512
Base-Backbone interact. energy: -1.006
local terms energy: -184.681252
where:
bonds (distance) C4'-P energy: -38.114
bonds (distance) P-C4' energy: -48.043
flat angles C4'-P-C4' energy: -40.960
flat angles P-C4'-P energy: -21.499
tors. eta vs tors. theta energy: -36.066
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: 1, replica: 6
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -938.679600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.679600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.435817 (E_RNA)
where:
Base-Base interactions energy: -662.806
where: short stacking energy: -271.487
Base-Backbone interact. energy: -0.739
local terms energy: -275.890844
where:
bonds (distance) C4'-P energy: -49.713
bonds (distance) P-C4' energy: -46.916
flat angles C4'-P-C4' energy: -62.011
flat angles P-C4'-P energy: -42.024
tors. eta vs tors. theta energy: -75.227
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: 2, replica: 7
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -910.091510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.091510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.918735 (E_RNA)
where:
Base-Base interactions energy: -623.026
where: short stacking energy: -268.796
Base-Backbone interact. energy: -1.630
local terms energy: -286.262715
where:
bonds (distance) C4'-P energy: -48.166
bonds (distance) P-C4' energy: -60.577
flat angles C4'-P-C4' energy: -54.482
flat angles P-C4'-P energy: -42.680
tors. eta vs tors. theta energy: -80.358
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: 2
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -901.543395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.543395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.313840 (E_RNA)
where:
Base-Base interactions energy: -630.985
where: short stacking energy: -275.662
Base-Backbone interact. energy: 0.475
local terms energy: -271.803884
where:
bonds (distance) C4'-P energy: -46.895
bonds (distance) P-C4' energy: -48.405
flat angles C4'-P-C4' energy: -58.124
flat angles P-C4'-P energy: -36.389
tors. eta vs tors. theta energy: -81.992
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: 4, replica: 4
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -860.979017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.979017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.297281 (E_RNA)
where:
Base-Base interactions energy: -607.036
where: short stacking energy: -245.174
Base-Backbone interact. energy: -1.098
local terms energy: -253.162410
where:
bonds (distance) C4'-P energy: -52.331
bonds (distance) P-C4' energy: -43.917
flat angles C4'-P-C4' energy: -46.990
flat angles P-C4'-P energy: -38.331
tors. eta vs tors. theta energy: -71.594
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -848.014253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.014253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.003422 (E_RNA)
where:
Base-Base interactions energy: -604.955
where: short stacking energy: -242.648
Base-Backbone interact. energy: 1.934
local terms energy: -245.982631
where:
bonds (distance) C4'-P energy: -44.924
bonds (distance) P-C4' energy: -48.180
flat angles C4'-P-C4' energy: -51.059
flat angles P-C4'-P energy: -31.726
tors. eta vs tors. theta energy: -70.093
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: 10
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -800.251569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.251569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.501160 (E_RNA)
where:
Base-Base interactions energy: -568.072
where: short stacking energy: -233.263
Base-Backbone interact. energy: -0.046
local terms energy: -232.383130
where:
bonds (distance) C4'-P energy: -45.640
bonds (distance) P-C4' energy: -44.255
flat angles C4'-P-C4' energy: -46.576
flat angles P-C4'-P energy: -32.785
tors. eta vs tors. theta energy: -63.127
Dist. restrs. and SS energy: 0.250 (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: 1
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -785.396965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.396965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.991161 (E_RNA)
where:
Base-Base interactions energy: -576.103
where: short stacking energy: -210.623
Base-Backbone interact. energy: -0.943
local terms energy: -208.944629
where:
bonds (distance) C4'-P energy: -38.388
bonds (distance) P-C4' energy: -32.340
flat angles C4'-P-C4' energy: -49.004
flat angles P-C4'-P energy: -33.823
tors. eta vs tors. theta energy: -55.389
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -748.275253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.275253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.152116 (E_RNA)
where:
Base-Base interactions energy: -529.184
where: short stacking energy: -217.084
Base-Backbone interact. energy: -1.389
local terms energy: -218.579174
where:
bonds (distance) C4'-P energy: -45.637
bonds (distance) P-C4' energy: -39.660
flat angles C4'-P-C4' energy: -50.284
flat angles P-C4'-P energy: -28.683
tors. eta vs tors. theta energy: -54.314
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: 9, replica: 9
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -704.825271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.825271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.256745 (E_RNA)
where:
Base-Base interactions energy: -517.387
where: short stacking energy: -220.261
Base-Backbone interact. energy: 0.130
local terms energy: -195.999700
where:
bonds (distance) C4'-P energy: -26.138
bonds (distance) P-C4' energy: -32.545
flat angles C4'-P-C4' energy: -46.503
flat angles P-C4'-P energy: -31.651
tors. eta vs tors. theta energy: -59.162
Dist. restrs. and SS energy: 8.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -659.995514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.995514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.654624 (E_RNA)
where:
Base-Base interactions energy: -473.377
where: short stacking energy: -175.590
Base-Backbone interact. energy: -0.411
local terms energy: -186.865987
where:
bonds (distance) C4'-P energy: -33.467
bonds (distance) P-C4' energy: -46.854
flat angles C4'-P-C4' energy: -36.580
flat angles P-C4'-P energy: -26.089
tors. eta vs tors. theta energy: -43.876
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -927.420186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.420186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.220937 (E_RNA)
where:
Base-Base interactions energy: -643.304
where: short stacking energy: -282.859
Base-Backbone interact. energy: -0.232
local terms energy: -284.684153
where:
bonds (distance) C4'-P energy: -51.668
bonds (distance) P-C4' energy: -56.594
flat angles C4'-P-C4' energy: -58.462
flat angles P-C4'-P energy: -33.758
tors. eta vs tors. theta energy: -84.203
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: 2, replica: 7
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -915.898263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.898263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.263881 (E_RNA)
where:
Base-Base interactions energy: -635.756
where: short stacking energy: -266.488
Base-Backbone interact. energy: -1.085
local terms energy: -279.423516
where:
bonds (distance) C4'-P energy: -54.499
bonds (distance) P-C4' energy: -53.938
flat angles C4'-P-C4' energy: -52.086
flat angles P-C4'-P energy: -43.859
tors. eta vs tors. theta energy: -75.042
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -913.802791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.802791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.514398 (E_RNA)
where:
Base-Base interactions energy: -644.511
where: short stacking energy: -274.271
Base-Backbone interact. energy: -0.083
local terms energy: -269.921086
where:
bonds (distance) C4'-P energy: -50.562
bonds (distance) P-C4' energy: -49.763
flat angles C4'-P-C4' energy: -54.220
flat angles P-C4'-P energy: -34.629
tors. eta vs tors. theta energy: -80.747
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: 4
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -877.439939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.439939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.982913 (E_RNA)
where:
Base-Base interactions energy: -619.665
where: short stacking energy: -257.571
Base-Backbone interact. energy: 0.818
local terms energy: -259.136003
where:
bonds (distance) C4'-P energy: -48.833
bonds (distance) P-C4' energy: -49.116
flat angles C4'-P-C4' energy: -51.601
flat angles P-C4'-P energy: -32.161
tors. eta vs tors. theta energy: -77.424
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -819.099832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.099832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.005583 (E_RNA)
where:
Base-Base interactions energy: -590.338
where: short stacking energy: -239.031
Base-Backbone interact. energy: 3.082
local terms energy: -232.749652
where:
bonds (distance) C4'-P energy: -51.346
bonds (distance) P-C4' energy: -45.329
flat angles C4'-P-C4' energy: -48.590
flat angles P-C4'-P energy: -24.318
tors. eta vs tors. theta energy: -63.166
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: 10
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -818.887486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.887486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.310281 (E_RNA)
where:
Base-Base interactions energy: -564.129
where: short stacking energy: -236.056
Base-Backbone interact. energy: -0.319
local terms energy: -254.862946
where:
bonds (distance) C4'-P energy: -40.802
bonds (distance) P-C4' energy: -51.074
flat angles C4'-P-C4' energy: -57.271
flat angles P-C4'-P energy: -36.618
tors. eta vs tors. theta energy: -69.098
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -774.024819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.024819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.862966 (E_RNA)
where:
Base-Base interactions energy: -547.933
where: short stacking energy: -219.562
Base-Backbone interact. energy: 1.928
local terms energy: -228.857746
where:
bonds (distance) C4'-P energy: -39.537
bonds (distance) P-C4' energy: -48.898
flat angles C4'-P-C4' energy: -46.919
flat angles P-C4'-P energy: -32.579
tors. eta vs tors. theta energy: -60.924
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: 8, replica: 9
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -703.405760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.405760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.977439 (E_RNA)
where:
Base-Base interactions energy: -518.567
where: short stacking energy: -205.975
Base-Backbone interact. energy: -1.351
local terms energy: -188.059159
where:
bonds (distance) C4'-P energy: -37.120
bonds (distance) P-C4' energy: -42.240
flat angles C4'-P-C4' energy: -44.060
flat angles P-C4'-P energy: -18.745
tors. eta vs tors. theta energy: -45.894
Dist. restrs. and SS energy: 4.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -717.478105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.478105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.512168 (E_RNA)
where:
Base-Base interactions energy: -493.168
where: short stacking energy: -199.935
Base-Backbone interact. energy: 0.534
local terms energy: -228.877964
where:
bonds (distance) C4'-P energy: -41.406
bonds (distance) P-C4' energy: -47.541
flat angles C4'-P-C4' energy: -49.478
flat angles P-C4'-P energy: -39.983
tors. eta vs tors. theta energy: -50.471
Dist. restrs. and SS energy: 4.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -680.558918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.558918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.694613 (E_RNA)
where:
Base-Base interactions energy: -477.563
where: short stacking energy: -185.714
Base-Backbone interact. energy: -1.389
local terms energy: -202.742387
where:
bonds (distance) C4'-P energy: -41.287
bonds (distance) P-C4' energy: -38.454
flat angles C4'-P-C4' energy: -50.459
flat angles P-C4'-P energy: -29.793
tors. eta vs tors. theta energy: -42.749
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: 1, replica: 6
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -919.369335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.369335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.581941 (E_RNA)
where:
Base-Base interactions energy: -637.114
where: short stacking energy: -278.650
Base-Backbone interact. energy: -0.293
local terms energy: -282.175113
where:
bonds (distance) C4'-P energy: -46.718
bonds (distance) P-C4' energy: -53.805
flat angles C4'-P-C4' energy: -59.332
flat angles P-C4'-P energy: -41.747
tors. eta vs tors. theta energy: -80.573
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -932.885340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.885340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.363891 (E_RNA)
where:
Base-Base interactions energy: -653.726
where: short stacking energy: -282.049
Base-Backbone interact. energy: 0.252
local terms energy: -279.889577
where:
bonds (distance) C4'-P energy: -46.783
bonds (distance) P-C4' energy: -57.013
flat angles C4'-P-C4' energy: -55.534
flat angles P-C4'-P energy: -37.314
tors. eta vs tors. theta energy: -83.245
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -897.224886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.224886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.880443 (E_RNA)
where:
Base-Base interactions energy: -635.543
where: short stacking energy: -274.827
Base-Backbone interact. energy: -0.248
local terms energy: -262.089575
where:
bonds (distance) C4'-P energy: -41.583
bonds (distance) P-C4' energy: -48.789
flat angles C4'-P-C4' energy: -56.816
flat angles P-C4'-P energy: -38.028
tors. eta vs tors. theta energy: -76.875
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: 4, replica: 4
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -867.686236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.686236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.875894 (E_RNA)
where:
Base-Base interactions energy: -615.218
where: short stacking energy: -243.693
Base-Backbone interact. energy: -1.260
local terms energy: -252.398105
where:
bonds (distance) C4'-P energy: -39.286
bonds (distance) P-C4' energy: -42.837
flat angles C4'-P-C4' energy: -57.866
flat angles P-C4'-P energy: -43.784
tors. eta vs tors. theta energy: -68.625
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: 3
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -857.773905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.773905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.666262 (E_RNA)
where:
Base-Base interactions energy: -594.134
where: short stacking energy: -243.573
Base-Backbone interact. energy: -0.397
local terms energy: -264.135780
where:
bonds (distance) C4'-P energy: -47.740
bonds (distance) P-C4' energy: -51.149
flat angles C4'-P-C4' energy: -48.705
flat angles P-C4'-P energy: -38.968
tors. eta vs tors. theta energy: -77.575
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: 10
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -821.824654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.824654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.304577 (E_RNA)
where:
Base-Base interactions energy: -599.975
where: short stacking energy: -224.762
Base-Backbone interact. energy: -0.635
local terms energy: -221.694505
where:
bonds (distance) C4'-P energy: -52.690
bonds (distance) P-C4' energy: -26.007
flat angles C4'-P-C4' energy: -47.391
flat angles P-C4'-P energy: -32.504
tors. eta vs tors. theta energy: -63.103
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: 7, replica: 1
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -759.365228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.365228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.699391 (E_RNA)
where:
Base-Base interactions energy: -516.503
where: short stacking energy: -210.264
Base-Backbone interact. energy: -0.949
local terms energy: -249.247183
where:
bonds (distance) C4'-P energy: -40.826
bonds (distance) P-C4' energy: -56.562
flat angles C4'-P-C4' energy: -54.758
flat angles P-C4'-P energy: -35.316
tors. eta vs tors. theta energy: -61.785
Dist. restrs. and SS energy: 7.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -722.564318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.564318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.656292 (E_RNA)
where:
Base-Base interactions energy: -521.728
where: short stacking energy: -210.824
Base-Backbone interact. energy: -0.436
local terms energy: -201.492105
where:
bonds (distance) C4'-P energy: -40.292
bonds (distance) P-C4' energy: -34.537
flat angles C4'-P-C4' energy: -41.500
flat angles P-C4'-P energy: -31.328
tors. eta vs tors. theta energy: -53.836
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: 9, replica: 8
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -691.714500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.714500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.207134 (E_RNA)
where:
Base-Base interactions energy: -483.859
where: short stacking energy: -196.416
Base-Backbone interact. energy: -0.810
local terms energy: -209.537919
where:
bonds (distance) C4'-P energy: -34.222
bonds (distance) P-C4' energy: -47.347
flat angles C4'-P-C4' energy: -50.258
flat angles P-C4'-P energy: -32.006
tors. eta vs tors. theta energy: -45.705
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: 10, replica: 5
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -697.070376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.070376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.755592 (E_RNA)
where:
Base-Base interactions energy: -491.851
where: short stacking energy: -202.321
Base-Backbone interact. energy: 0.026
local terms energy: -205.930520
where:
bonds (distance) C4'-P energy: -39.803
bonds (distance) P-C4' energy: -42.318
flat angles C4'-P-C4' energy: -49.773
flat angles P-C4'-P energy: -21.901
tors. eta vs tors. theta energy: -52.135
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: 1, replica: 6
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -946.549503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.549503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.197527 (E_RNA)
where:
Base-Base interactions energy: -658.092
where: short stacking energy: -278.113
Base-Backbone interact. energy: -0.409
local terms energy: -288.696769
where:
bonds (distance) C4'-P energy: -49.642
bonds (distance) P-C4' energy: -59.499
flat angles C4'-P-C4' energy: -64.842
flat angles P-C4'-P energy: -35.215
tors. eta vs tors. theta energy: -79.498
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: 377
Temperature: 0.950000
Total energy: -917.289431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.289431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.122942 (E_RNA)
where:
Base-Base interactions energy: -651.097
where: short stacking energy: -273.775
Base-Backbone interact. energy: 0.414
local terms energy: -267.440090
where:
bonds (distance) C4'-P energy: -43.865
bonds (distance) P-C4' energy: -53.402
flat angles C4'-P-C4' energy: -53.048
flat angles P-C4'-P energy: -39.036
tors. eta vs tors. theta energy: -78.090
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: 7
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -902.441376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.441376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.020380 (E_RNA)
where:
Base-Base interactions energy: -641.236
where: short stacking energy: -268.251
Base-Backbone interact. energy: -0.678
local terms energy: -261.106793
where:
bonds (distance) C4'-P energy: -46.504
bonds (distance) P-C4' energy: -47.010
flat angles C4'-P-C4' energy: -58.571
flat angles P-C4'-P energy: -30.770
tors. eta vs tors. theta energy: -78.252
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: 4, replica: 4
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -903.711744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.711744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.381479 (E_RNA)
where:
Base-Base interactions energy: -619.616
where: short stacking energy: -265.602
Base-Backbone interact. energy: -0.331
local terms energy: -284.434727
where:
bonds (distance) C4'-P energy: -54.438
bonds (distance) P-C4' energy: -54.707
flat angles C4'-P-C4' energy: -57.059
flat angles P-C4'-P energy: -42.366
tors. eta vs tors. theta energy: -75.865
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: 5, replica: 3
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -858.056258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.056258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.087304 (E_RNA)
where:
Base-Base interactions energy: -603.491
where: short stacking energy: -257.157
Base-Backbone interact. energy: -0.475
local terms energy: -256.121664
where:
bonds (distance) C4'-P energy: -51.715
bonds (distance) P-C4' energy: -38.899
flat angles C4'-P-C4' energy: -59.676
flat angles P-C4'-P energy: -38.224
tors. eta vs tors. theta energy: -67.608
Dist. restrs. and SS energy: 2.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -833.150903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.150903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.070430 (E_RNA)
where:
Base-Base interactions energy: -576.289
where: short stacking energy: -241.278
Base-Backbone interact. energy: -0.279
local terms energy: -257.502442
where:
bonds (distance) C4'-P energy: -47.709
bonds (distance) P-C4' energy: -41.435
flat angles C4'-P-C4' energy: -57.495
flat angles P-C4'-P energy: -41.557
tors. eta vs tors. theta energy: -69.306
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: 7, replica: 1
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -761.183732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.183732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.683203 (E_RNA)
where:
Base-Base interactions energy: -533.729
where: short stacking energy: -218.702
Base-Backbone interact. energy: -1.819
local terms energy: -229.135176
where:
bonds (distance) C4'-P energy: -37.654
bonds (distance) P-C4' energy: -47.808
flat angles C4'-P-C4' energy: -57.898
flat angles P-C4'-P energy: -27.171
tors. eta vs tors. theta energy: -58.604
Dist. restrs. and SS energy: 3.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -766.980468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.980468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.318550 (E_RNA)
where:
Base-Base interactions energy: -540.665
where: short stacking energy: -216.723
Base-Backbone interact. energy: -0.329
local terms energy: -226.324255
where:
bonds (distance) C4'-P energy: -49.386
bonds (distance) P-C4' energy: -39.897
flat angles C4'-P-C4' energy: -52.847
flat angles P-C4'-P energy: -29.362
tors. eta vs tors. theta energy: -54.833
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: 9, replica: 8
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -705.681683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.681683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.532953 (E_RNA)
where:
Base-Base interactions energy: -508.342
where: short stacking energy: -202.257
Base-Backbone interact. energy: 0.139
local terms energy: -198.329486
where:
bonds (distance) C4'-P energy: -30.792
bonds (distance) P-C4' energy: -38.508
flat angles C4'-P-C4' energy: -44.305
flat angles P-C4'-P energy: -29.042
tors. eta vs tors. theta energy: -55.682
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -675.641179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.641179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.969767 (E_RNA)
where:
Base-Base interactions energy: -486.322
where: short stacking energy: -193.151
Base-Backbone interact. energy: -1.075
local terms energy: -190.572655
where:
bonds (distance) C4'-P energy: -39.889
bonds (distance) P-C4' energy: -37.235
flat angles C4'-P-C4' energy: -48.855
flat angles P-C4'-P energy: -17.432
tors. eta vs tors. theta energy: -47.162
Dist. restrs. and SS energy: 2.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -921.795915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.795915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.787038 (E_RNA)
where:
Base-Base interactions energy: -638.298
where: short stacking energy: -264.303
Base-Backbone interact. energy: -0.039
local terms energy: -284.450519
where:
bonds (distance) C4'-P energy: -55.343
bonds (distance) P-C4' energy: -53.139
flat angles C4'-P-C4' energy: -55.637
flat angles P-C4'-P energy: -42.046
tors. eta vs tors. theta energy: -78.287
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: 2, replica: 6
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -912.380116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.380116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.064905 (E_RNA)
where:
Base-Base interactions energy: -641.431
where: short stacking energy: -276.930
Base-Backbone interact. energy: -0.305
local terms energy: -271.328965
where:
bonds (distance) C4'-P energy: -37.159
bonds (distance) P-C4' energy: -51.777
flat angles C4'-P-C4' energy: -62.783
flat angles P-C4'-P energy: -39.726
tors. eta vs tors. theta energy: -79.884
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: 3, replica: 7
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -893.653914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.653914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.779636 (E_RNA)
where:
Base-Base interactions energy: -635.006
where: short stacking energy: -258.610
Base-Backbone interact. energy: -0.442
local terms energy: -258.332174
where:
bonds (distance) C4'-P energy: -41.110
bonds (distance) P-C4' energy: -50.208
flat angles C4'-P-C4' energy: -59.430
flat angles P-C4'-P energy: -34.638
tors. eta vs tors. theta energy: -72.946
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -873.869146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.869146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.526641 (E_RNA)
where:
Base-Base interactions energy: -616.184
where: short stacking energy: -267.115
Base-Backbone interact. energy: -0.812
local terms energy: -257.530549
where:
bonds (distance) C4'-P energy: -40.821
bonds (distance) P-C4' energy: -47.517
flat angles C4'-P-C4' energy: -56.471
flat angles P-C4'-P energy: -42.411
tors. eta vs tors. theta energy: -70.310
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: 10
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -874.582594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.582594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.468187 (E_RNA)
where:
Base-Base interactions energy: -628.662
where: short stacking energy: -249.152
Base-Backbone interact. energy: -0.452
local terms energy: -246.353388
where:
bonds (distance) C4'-P energy: -42.032
bonds (distance) P-C4' energy: -51.236
flat angles C4'-P-C4' energy: -56.369
flat angles P-C4'-P energy: -29.180
tors. eta vs tors. theta energy: -67.537
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: 6, replica: 3
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -817.842041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.842041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.084213 (E_RNA)
where:
Base-Base interactions energy: -580.450
where: short stacking energy: -244.099
Base-Backbone interact. energy: -0.596
local terms energy: -238.038918
where:
bonds (distance) C4'-P energy: -35.840
bonds (distance) P-C4' energy: -41.429
flat angles C4'-P-C4' energy: -54.261
flat angles P-C4'-P energy: -36.404
tors. eta vs tors. theta energy: -70.105
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: 7, replica: 9
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -796.539844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.539844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.712562 (E_RNA)
where:
Base-Base interactions energy: -583.652
where: short stacking energy: -240.319
Base-Backbone interact. energy: -0.433
local terms energy: -213.627296
where:
bonds (distance) C4'-P energy: -27.254
bonds (distance) P-C4' energy: -44.477
flat angles C4'-P-C4' energy: -50.040
flat angles P-C4'-P energy: -30.063
tors. eta vs tors. theta energy: -61.794
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: 8, replica: 1
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -723.244655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.244655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.831670 (E_RNA)
where:
Base-Base interactions energy: -493.661
where: short stacking energy: -205.251
Base-Backbone interact. energy: -2.181
local terms energy: -228.989771
where:
bonds (distance) C4'-P energy: -48.686
bonds (distance) P-C4' energy: -38.633
flat angles C4'-P-C4' energy: -47.487
flat angles P-C4'-P energy: -31.418
tors. eta vs tors. theta energy: -62.765
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: 9, replica: 5
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -676.660403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.660403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.926506 (E_RNA)
where:
Base-Base interactions energy: -467.640
where: short stacking energy: -190.859
Base-Backbone interact. energy: 1.138
local terms energy: -213.424996
where:
bonds (distance) C4'-P energy: -43.328
bonds (distance) P-C4' energy: -46.532
flat angles C4'-P-C4' energy: -48.828
flat angles P-C4'-P energy: -25.073
tors. eta vs tors. theta energy: -49.664
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: 10, replica: 8
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -710.607919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.607919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.671003 (E_RNA)
where:
Base-Base interactions energy: -489.913
where: short stacking energy: -193.981
Base-Backbone interact. energy: -0.437
local terms energy: -221.320310
where:
bonds (distance) C4'-P energy: -45.145
bonds (distance) P-C4' energy: -46.891
flat angles C4'-P-C4' energy: -44.353
flat angles P-C4'-P energy: -35.984
tors. eta vs tors. theta energy: -48.947
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: 1, replica: 2
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -919.834071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.834071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.978461 (E_RNA)
where:
Base-Base interactions energy: -642.642
where: short stacking energy: -270.996
Base-Backbone interact. energy: -0.217
local terms energy: -277.120106
where:
bonds (distance) C4'-P energy: -50.916
bonds (distance) P-C4' energy: -46.109
flat angles C4'-P-C4' energy: -60.377
flat angles P-C4'-P energy: -41.793
tors. eta vs tors. theta energy: -77.926
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -908.801294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.801294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.267746 (E_RNA)
where:
Base-Base interactions energy: -640.216
where: short stacking energy: -268.282
Base-Backbone interact. energy: -1.158
local terms energy: -267.893778
where:
bonds (distance) C4'-P energy: -46.513
bonds (distance) P-C4' energy: -50.454
flat angles C4'-P-C4' energy: -54.660
flat angles P-C4'-P energy: -42.185
tors. eta vs tors. theta energy: -74.082
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -881.880035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.880035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.739416 (E_RNA)
where:
Base-Base interactions energy: -626.753
where: short stacking energy: -265.595
Base-Backbone interact. energy: -0.021
local terms energy: -255.965302
where:
bonds (distance) C4'-P energy: -42.237
bonds (distance) P-C4' energy: -48.759
flat angles C4'-P-C4' energy: -59.398
flat angles P-C4'-P energy: -26.965
tors. eta vs tors. theta energy: -78.607
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: 10
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -881.473841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.473841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.192957 (E_RNA)
where:
Base-Base interactions energy: -617.607
where: short stacking energy: -243.175
Base-Backbone interact. energy: 0.766
local terms energy: -265.352142
where:
bonds (distance) C4'-P energy: -48.930
bonds (distance) P-C4' energy: -53.316
flat angles C4'-P-C4' energy: -50.479
flat angles P-C4'-P energy: -40.474
tors. eta vs tors. theta energy: -72.152
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: 5, replica: 4
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -853.242698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.242698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.494156 (E_RNA)
where:
Base-Base interactions energy: -598.406
where: short stacking energy: -254.135
Base-Backbone interact. energy: -0.575
local terms energy: -254.512275
where:
bonds (distance) C4'-P energy: -48.225
bonds (distance) P-C4' energy: -42.235
flat angles C4'-P-C4' energy: -52.406
flat angles P-C4'-P energy: -35.770
tors. eta vs tors. theta energy: -75.877
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -821.012167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.012167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.155650 (E_RNA)
where:
Base-Base interactions energy: -587.192
where: short stacking energy: -232.791
Base-Backbone interact. energy: -0.965
local terms energy: -235.998399
where:
bonds (distance) C4'-P energy: -46.526
bonds (distance) P-C4' energy: -46.128
flat angles C4'-P-C4' energy: -49.588
flat angles P-C4'-P energy: -30.914
tors. eta vs tors. theta energy: -62.842
Dist. restrs. and SS energy: 3.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -773.458452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.458452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.871561 (E_RNA)
where:
Base-Base interactions energy: -532.544
where: short stacking energy: -199.281
Base-Backbone interact. energy: -0.299
local terms energy: -242.028352
where:
bonds (distance) C4'-P energy: -48.852
bonds (distance) P-C4' energy: -47.534
flat angles C4'-P-C4' energy: -48.241
flat angles P-C4'-P energy: -32.890
tors. eta vs tors. theta energy: -64.511
Dist. restrs. and SS energy: 1.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -698.662249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.662249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.872044 (E_RNA)
where:
Base-Base interactions energy: -494.635
where: short stacking energy: -190.364
Base-Backbone interact. energy: 0.941
local terms energy: -208.177713
where:
bonds (distance) C4'-P energy: -44.842
bonds (distance) P-C4' energy: -37.046
flat angles C4'-P-C4' energy: -46.301
flat angles P-C4'-P energy: -29.519
tors. eta vs tors. theta energy: -50.469
Dist. restrs. and SS energy: 3.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -668.450165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.450165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.392617 (E_RNA)
where:
Base-Base interactions energy: -474.038
where: short stacking energy: -198.386
Base-Backbone interact. energy: 0.052
local terms energy: -204.406526
where:
bonds (distance) C4'-P energy: -32.199
bonds (distance) P-C4' energy: -32.115
flat angles C4'-P-C4' energy: -52.950
flat angles P-C4'-P energy: -28.571
tors. eta vs tors. theta energy: -58.573
Dist. restrs. and SS energy: 9.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -704.319374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.319374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.929177 (E_RNA)
where:
Base-Base interactions energy: -508.270
where: short stacking energy: -209.111
Base-Backbone interact. energy: 0.566
local terms energy: -200.224679
where:
bonds (distance) C4'-P energy: -35.204
bonds (distance) P-C4' energy: -37.715
flat angles C4'-P-C4' energy: -43.526
flat angles P-C4'-P energy: -25.297
tors. eta vs tors. theta energy: -58.482
Dist. restrs. and SS energy: 3.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -919.098472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.098472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.729348 (E_RNA)
where:
Base-Base interactions energy: -630.752
where: short stacking energy: -266.294
Base-Backbone interact. energy: -0.153
local terms energy: -288.823784
where:
bonds (distance) C4'-P energy: -53.348
bonds (distance) P-C4' energy: -55.074
flat angles C4'-P-C4' energy: -57.303
flat angles P-C4'-P energy: -41.530
tors. eta vs tors. theta energy: -81.568
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: 2
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -912.642692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.642692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.205707 (E_RNA)
where:
Base-Base interactions energy: -642.937
where: short stacking energy: -264.907
Base-Backbone interact. energy: -0.633
local terms energy: -270.635685
where:
bonds (distance) C4'-P energy: -49.080
bonds (distance) P-C4' energy: -54.533
flat angles C4'-P-C4' energy: -57.233
flat angles P-C4'-P energy: -37.304
tors. eta vs tors. theta energy: -72.486
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: 3, replica: 10
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -908.245136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.245136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.952013 (E_RNA)
where:
Base-Base interactions energy: -633.156
where: short stacking energy: -276.096
Base-Backbone interact. energy: 0.120
local terms energy: -275.916591
where:
bonds (distance) C4'-P energy: -53.577
bonds (distance) P-C4' energy: -48.840
flat angles C4'-P-C4' energy: -57.469
flat angles P-C4'-P energy: -42.516
tors. eta vs tors. theta energy: -73.515
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: 6
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -895.060951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.060951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.128182 (E_RNA)
where:
Base-Base interactions energy: -636.454
where: short stacking energy: -270.941
Base-Backbone interact. energy: -0.288
local terms energy: -259.385983
where:
bonds (distance) C4'-P energy: -49.711
bonds (distance) P-C4' energy: -41.596
flat angles C4'-P-C4' energy: -56.722
flat angles P-C4'-P energy: -35.749
tors. eta vs tors. theta energy: -75.609
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: 5, replica: 3
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -833.506632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.506632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.858028 (E_RNA)
where:
Base-Base interactions energy: -588.555
where: short stacking energy: -250.407
Base-Backbone interact. energy: -1.156
local terms energy: -245.146853
where:
bonds (distance) C4'-P energy: -43.647
bonds (distance) P-C4' energy: -47.192
flat angles C4'-P-C4' energy: -40.966
flat angles P-C4'-P energy: -37.634
tors. eta vs tors. theta energy: -75.708
Dist. restrs. and SS energy: 1.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -811.603135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.603135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.724269 (E_RNA)
where:
Base-Base interactions energy: -577.708
where: short stacking energy: -222.000
Base-Backbone interact. energy: 2.160
local terms energy: -237.176682
where:
bonds (distance) C4'-P energy: -43.897
bonds (distance) P-C4' energy: -48.463
flat angles C4'-P-C4' energy: -50.226
flat angles P-C4'-P energy: -30.308
tors. eta vs tors. theta energy: -64.283
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: 1
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -742.703559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.703559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.169190 (E_RNA)
where:
Base-Base interactions energy: -525.780
where: short stacking energy: -207.803
Base-Backbone interact. energy: -0.797
local terms energy: -216.591418
where:
bonds (distance) C4'-P energy: -46.687
bonds (distance) P-C4' energy: -48.967
flat angles C4'-P-C4' energy: -50.490
flat angles P-C4'-P energy: -22.738
tors. eta vs tors. theta energy: -47.710
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -772.677011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.677011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.655873 (E_RNA)
where:
Base-Base interactions energy: -546.279
where: short stacking energy: -221.724
Base-Backbone interact. energy: 1.991
local terms energy: -229.367624
where:
bonds (distance) C4'-P energy: -49.065
bonds (distance) P-C4' energy: -36.957
flat angles C4'-P-C4' energy: -55.579
flat angles P-C4'-P energy: -31.027
tors. eta vs tors. theta energy: -56.739
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: 8
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -739.147926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.147926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.559682 (E_RNA)
where:
Base-Base interactions energy: -532.001
where: short stacking energy: -222.295
Base-Backbone interact. energy: -0.799
local terms energy: -206.759361
where:
bonds (distance) C4'-P energy: -37.346
bonds (distance) P-C4' energy: -40.761
flat angles C4'-P-C4' energy: -43.178
flat angles P-C4'-P energy: -25.262
tors. eta vs tors. theta energy: -60.212
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -664.112823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.112823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.870707 (E_RNA)
where:
Base-Base interactions energy: -474.459
where: short stacking energy: -197.959
Base-Backbone interact. energy: -0.780
local terms energy: -194.631437
where:
bonds (distance) C4'-P energy: -26.788
bonds (distance) P-C4' energy: -42.088
flat angles C4'-P-C4' energy: -49.396
flat angles P-C4'-P energy: -27.405
tors. eta vs tors. theta energy: -48.955
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: 1, replica: 7
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -918.601532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.601532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.727743 (E_RNA)
where:
Base-Base interactions energy: -635.067
where: short stacking energy: -272.316
Base-Backbone interact. energy: -0.366
local terms energy: -283.294450
where:
bonds (distance) C4'-P energy: -52.871
bonds (distance) P-C4' energy: -55.138
flat angles C4'-P-C4' energy: -54.265
flat angles P-C4'-P energy: -38.153
tors. eta vs tors. theta energy: -82.868
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -900.600160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.600160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.384739 (E_RNA)
where:
Base-Base interactions energy: -652.989
where: short stacking energy: -268.085
Base-Backbone interact. energy: -2.332
local terms energy: -246.063126
where:
bonds (distance) C4'-P energy: -39.787
bonds (distance) P-C4' energy: -42.524
flat angles C4'-P-C4' energy: -56.813
flat angles P-C4'-P energy: -29.800
tors. eta vs tors. theta energy: -77.139
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: 381
Temperature: 1.000000
Total energy: -898.877232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.877232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.364205 (E_RNA)
where:
Base-Base interactions energy: -624.888
where: short stacking energy: -249.750
Base-Backbone interact. energy: -1.906
local terms energy: -272.570262
where:
bonds (distance) C4'-P energy: -44.113
bonds (distance) P-C4' energy: -51.313
flat angles C4'-P-C4' energy: -61.089
flat angles P-C4'-P energy: -48.345
tors. eta vs tors. theta energy: -67.710
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: 3
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -843.134973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.134973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.641681 (E_RNA)
where:
Base-Base interactions energy: -586.737
where: short stacking energy: -248.284
Base-Backbone interact. energy: 0.353
local terms energy: -258.257340
where:
bonds (distance) C4'-P energy: -44.592
bonds (distance) P-C4' energy: -50.802
flat angles C4'-P-C4' energy: -53.775
flat angles P-C4'-P energy: -33.838
tors. eta vs tors. theta energy: -75.251
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: 5, replica: 6
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -836.026852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.026852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.117748 (E_RNA)
where:
Base-Base interactions energy: -577.233
where: short stacking energy: -245.160
Base-Backbone interact. energy: -0.690
local terms energy: -259.195008
where:
bonds (distance) C4'-P energy: -48.962
bonds (distance) P-C4' energy: -56.522
flat angles C4'-P-C4' energy: -50.924
flat angles P-C4'-P energy: -31.765
tors. eta vs tors. theta energy: -71.023
Dist. restrs. and SS energy: 1.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -827.049361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.049361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.733734 (E_RNA)
where:
Base-Base interactions energy: -582.900
where: short stacking energy: -236.905
Base-Backbone interact. energy: -0.821
local terms energy: -244.012186
where:
bonds (distance) C4'-P energy: -40.704
bonds (distance) P-C4' energy: -46.316
flat angles C4'-P-C4' energy: -57.125
flat angles P-C4'-P energy: -35.131
tors. eta vs tors. theta energy: -64.737
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -744.877955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.877955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.724576 (E_RNA)
where:
Base-Base interactions energy: -516.793
where: short stacking energy: -209.868
Base-Backbone interact. energy: 0.489
local terms energy: -230.420019
where:
bonds (distance) C4'-P energy: -41.219
bonds (distance) P-C4' energy: -46.850
flat angles C4'-P-C4' energy: -51.605
flat angles P-C4'-P energy: -32.648
tors. eta vs tors. theta energy: -58.098
Dist. restrs. and SS energy: 1.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -724.212161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.212161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.615817 (E_RNA)
where:
Base-Base interactions energy: -492.401
where: short stacking energy: -188.778
Base-Backbone interact. energy: -0.906
local terms energy: -231.308953
where:
bonds (distance) C4'-P energy: -47.325
bonds (distance) P-C4' energy: -47.841
flat angles C4'-P-C4' energy: -46.101
flat angles P-C4'-P energy: -37.445
tors. eta vs tors. theta energy: -52.598
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: 9, replica: 9
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -753.811096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.811096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.059740 (E_RNA)
where:
Base-Base interactions energy: -531.884
where: short stacking energy: -195.639
Base-Backbone interact. energy: -1.479
local terms energy: -221.696253
where:
bonds (distance) C4'-P energy: -49.797
bonds (distance) P-C4' energy: -44.038
flat angles C4'-P-C4' energy: -45.488
flat angles P-C4'-P energy: -32.494
tors. eta vs tors. theta energy: -49.879
Dist. restrs. and SS energy: 1.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -616.439242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.439242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.838440 (E_RNA)
where:
Base-Base interactions energy: -448.795
where: short stacking energy: -170.661
Base-Backbone interact. energy: -0.713
local terms energy: -171.329987
where:
bonds (distance) C4'-P energy: -32.688
bonds (distance) P-C4' energy: -44.903
flat angles C4'-P-C4' energy: -49.871
flat angles P-C4'-P energy: -6.611
tors. eta vs tors. theta energy: -37.257
Dist. restrs. and SS energy: 4.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -928.892915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.892915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.405910 (E_RNA)
where:
Base-Base interactions energy: -661.816
where: short stacking energy: -250.590
Base-Backbone interact. energy: -0.766
local terms energy: -266.824306
where:
bonds (distance) C4'-P energy: -52.931
bonds (distance) P-C4' energy: -46.287
flat angles C4'-P-C4' energy: -60.743
flat angles P-C4'-P energy: -39.222
tors. eta vs tors. theta energy: -67.641
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: 10
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -910.258830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.258830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.057713 (E_RNA)
where:
Base-Base interactions energy: -636.814
where: short stacking energy: -272.050
Base-Backbone interact. energy: -1.268
local terms energy: -272.975453
where:
bonds (distance) C4'-P energy: -47.055
bonds (distance) P-C4' energy: -47.802
flat angles C4'-P-C4' energy: -59.470
flat angles P-C4'-P energy: -41.765
tors. eta vs tors. theta energy: -76.883
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: 2
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -875.276328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.276328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.670769 (E_RNA)
where:
Base-Base interactions energy: -625.362
where: short stacking energy: -263.478
Base-Backbone interact. energy: 1.440
local terms energy: -251.748700
where:
bonds (distance) C4'-P energy: -39.326
bonds (distance) P-C4' energy: -54.995
flat angles C4'-P-C4' energy: -50.255
flat angles P-C4'-P energy: -38.368
tors. eta vs tors. theta energy: -68.804
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -865.935500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.935500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.332623 (E_RNA)
where:
Base-Base interactions energy: -606.312
where: short stacking energy: -244.398
Base-Backbone interact. energy: -0.602
local terms energy: -259.419123
where:
bonds (distance) C4'-P energy: -53.045
bonds (distance) P-C4' energy: -43.256
flat angles C4'-P-C4' energy: -53.036
flat angles P-C4'-P energy: -39.775
tors. eta vs tors. theta energy: -70.308
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: 6
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -815.709598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.709598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.486743 (E_RNA)
where:
Base-Base interactions energy: -571.157
where: short stacking energy: -240.965
Base-Backbone interact. energy: -1.819
local terms energy: -243.510914
where:
bonds (distance) C4'-P energy: -48.546
bonds (distance) P-C4' energy: -36.893
flat angles C4'-P-C4' energy: -56.058
flat angles P-C4'-P energy: -37.174
tors. eta vs tors. theta energy: -64.840
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -824.935046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.935046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.874850 (E_RNA)
where:
Base-Base interactions energy: -582.044
where: short stacking energy: -225.355
Base-Backbone interact. energy: -0.240
local terms energy: -243.591472
where:
bonds (distance) C4'-P energy: -50.345
bonds (distance) P-C4' energy: -42.942
flat angles C4'-P-C4' energy: -55.446
flat angles P-C4'-P energy: -31.220
tors. eta vs tors. theta energy: -63.639
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: 1
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -733.224870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.224870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.436488 (E_RNA)
where:
Base-Base interactions energy: -510.502
where: short stacking energy: -208.318
Base-Backbone interact. energy: 4.413
local terms energy: -230.347999
where:
bonds (distance) C4'-P energy: -37.967
bonds (distance) P-C4' energy: -50.150
flat angles C4'-P-C4' energy: -50.724
flat angles P-C4'-P energy: -35.581
tors. eta vs tors. theta energy: -55.926
Dist. restrs. and SS energy: 3.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -699.249493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.249493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.841488 (E_RNA)
where:
Base-Base interactions energy: -504.634
where: short stacking energy: -195.596
Base-Backbone interact. energy: -2.727
local terms energy: -192.480531
where:
bonds (distance) C4'-P energy: -34.543
bonds (distance) P-C4' energy: -44.521
flat angles C4'-P-C4' energy: -42.047
flat angles P-C4'-P energy: -25.994
tors. eta vs tors. theta energy: -45.376
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: 9, replica: 9
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -727.550732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.550732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.031547 (E_RNA)
where:
Base-Base interactions energy: -508.998
where: short stacking energy: -209.291
Base-Backbone interact. energy: -1.134
local terms energy: -219.899741
where:
bonds (distance) C4'-P energy: -51.202
bonds (distance) P-C4' energy: -34.315
flat angles C4'-P-C4' energy: -47.093
flat angles P-C4'-P energy: -30.649
tors. eta vs tors. theta energy: -56.641
Dist. restrs. and SS energy: 2.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -623.715531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.715531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.205901 (E_RNA)
where:
Base-Base interactions energy: -439.154
where: short stacking energy: -177.448
Base-Backbone interact. energy: -3.759
local terms energy: -185.292958
where:
bonds (distance) C4'-P energy: -38.034
bonds (distance) P-C4' energy: -37.325
flat angles C4'-P-C4' energy: -48.651
flat angles P-C4'-P energy: -20.449
tors. eta vs tors. theta energy: -40.833
Dist. restrs. and SS energy: 4.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -933.177128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.177128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.751070 (E_RNA)
where:
Base-Base interactions energy: -659.478
where: short stacking energy: -281.925
Base-Backbone interact. energy: -0.668
local terms energy: -273.605001
where:
bonds (distance) C4'-P energy: -45.925
bonds (distance) P-C4' energy: -57.254
flat angles C4'-P-C4' energy: -56.079
flat angles P-C4'-P energy: -39.980
tors. eta vs tors. theta energy: -74.367
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: 10
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -904.121481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.121481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.020008 (E_RNA)
where:
Base-Base interactions energy: -637.358
where: short stacking energy: -262.658
Base-Backbone interact. energy: -0.238
local terms energy: -267.424421
where:
bonds (distance) C4'-P energy: -46.695
bonds (distance) P-C4' energy: -48.599
flat angles C4'-P-C4' energy: -54.399
flat angles P-C4'-P energy: -38.328
tors. eta vs tors. theta energy: -79.403
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: 3, replica: 2
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -889.752989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.752989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.450545 (E_RNA)
where:
Base-Base interactions energy: -633.465
where: short stacking energy: -248.008
Base-Backbone interact. energy: -1.408
local terms energy: -255.577183
where:
bonds (distance) C4'-P energy: -54.744
bonds (distance) P-C4' energy: -48.895
flat angles C4'-P-C4' energy: -51.800
flat angles P-C4'-P energy: -35.921
tors. eta vs tors. theta energy: -64.218
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: 4, replica: 6
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -822.213186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.213186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.004544 (E_RNA)
where:
Base-Base interactions energy: -585.097
where: short stacking energy: -239.487
Base-Backbone interact. energy: -0.487
local terms energy: -237.420398
where:
bonds (distance) C4'-P energy: -38.474
bonds (distance) P-C4' energy: -49.534
flat angles C4'-P-C4' energy: -53.274
flat angles P-C4'-P energy: -33.119
tors. eta vs tors. theta energy: -63.019
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: 3
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -843.268256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.268256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.973819 (E_RNA)
where:
Base-Base interactions energy: -595.542
where: short stacking energy: -241.336
Base-Backbone interact. energy: -1.531
local terms energy: -246.900809
where:
bonds (distance) C4'-P energy: -46.464
bonds (distance) P-C4' energy: -47.017
flat angles C4'-P-C4' energy: -53.106
flat angles P-C4'-P energy: -33.523
tors. eta vs tors. theta energy: -66.790
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -846.363804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.363804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.086490 (E_RNA)
where:
Base-Base interactions energy: -595.393
where: short stacking energy: -241.021
Base-Backbone interact. energy: -0.265
local terms energy: -251.428839
where:
bonds (distance) C4'-P energy: -45.429
bonds (distance) P-C4' energy: -49.278
flat angles C4'-P-C4' energy: -50.019
flat angles P-C4'-P energy: -35.686
tors. eta vs tors. theta energy: -71.018
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: 1
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -718.147812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.147812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.225682 (E_RNA)
where:
Base-Base interactions energy: -491.419
where: short stacking energy: -182.981
Base-Backbone interact. energy: -0.868
local terms energy: -227.938167
where:
bonds (distance) C4'-P energy: -38.262
bonds (distance) P-C4' energy: -46.895
flat angles C4'-P-C4' energy: -52.541
flat angles P-C4'-P energy: -33.747
tors. eta vs tors. theta energy: -56.493
Dist. restrs. and SS energy: 2.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -741.423117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.423117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.418501 (E_RNA)
where:
Base-Base interactions energy: -524.454
where: short stacking energy: -199.840
Base-Backbone interact. energy: -1.257
local terms energy: -216.707440
where:
bonds (distance) C4'-P energy: -41.094
bonds (distance) P-C4' energy: -38.038
flat angles C4'-P-C4' energy: -51.703
flat angles P-C4'-P energy: -37.247
tors. eta vs tors. theta energy: -48.626
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: 9, replica: 9
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -710.149865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.149865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.894978 (E_RNA)
where:
Base-Base interactions energy: -511.142
where: short stacking energy: -197.183
Base-Backbone interact. energy: -0.650
local terms energy: -199.102648
where:
bonds (distance) C4'-P energy: -38.152
bonds (distance) P-C4' energy: -41.764
flat angles C4'-P-C4' energy: -44.150
flat angles P-C4'-P energy: -26.721
tors. eta vs tors. theta energy: -48.316
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: 10, replica: 5
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -676.025920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.025920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.664195 (E_RNA)
where:
Base-Base interactions energy: -481.152
where: short stacking energy: -194.563
Base-Backbone interact. energy: -0.272
local terms energy: -196.240790
where:
bonds (distance) C4'-P energy: -34.114
bonds (distance) P-C4' energy: -40.500
flat angles C4'-P-C4' energy: -42.144
flat angles P-C4'-P energy: -33.282
tors. eta vs tors. theta energy: -46.201
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: 1, replica: 7
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -944.554074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.554074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.214840 (E_RNA)
where:
Base-Base interactions energy: -657.774
where: short stacking energy: -274.305
Base-Backbone interact. energy: -0.864
local terms energy: -286.576906
where:
bonds (distance) C4'-P energy: -53.807
bonds (distance) P-C4' energy: -56.622
flat angles C4'-P-C4' energy: -53.540
flat angles P-C4'-P energy: -48.235
tors. eta vs tors. theta energy: -74.373
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: 10
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -918.870365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.870365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.518565 (E_RNA)
where:
Base-Base interactions energy: -655.986
where: short stacking energy: -273.107
Base-Backbone interact. energy: -0.321
local terms energy: -263.211656
where:
bonds (distance) C4'-P energy: -46.515
bonds (distance) P-C4' energy: -43.886
flat angles C4'-P-C4' energy: -59.404
flat angles P-C4'-P energy: -40.127
tors. eta vs tors. theta energy: -73.281
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: 3, replica: 2
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -875.379160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.379160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.001254 (E_RNA)
where:
Base-Base interactions energy: -606.920
where: short stacking energy: -241.566
Base-Backbone interact. energy: -1.141
local terms energy: -267.939512
where:
bonds (distance) C4'-P energy: -52.915
bonds (distance) P-C4' energy: -56.300
flat angles C4'-P-C4' energy: -51.035
flat angles P-C4'-P energy: -33.221
tors. eta vs tors. theta energy: -74.468
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: 4, replica: 6
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -838.991186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.991186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.187624 (E_RNA)
where:
Base-Base interactions energy: -592.038
where: short stacking energy: -235.284
Base-Backbone interact. energy: -0.525
local terms energy: -246.624434
where:
bonds (distance) C4'-P energy: -53.363
bonds (distance) P-C4' energy: -45.898
flat angles C4'-P-C4' energy: -49.734
flat angles P-C4'-P energy: -33.375
tors. eta vs tors. theta energy: -64.255
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -847.636755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.636755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.546349 (E_RNA)
where:
Base-Base interactions energy: -593.281
where: short stacking energy: -240.893
Base-Backbone interact. energy: -0.437
local terms energy: -254.828414
where:
bonds (distance) C4'-P energy: -43.173
bonds (distance) P-C4' energy: -50.216
flat angles C4'-P-C4' energy: -55.195
flat angles P-C4'-P energy: -36.386
tors. eta vs tors. theta energy: -69.858
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -821.859619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.859619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.752664 (E_RNA)
where:
Base-Base interactions energy: -582.568
where: short stacking energy: -244.297
Base-Backbone interact. energy: -0.293
local terms energy: -240.892145
where:
bonds (distance) C4'-P energy: -44.817
bonds (distance) P-C4' energy: -38.536
flat angles C4'-P-C4' energy: -52.729
flat angles P-C4'-P energy: -34.287
tors. eta vs tors. theta energy: -70.523
Dist. restrs. and SS energy: 1.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -757.770792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.770792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.985019 (E_RNA)
where:
Base-Base interactions energy: -539.700
where: short stacking energy: -223.338
Base-Backbone interact. energy: -0.707
local terms energy: -218.577916
where:
bonds (distance) C4'-P energy: -43.007
bonds (distance) P-C4' energy: -42.111
flat angles C4'-P-C4' energy: -52.413
flat angles P-C4'-P energy: -33.291
tors. eta vs tors. theta energy: -47.756
Dist. restrs. and SS energy: 1.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -761.655285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.655285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.639342 (E_RNA)
where:
Base-Base interactions energy: -533.401
where: short stacking energy: -217.293
Base-Backbone interact. energy: -0.756
local terms energy: -228.482168
where:
bonds (distance) C4'-P energy: -41.027
bonds (distance) P-C4' energy: -45.594
flat angles C4'-P-C4' energy: -54.528
flat angles P-C4'-P energy: -28.914
tors. eta vs tors. theta energy: -58.419
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: 9, replica: 9
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -731.346387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.346387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.924750 (E_RNA)
where:
Base-Base interactions energy: -508.379
where: short stacking energy: -200.663
Base-Backbone interact. energy: 1.220
local terms energy: -224.765267
where:
bonds (distance) C4'-P energy: -51.157
bonds (distance) P-C4' energy: -38.074
flat angles C4'-P-C4' energy: -48.520
flat angles P-C4'-P energy: -33.455
tors. eta vs tors. theta energy: -53.559
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: 10, replica: 5
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -685.372743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.372743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.058369 (E_RNA)
where:
Base-Base interactions energy: -495.268
where: short stacking energy: -204.069
Base-Backbone interact. energy: -1.213
local terms energy: -190.577332
where:
bonds (distance) C4'-P energy: -33.983
bonds (distance) P-C4' energy: -31.088
flat angles C4'-P-C4' energy: -48.959
flat angles P-C4'-P energy: -19.497
tors. eta vs tors. theta energy: -57.050
Dist. restrs. and SS energy: 1.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -924.247761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.247761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.035203 (E_RNA)
where:
Base-Base interactions energy: -644.827
where: short stacking energy: -275.804
Base-Backbone interact. energy: -0.433
local terms energy: -279.775365
where:
bonds (distance) C4'-P energy: -49.721
bonds (distance) P-C4' energy: -58.383
flat angles C4'-P-C4' energy: -58.247
flat angles P-C4'-P energy: -38.532
tors. eta vs tors. theta energy: -74.893
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: 2
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -903.102407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.102407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.540459 (E_RNA)
where:
Base-Base interactions energy: -636.568
where: short stacking energy: -272.135
Base-Backbone interact. energy: -0.282
local terms energy: -266.691401
where:
bonds (distance) C4'-P energy: -36.688
bonds (distance) P-C4' energy: -52.184
flat angles C4'-P-C4' energy: -57.102
flat angles P-C4'-P energy: -44.093
tors. eta vs tors. theta energy: -76.625
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: 3, replica: 10
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -900.443913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.443913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.944372 (E_RNA)
where:
Base-Base interactions energy: -637.357
where: short stacking energy: -266.382
Base-Backbone interact. energy: -0.468
local terms energy: -263.119138
where:
bonds (distance) C4'-P energy: -49.718
bonds (distance) P-C4' energy: -38.283
flat angles C4'-P-C4' energy: -56.369
flat angles P-C4'-P energy: -41.409
tors. eta vs tors. theta energy: -77.341
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -855.399057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.399057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.868812 (E_RNA)
where:
Base-Base interactions energy: -605.329
where: short stacking energy: -261.324
Base-Backbone interact. energy: -0.626
local terms energy: -249.913607
where:
bonds (distance) C4'-P energy: -45.349
bonds (distance) P-C4' energy: -48.385
flat angles C4'-P-C4' energy: -47.269
flat angles P-C4'-P energy: -30.433
tors. eta vs tors. theta energy: -78.478
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -821.237440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.237440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.485598 (E_RNA)
where:
Base-Base interactions energy: -582.089
where: short stacking energy: -235.399
Base-Backbone interact. energy: -0.126
local terms energy: -240.270077
where:
bonds (distance) C4'-P energy: -50.479
bonds (distance) P-C4' energy: -42.200
flat angles C4'-P-C4' energy: -57.692
flat angles P-C4'-P energy: -31.714
tors. eta vs tors. theta energy: -58.185
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: 6, replica: 3
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -810.105443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.105443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.105426 (E_RNA)
where:
Base-Base interactions energy: -570.833
where: short stacking energy: -224.165
Base-Backbone interact. energy: 1.548
local terms energy: -241.820345
where:
bonds (distance) C4'-P energy: -45.833
bonds (distance) P-C4' energy: -47.227
flat angles C4'-P-C4' energy: -50.475
flat angles P-C4'-P energy: -31.384
tors. eta vs tors. theta energy: -66.902
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: 7, replica: 1
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -749.683178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.683178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.933855 (E_RNA)
where:
Base-Base interactions energy: -521.191
where: short stacking energy: -234.406
Base-Backbone interact. energy: -0.400
local terms energy: -230.342690
where:
bonds (distance) C4'-P energy: -39.247
bonds (distance) P-C4' energy: -42.888
flat angles C4'-P-C4' energy: -50.681
flat angles P-C4'-P energy: -31.116
tors. eta vs tors. theta energy: -66.410
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: 8, replica: 8
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -762.478789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.478789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.534039 (E_RNA)
where:
Base-Base interactions energy: -526.187
where: short stacking energy: -195.822
Base-Backbone interact. energy: -1.567
local terms energy: -235.780613
where:
bonds (distance) C4'-P energy: -37.967
bonds (distance) P-C4' energy: -55.745
flat angles C4'-P-C4' energy: -49.761
flat angles P-C4'-P energy: -36.510
tors. eta vs tors. theta energy: -55.798
Dist. restrs. and SS energy: 1.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -762.456861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.456861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.982501 (E_RNA)
where:
Base-Base interactions energy: -551.551
where: short stacking energy: -218.967
Base-Backbone interact. energy: 3.558
local terms energy: -214.989430
where:
bonds (distance) C4'-P energy: -39.421
bonds (distance) P-C4' energy: -43.550
flat angles C4'-P-C4' energy: -46.047
flat angles P-C4'-P energy: -27.664
tors. eta vs tors. theta energy: -58.307
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -666.505530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.505530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.130774 (E_RNA)
where:
Base-Base interactions energy: -458.332
where: short stacking energy: -177.101
Base-Backbone interact. energy: -0.504
local terms energy: -210.294383
where:
bonds (distance) C4'-P energy: -48.781
bonds (distance) P-C4' energy: -40.997
flat angles C4'-P-C4' energy: -55.274
flat angles P-C4'-P energy: -23.551
tors. eta vs tors. theta energy: -41.692
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: 1, replica: 7
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -939.828005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.828005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.347496 (E_RNA)
where:
Base-Base interactions energy: -653.651
where: short stacking energy: -283.110
Base-Backbone interact. energy: -1.280
local terms energy: -285.416848
where:
bonds (distance) C4'-P energy: -53.539
bonds (distance) P-C4' energy: -49.074
flat angles C4'-P-C4' energy: -57.763
flat angles P-C4'-P energy: -48.823
tors. eta vs tors. theta energy: -76.216
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: 2
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -891.233393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.233393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.756686 (E_RNA)
where:
Base-Base interactions energy: -627.469
where: short stacking energy: -257.776
Base-Backbone interact. energy: 0.097
local terms energy: -264.384357
where:
bonds (distance) C4'-P energy: -46.404
bonds (distance) P-C4' energy: -51.597
flat angles C4'-P-C4' energy: -53.354
flat angles P-C4'-P energy: -35.772
tors. eta vs tors. theta energy: -77.259
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: 3, replica: 10
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -906.518925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.518925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.978329 (E_RNA)
where:
Base-Base interactions energy: -644.885
where: short stacking energy: -267.087
Base-Backbone interact. energy: -0.472
local terms energy: -261.621148
where:
bonds (distance) C4'-P energy: -42.094
bonds (distance) P-C4' energy: -47.467
flat angles C4'-P-C4' energy: -56.782
flat angles P-C4'-P energy: -41.560
tors. eta vs tors. theta energy: -73.718
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: 4, replica: 4
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -868.821908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.821908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.085834 (E_RNA)
where:
Base-Base interactions energy: -599.127
where: short stacking energy: -246.064
Base-Backbone interact. energy: -0.607
local terms energy: -269.352465
where:
bonds (distance) C4'-P energy: -48.745
bonds (distance) P-C4' energy: -54.777
flat angles C4'-P-C4' energy: -57.233
flat angles P-C4'-P energy: -35.541
tors. eta vs tors. theta energy: -73.056
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -817.251163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.251163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.845001 (E_RNA)
where:
Base-Base interactions energy: -575.720
where: short stacking energy: -224.594
Base-Backbone interact. energy: -0.545
local terms energy: -241.579979
where:
bonds (distance) C4'-P energy: -45.639
bonds (distance) P-C4' energy: -42.585
flat angles C4'-P-C4' energy: -51.000
flat angles P-C4'-P energy: -39.594
tors. eta vs tors. theta energy: -62.762
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: 6, replica: 3
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -820.140436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.140436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.520112 (E_RNA)
where:
Base-Base interactions energy: -586.487
where: short stacking energy: -230.745
Base-Backbone interact. energy: 4.721
local terms energy: -238.753621
where:
bonds (distance) C4'-P energy: -51.484
bonds (distance) P-C4' energy: -47.567
flat angles C4'-P-C4' energy: -52.057
flat angles P-C4'-P energy: -24.225
tors. eta vs tors. theta energy: -63.420
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: 7, replica: 8
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -814.574945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.574945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.745490 (E_RNA)
where:
Base-Base interactions energy: -574.979
where: short stacking energy: -217.365
Base-Backbone interact. energy: -0.892
local terms energy: -239.874131
where:
bonds (distance) C4'-P energy: -45.115
bonds (distance) P-C4' energy: -49.527
flat angles C4'-P-C4' energy: -48.555
flat angles P-C4'-P energy: -34.623
tors. eta vs tors. theta energy: -62.054
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: 8, replica: 1
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -746.468285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.468285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.131332 (E_RNA)
where:
Base-Base interactions energy: -520.526
where: short stacking energy: -212.160
Base-Backbone interact. energy: -0.971
local terms energy: -225.634753
where:
bonds (distance) C4'-P energy: -32.169
bonds (distance) P-C4' energy: -51.885
flat angles C4'-P-C4' energy: -54.208
flat angles P-C4'-P energy: -27.955
tors. eta vs tors. theta energy: -59.419
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: 9, replica: 9
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -743.769867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.769867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.748100 (E_RNA)
where:
Base-Base interactions energy: -537.630
where: short stacking energy: -220.007
Base-Backbone interact. energy: 0.484
local terms energy: -210.601769
where:
bonds (distance) C4'-P energy: -47.332
bonds (distance) P-C4' energy: -37.276
flat angles C4'-P-C4' energy: -39.709
flat angles P-C4'-P energy: -31.322
tors. eta vs tors. theta energy: -54.962
Dist. restrs. and SS energy: 3.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -673.674293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.674293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.789488 (E_RNA)
where:
Base-Base interactions energy: -462.690
where: short stacking energy: -187.117
Base-Backbone interact. energy: -2.198
local terms energy: -210.901590
where:
bonds (distance) C4'-P energy: -47.376
bonds (distance) P-C4' energy: -40.538
flat angles C4'-P-C4' energy: -46.159
flat angles P-C4'-P energy: -25.201
tors. eta vs tors. theta energy: -51.628
Dist. restrs. and SS energy: 2.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -920.985388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.985388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.823464 (E_RNA)
where:
Base-Base interactions energy: -635.586
where: short stacking energy: -283.597
Base-Backbone interact. energy: 0.307
local terms energy: -286.545226
where:
bonds (distance) C4'-P energy: -42.982
bonds (distance) P-C4' energy: -57.153
flat angles C4'-P-C4' energy: -59.124
flat angles P-C4'-P energy: -48.027
tors. eta vs tors. theta energy: -79.259
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: 2, replica: 10
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -912.576177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.576177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.906741 (E_RNA)
where:
Base-Base interactions energy: -621.220
where: short stacking energy: -263.285
Base-Backbone interact. energy: -0.014
local terms energy: -291.672307
where:
bonds (distance) C4'-P energy: -52.830
bonds (distance) P-C4' energy: -57.178
flat angles C4'-P-C4' energy: -55.880
flat angles P-C4'-P energy: -45.620
tors. eta vs tors. theta energy: -80.163
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -894.061030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.061030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.524519 (E_RNA)
where:
Base-Base interactions energy: -630.530
where: short stacking energy: -254.416
Base-Backbone interact. energy: 3.194
local terms energy: -268.188620
where:
bonds (distance) C4'-P energy: -43.720
bonds (distance) P-C4' energy: -52.712
flat angles C4'-P-C4' energy: -60.080
flat angles P-C4'-P energy: -38.928
tors. eta vs tors. theta energy: -72.749
Dist. restrs. and SS energy: 1.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -849.266997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.266997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.149691 (E_RNA)
where:
Base-Base interactions energy: -594.107
where: short stacking energy: -246.181
Base-Backbone interact. energy: -0.444
local terms energy: -255.598725
where:
bonds (distance) C4'-P energy: -50.588
bonds (distance) P-C4' energy: -50.255
flat angles C4'-P-C4' energy: -47.238
flat angles P-C4'-P energy: -35.426
tors. eta vs tors. theta energy: -72.092
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: 5, replica: 4
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -848.563767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.563767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.068281 (E_RNA)
where:
Base-Base interactions energy: -614.636
where: short stacking energy: -242.972
Base-Backbone interact. energy: -0.912
local terms energy: -233.519781
where:
bonds (distance) C4'-P energy: -40.151
bonds (distance) P-C4' energy: -41.955
flat angles C4'-P-C4' energy: -52.776
flat angles P-C4'-P energy: -33.217
tors. eta vs tors. theta energy: -65.420
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: 6, replica: 8
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -803.112144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.112144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.290440 (E_RNA)
where:
Base-Base interactions energy: -559.049
where: short stacking energy: -232.224
Base-Backbone interact. energy: -0.590
local terms energy: -244.651621
where:
bonds (distance) C4'-P energy: -47.009
bonds (distance) P-C4' energy: -43.320
flat angles C4'-P-C4' energy: -50.792
flat angles P-C4'-P energy: -43.498
tors. eta vs tors. theta energy: -60.033
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: 7, replica: 3
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -783.526884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.526884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.770786 (E_RNA)
where:
Base-Base interactions energy: -561.101
where: short stacking energy: -220.310
Base-Backbone interact. energy: -0.969
local terms energy: -226.701087
where:
bonds (distance) C4'-P energy: -49.094
bonds (distance) P-C4' energy: -46.695
flat angles C4'-P-C4' energy: -43.623
flat angles P-C4'-P energy: -31.359
tors. eta vs tors. theta energy: -55.931
Dist. restrs. and SS energy: 5.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -747.874591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.874591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.454002 (E_RNA)
where:
Base-Base interactions energy: -522.935
where: short stacking energy: -212.658
Base-Backbone interact. energy: -0.226
local terms energy: -225.292833
where:
bonds (distance) C4'-P energy: -45.714
bonds (distance) P-C4' energy: -47.381
flat angles C4'-P-C4' energy: -46.950
flat angles P-C4'-P energy: -31.326
tors. eta vs tors. theta energy: -53.922
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -716.024783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.024783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.346971 (E_RNA)
where:
Base-Base interactions energy: -514.090
where: short stacking energy: -199.015
Base-Backbone interact. energy: -0.573
local terms energy: -203.683915
where:
bonds (distance) C4'-P energy: -30.725
bonds (distance) P-C4' energy: -41.318
flat angles C4'-P-C4' energy: -50.387
flat angles P-C4'-P energy: -30.866
tors. eta vs tors. theta energy: -50.389
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: 10, replica: 5
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -641.708162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.708162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.622554 (E_RNA)
where:
Base-Base interactions energy: -447.409
where: short stacking energy: -193.735
Base-Backbone interact. energy: -0.781
local terms energy: -197.432043
where:
bonds (distance) C4'-P energy: -34.990
bonds (distance) P-C4' energy: -48.278
flat angles C4'-P-C4' energy: -36.982
flat angles P-C4'-P energy: -33.178
tors. eta vs tors. theta energy: -44.004
Dist. restrs. and SS energy: 3.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -922.874702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.874702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.642423 (E_RNA)
where:
Base-Base interactions energy: -646.833
where: short stacking energy: -259.813
Base-Backbone interact. energy: -1.319
local terms energy: -275.490780
where:
bonds (distance) C4'-P energy: -50.055
bonds (distance) P-C4' energy: -54.381
flat angles C4'-P-C4' energy: -58.581
flat angles P-C4'-P energy: -40.006
tors. eta vs tors. theta energy: -72.469
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -926.515464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.515464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.157696 (E_RNA)
where:
Base-Base interactions energy: -648.662
where: short stacking energy: -277.513
Base-Backbone interact. energy: -1.172
local terms energy: -277.323396
where:
bonds (distance) C4'-P energy: -52.581
bonds (distance) P-C4' energy: -47.868
flat angles C4'-P-C4' energy: -55.351
flat angles P-C4'-P energy: -44.822
tors. eta vs tors. theta energy: -76.701
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: 6
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -898.667190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.667190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.352392 (E_RNA)
where:
Base-Base interactions energy: -634.371
where: short stacking energy: -270.994
Base-Backbone interact. energy: -0.135
local terms energy: -264.846693
where:
bonds (distance) C4'-P energy: -50.461
bonds (distance) P-C4' energy: -41.443
flat angles C4'-P-C4' energy: -56.331
flat angles P-C4'-P energy: -37.428
tors. eta vs tors. theta energy: -79.183
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: 4, replica: 2
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -869.734140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.734140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.939500 (E_RNA)
where:
Base-Base interactions energy: -606.487
where: short stacking energy: -249.780
Base-Backbone interact. energy: -0.624
local terms energy: -262.828783
where:
bonds (distance) C4'-P energy: -51.572
bonds (distance) P-C4' energy: -42.919
flat angles C4'-P-C4' energy: -53.310
flat angles P-C4'-P energy: -36.546
tors. eta vs tors. theta energy: -78.482
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -836.760279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.760279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.135622 (E_RNA)
where:
Base-Base interactions energy: -606.307
where: short stacking energy: -254.958
Base-Backbone interact. energy: -0.598
local terms energy: -231.230984
where:
bonds (distance) C4'-P energy: -42.202
bonds (distance) P-C4' energy: -46.057
flat angles C4'-P-C4' energy: -38.131
flat angles P-C4'-P energy: -29.080
tors. eta vs tors. theta energy: -75.760
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: 6, replica: 8
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -778.960412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.960412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.901036 (E_RNA)
where:
Base-Base interactions energy: -550.999
where: short stacking energy: -233.992
Base-Backbone interact. energy: -2.167
local terms energy: -231.734961
where:
bonds (distance) C4'-P energy: -47.199
bonds (distance) P-C4' energy: -43.322
flat angles C4'-P-C4' energy: -48.528
flat angles P-C4'-P energy: -31.589
tors. eta vs tors. theta energy: -61.097
Dist. restrs. and SS energy: 5.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -778.416262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.416262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.856087 (E_RNA)
where:
Base-Base interactions energy: -543.115
where: short stacking energy: -231.371
Base-Backbone interact. energy: -1.035
local terms energy: -234.705712
where:
bonds (distance) C4'-P energy: -35.335
bonds (distance) P-C4' energy: -39.582
flat angles C4'-P-C4' energy: -59.550
flat angles P-C4'-P energy: -32.027
tors. eta vs tors. theta energy: -68.211
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -777.444066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.444066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.041805 (E_RNA)
where:
Base-Base interactions energy: -554.853
where: short stacking energy: -229.210
Base-Backbone interact. energy: -1.093
local terms energy: -222.096122
where:
bonds (distance) C4'-P energy: -44.601
bonds (distance) P-C4' energy: -34.205
flat angles C4'-P-C4' energy: -45.544
flat angles P-C4'-P energy: -31.270
tors. eta vs tors. theta energy: -66.477
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: 9, replica: 1
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -705.805425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.805425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.485536 (E_RNA)
where:
Base-Base interactions energy: -520.072
where: short stacking energy: -192.368
Base-Backbone interact. energy: -0.815
local terms energy: -191.598482
where:
bonds (distance) C4'-P energy: -36.539
bonds (distance) P-C4' energy: -24.015
flat angles C4'-P-C4' energy: -52.110
flat angles P-C4'-P energy: -29.092
tors. eta vs tors. theta energy: -49.842
Dist. restrs. and SS energy: 6.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -619.997471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.997471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.707106 (E_RNA)
where:
Base-Base interactions energy: -441.819
where: short stacking energy: -181.726
Base-Backbone interact. energy: 0.294
local terms energy: -182.181902
where:
bonds (distance) C4'-P energy: -34.918
bonds (distance) P-C4' energy: -41.967
flat angles C4'-P-C4' energy: -44.693
flat angles P-C4'-P energy: -27.409
tors. eta vs tors. theta energy: -33.195
Dist. restrs. and SS energy: 3.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -922.963211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.963211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.300202 (E_RNA)
where:
Base-Base interactions energy: -649.376
where: short stacking energy: -274.159
Base-Backbone interact. energy: -0.519
local terms energy: -273.405356
where:
bonds (distance) C4'-P energy: -46.524
bonds (distance) P-C4' energy: -50.061
flat angles C4'-P-C4' energy: -59.933
flat angles P-C4'-P energy: -38.030
tors. eta vs tors. theta energy: -78.858
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -913.673555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.673555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.235588 (E_RNA)
where:
Base-Base interactions energy: -652.977
where: short stacking energy: -276.051
Base-Backbone interact. energy: -0.173
local terms energy: -261.085793
where:
bonds (distance) C4'-P energy: -46.582
bonds (distance) P-C4' energy: -39.642
flat angles C4'-P-C4' energy: -53.667
flat angles P-C4'-P energy: -42.113
tors. eta vs tors. theta energy: -79.082
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: 389
Temperature: 1.000000
Total energy: -881.882527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.882527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.217398 (E_RNA)
where:
Base-Base interactions energy: -623.714
where: short stacking energy: -241.540
Base-Backbone interact. energy: -0.834
local terms energy: -257.669096
where:
bonds (distance) C4'-P energy: -43.565
bonds (distance) P-C4' energy: -51.412
flat angles C4'-P-C4' energy: -53.971
flat angles P-C4'-P energy: -40.316
tors. eta vs tors. theta energy: -68.405
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -871.567563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.567563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.461999 (E_RNA)
where:
Base-Base interactions energy: -601.078
where: short stacking energy: -251.119
Base-Backbone interact. energy: -0.520
local terms energy: -270.864749
where:
bonds (distance) C4'-P energy: -43.102
bonds (distance) P-C4' energy: -55.473
flat angles C4'-P-C4' energy: -53.836
flat angles P-C4'-P energy: -43.644
tors. eta vs tors. theta energy: -74.810
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: 5, replica: 4
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -846.051871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.051871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.142991 (E_RNA)
where:
Base-Base interactions energy: -599.212
where: short stacking energy: -248.437
Base-Backbone interact. energy: -0.012
local terms energy: -247.918943
where:
bonds (distance) C4'-P energy: -37.044
bonds (distance) P-C4' energy: -43.733
flat angles C4'-P-C4' energy: -48.431
flat angles P-C4'-P energy: -44.863
tors. eta vs tors. theta energy: -73.847
Dist. restrs. and SS energy: 1.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -842.462901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.462901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.503321 (E_RNA)
where:
Base-Base interactions energy: -587.435
where: short stacking energy: -253.185
Base-Backbone interact. energy: -0.378
local terms energy: -256.690435
where:
bonds (distance) C4'-P energy: -41.931
bonds (distance) P-C4' energy: -52.798
flat angles C4'-P-C4' energy: -58.243
flat angles P-C4'-P energy: -32.363
tors. eta vs tors. theta energy: -71.355
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: 7, replica: 8
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -762.870450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.870450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.454062 (E_RNA)
where:
Base-Base interactions energy: -549.357
where: short stacking energy: -232.350
Base-Backbone interact. energy: 3.218
local terms energy: -218.314742
where:
bonds (distance) C4'-P energy: -40.871
bonds (distance) P-C4' energy: -35.850
flat angles C4'-P-C4' energy: -49.454
flat angles P-C4'-P energy: -28.857
tors. eta vs tors. theta energy: -63.283
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: 1
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -736.144324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.144324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.533430 (E_RNA)
where:
Base-Base interactions energy: -515.072
where: short stacking energy: -204.837
Base-Backbone interact. energy: -2.064
local terms energy: -221.398283
where:
bonds (distance) C4'-P energy: -37.682
bonds (distance) P-C4' energy: -45.516
flat angles C4'-P-C4' energy: -46.085
flat angles P-C4'-P energy: -27.260
tors. eta vs tors. theta energy: -64.854
Dist. restrs. and SS energy: 2.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -765.695418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.695418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.052318 (E_RNA)
where:
Base-Base interactions energy: -551.127
where: short stacking energy: -215.957
Base-Backbone interact. energy: 0.059
local terms energy: -214.984983
where:
bonds (distance) C4'-P energy: -39.349
bonds (distance) P-C4' energy: -42.986
flat angles C4'-P-C4' energy: -50.829
flat angles P-C4'-P energy: -23.569
tors. eta vs tors. theta energy: -58.251
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: 10, replica: 5
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -625.184719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.184719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.989505 (E_RNA)
where:
Base-Base interactions energy: -436.492
where: short stacking energy: -163.828
Base-Backbone interact. energy: -0.469
local terms energy: -190.028859
where:
bonds (distance) C4'-P energy: -35.504
bonds (distance) P-C4' energy: -36.210
flat angles C4'-P-C4' energy: -34.785
flat angles P-C4'-P energy: -29.554
tors. eta vs tors. theta energy: -53.974
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: 7
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -944.018728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.018728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.576048 (E_RNA)
where:
Base-Base interactions energy: -651.814
where: short stacking energy: -273.401
Base-Backbone interact. energy: -1.069
local terms energy: -291.693044
where:
bonds (distance) C4'-P energy: -49.511
bonds (distance) P-C4' energy: -58.762
flat angles C4'-P-C4' energy: -66.541
flat angles P-C4'-P energy: -34.823
tors. eta vs tors. theta energy: -82.057
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: 2, replica: 6
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -925.592076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.592076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.812769 (E_RNA)
where:
Base-Base interactions energy: -648.356
where: short stacking energy: -272.017
Base-Backbone interact. energy: -0.841
local terms energy: -276.615173
where:
bonds (distance) C4'-P energy: -51.441
bonds (distance) P-C4' energy: -42.771
flat angles C4'-P-C4' energy: -61.665
flat angles P-C4'-P energy: -45.561
tors. eta vs tors. theta energy: -75.178
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -890.948423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.948423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.841053 (E_RNA)
where:
Base-Base interactions energy: -623.324
where: short stacking energy: -235.012
Base-Backbone interact. energy: -1.102
local terms energy: -268.414746
where:
bonds (distance) C4'-P energy: -46.697
bonds (distance) P-C4' energy: -49.607
flat angles C4'-P-C4' energy: -52.647
flat angles P-C4'-P energy: -45.337
tors. eta vs tors. theta energy: -74.126
Dist. restrs. and SS energy: 1.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -876.201598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.201598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.744123 (E_RNA)
where:
Base-Base interactions energy: -611.334
where: short stacking energy: -258.418
Base-Backbone interact. energy: -1.020
local terms energy: -264.390343
where:
bonds (distance) C4'-P energy: -46.552
bonds (distance) P-C4' energy: -42.387
flat angles C4'-P-C4' energy: -54.749
flat angles P-C4'-P energy: -41.508
tors. eta vs tors. theta energy: -79.194
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -857.700521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.700521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.360816 (E_RNA)
where:
Base-Base interactions energy: -605.191
where: short stacking energy: -255.652
Base-Backbone interact. energy: -0.161
local terms energy: -253.008088
where:
bonds (distance) C4'-P energy: -44.205
bonds (distance) P-C4' energy: -42.694
flat angles C4'-P-C4' energy: -53.290
flat angles P-C4'-P energy: -38.484
tors. eta vs tors. theta energy: -74.336
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: 9
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -811.093384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.093384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.347421 (E_RNA)
where:
Base-Base interactions energy: -562.916
where: short stacking energy: -225.375
Base-Backbone interact. energy: -0.404
local terms energy: -249.026976
where:
bonds (distance) C4'-P energy: -47.256
bonds (distance) P-C4' energy: -49.575
flat angles C4'-P-C4' energy: -54.421
flat angles P-C4'-P energy: -36.852
tors. eta vs tors. theta energy: -60.923
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: 7, replica: 8
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -777.010161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.010161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.714738 (E_RNA)
where:
Base-Base interactions energy: -565.348
where: short stacking energy: -230.367
Base-Backbone interact. energy: -0.687
local terms energy: -211.680053
where:
bonds (distance) C4'-P energy: -23.240
bonds (distance) P-C4' energy: -38.130
flat angles C4'-P-C4' energy: -49.188
flat angles P-C4'-P energy: -30.855
tors. eta vs tors. theta energy: -70.267
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -712.136644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.136644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.194660 (E_RNA)
where:
Base-Base interactions energy: -512.411
where: short stacking energy: -195.716
Base-Backbone interact. energy: 2.681
local terms energy: -204.464665
where:
bonds (distance) C4'-P energy: -29.488
bonds (distance) P-C4' energy: -40.737
flat angles C4'-P-C4' energy: -43.693
flat angles P-C4'-P energy: -31.432
tors. eta vs tors. theta energy: -59.115
Dist. restrs. and SS energy: 2.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -726.958214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.958214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.785609 (E_RNA)
where:
Base-Base interactions energy: -525.868
where: short stacking energy: -214.074
Base-Backbone interact. energy: 1.014
local terms energy: -204.931566
where:
bonds (distance) C4'-P energy: -39.024
bonds (distance) P-C4' energy: -42.779
flat angles C4'-P-C4' energy: -46.903
flat angles P-C4'-P energy: -28.226
tors. eta vs tors. theta energy: -47.999
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: 10, replica: 5
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -633.883467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.883467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.592390 (E_RNA)
where:
Base-Base interactions energy: -441.764
where: short stacking energy: -175.372
Base-Backbone interact. energy: -0.956
local terms energy: -192.872126
where:
bonds (distance) C4'-P energy: -29.969
bonds (distance) P-C4' energy: -44.984
flat angles C4'-P-C4' energy: -45.083
flat angles P-C4'-P energy: -30.751
tors. eta vs tors. theta energy: -42.085
Dist. restrs. and SS energy: 1.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -926.652564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.652564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.205469 (E_RNA)
where:
Base-Base interactions energy: -654.252
where: short stacking energy: -282.385
Base-Backbone interact. energy: -0.292
local terms energy: -272.662291
where:
bonds (distance) C4'-P energy: -55.029
bonds (distance) P-C4' energy: -43.429
flat angles C4'-P-C4' energy: -60.847
flat angles P-C4'-P energy: -35.858
tors. eta vs tors. theta energy: -77.499
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: 2, replica: 10
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -904.926416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.926416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.228631 (E_RNA)
where:
Base-Base interactions energy: -647.614
where: short stacking energy: -266.267
Base-Backbone interact. energy: -1.360
local terms energy: -256.254963
where:
bonds (distance) C4'-P energy: -48.342
bonds (distance) P-C4' energy: -52.492
flat angles C4'-P-C4' energy: -51.403
flat angles P-C4'-P energy: -32.752
tors. eta vs tors. theta energy: -71.266
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -892.356474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.356474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.997330 (E_RNA)
where:
Base-Base interactions energy: -633.812
where: short stacking energy: -263.214
Base-Backbone interact. energy: -1.022
local terms energy: -258.163295
where:
bonds (distance) C4'-P energy: -41.001
bonds (distance) P-C4' energy: -41.193
flat angles C4'-P-C4' energy: -54.326
flat angles P-C4'-P energy: -42.626
tors. eta vs tors. theta energy: -79.018
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: 2
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -874.182707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.182707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.534049 (E_RNA)
where:
Base-Base interactions energy: -634.227
where: short stacking energy: -268.856
Base-Backbone interact. energy: -1.315
local terms energy: -238.992394
where:
bonds (distance) C4'-P energy: -44.393
bonds (distance) P-C4' energy: -41.274
flat angles C4'-P-C4' energy: -48.483
flat angles P-C4'-P energy: -32.641
tors. eta vs tors. theta energy: -72.201
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: 5, replica: 4
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -870.130796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.130796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.203557 (E_RNA)
where:
Base-Base interactions energy: -630.530
where: short stacking energy: -258.491
Base-Backbone interact. energy: -0.426
local terms energy: -240.247761
where:
bonds (distance) C4'-P energy: -43.384
bonds (distance) P-C4' energy: -39.400
flat angles C4'-P-C4' energy: -52.363
flat angles P-C4'-P energy: -34.527
tors. eta vs tors. theta energy: -70.575
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: 8
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -800.090144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.090144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.794642 (E_RNA)
where:
Base-Base interactions energy: -568.339
where: short stacking energy: -226.374
Base-Backbone interact. energy: -0.925
local terms energy: -231.530696
where:
bonds (distance) C4'-P energy: -39.258
bonds (distance) P-C4' energy: -50.752
flat angles C4'-P-C4' energy: -47.085
flat angles P-C4'-P energy: -40.681
tors. eta vs tors. theta energy: -53.755
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: 7, replica: 9
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -782.892845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.892845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.903821 (E_RNA)
where:
Base-Base interactions energy: -557.887
where: short stacking energy: -234.615
Base-Backbone interact. energy: 1.670
local terms energy: -227.687168
where:
bonds (distance) C4'-P energy: -40.252
bonds (distance) P-C4' energy: -37.702
flat angles C4'-P-C4' energy: -51.591
flat angles P-C4'-P energy: -34.481
tors. eta vs tors. theta energy: -63.661
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -714.820472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.820472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.689600 (E_RNA)
where:
Base-Base interactions energy: -500.369
where: short stacking energy: -210.191
Base-Backbone interact. energy: -0.114
local terms energy: -216.206679
where:
bonds (distance) C4'-P energy: -35.813
bonds (distance) P-C4' energy: -47.004
flat angles C4'-P-C4' energy: -53.677
flat angles P-C4'-P energy: -30.629
tors. eta vs tors. theta energy: -49.083
Dist. restrs. and SS energy: 1.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -700.215391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.215391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.948797 (E_RNA)
where:
Base-Base interactions energy: -505.194
where: short stacking energy: -184.246
Base-Backbone interact. energy: 0.954
local terms energy: -197.708149
where:
bonds (distance) C4'-P energy: -27.767
bonds (distance) P-C4' energy: -45.372
flat angles C4'-P-C4' energy: -44.745
flat angles P-C4'-P energy: -30.830
tors. eta vs tors. theta energy: -48.993
Dist. restrs. and SS energy: 1.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -618.498651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.498651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.148465 (E_RNA)
where:
Base-Base interactions energy: -438.421
where: short stacking energy: -160.591
Base-Backbone interact. energy: -0.791
local terms energy: -181.935982
where:
bonds (distance) C4'-P energy: -39.282
bonds (distance) P-C4' energy: -47.906
flat angles C4'-P-C4' energy: -36.812
flat angles P-C4'-P energy: -29.013
tors. eta vs tors. theta energy: -28.923
Dist. restrs. and SS energy: 2.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -915.759283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.759283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.078055 (E_RNA)
where:
Base-Base interactions energy: -637.705
where: short stacking energy: -261.459
Base-Backbone interact. energy: -0.248
local terms energy: -278.124940
where:
bonds (distance) C4'-P energy: -53.843
bonds (distance) P-C4' energy: -52.637
flat angles C4'-P-C4' energy: -53.785
flat angles P-C4'-P energy: -42.323
tors. eta vs tors. theta energy: -75.537
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: 7
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -919.618989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.618989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.194377 (E_RNA)
where:
Base-Base interactions energy: -647.279
where: short stacking energy: -274.173
Base-Backbone interact. energy: 0.110
local terms energy: -273.024721
where:
bonds (distance) C4'-P energy: -40.035
bonds (distance) P-C4' energy: -56.978
flat angles C4'-P-C4' energy: -56.787
flat angles P-C4'-P energy: -43.370
tors. eta vs tors. theta energy: -75.856
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: 6
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -888.339306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.339306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.516416 (E_RNA)
where:
Base-Base interactions energy: -632.011
where: short stacking energy: -259.048
Base-Backbone interact. energy: -1.212
local terms energy: -255.292972
where:
bonds (distance) C4'-P energy: -51.710
bonds (distance) P-C4' energy: -46.396
flat angles C4'-P-C4' energy: -56.338
flat angles P-C4'-P energy: -28.892
tors. eta vs tors. theta energy: -71.958
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -870.629107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.629107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.911442 (E_RNA)
where:
Base-Base interactions energy: -621.956
where: short stacking energy: -253.458
Base-Backbone interact. energy: -0.405
local terms energy: -248.550056
where:
bonds (distance) C4'-P energy: -43.084
bonds (distance) P-C4' energy: -54.447
flat angles C4'-P-C4' energy: -49.584
flat angles P-C4'-P energy: -27.505
tors. eta vs tors. theta energy: -73.930
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -873.503836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.503836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.653829 (E_RNA)
where:
Base-Base interactions energy: -625.780
where: short stacking energy: -261.406
Base-Backbone interact. energy: -0.521
local terms energy: -248.353515
where:
bonds (distance) C4'-P energy: -42.785
bonds (distance) P-C4' energy: -45.094
flat angles C4'-P-C4' energy: -50.352
flat angles P-C4'-P energy: -37.428
tors. eta vs tors. theta energy: -72.695
Dist. restrs. and SS energy: 1.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -794.845550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.845550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.772474 (E_RNA)
where:
Base-Base interactions energy: -554.191
where: short stacking energy: -222.958
Base-Backbone interact. energy: -0.190
local terms energy: -241.390968
where:
bonds (distance) C4'-P energy: -50.098
bonds (distance) P-C4' energy: -45.523
flat angles C4'-P-C4' energy: -53.499
flat angles P-C4'-P energy: -30.749
tors. eta vs tors. theta energy: -61.522
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: 9
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -773.949151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.949151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.484935 (E_RNA)
where:
Base-Base interactions energy: -547.726
where: short stacking energy: -226.508
Base-Backbone interact. energy: -0.120
local terms energy: -226.638060
where:
bonds (distance) C4'-P energy: -46.180
bonds (distance) P-C4' energy: -46.856
flat angles C4'-P-C4' energy: -55.629
flat angles P-C4'-P energy: -20.919
tors. eta vs tors. theta energy: -57.054
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: 8, replica: 1
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -732.605117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.605117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.604112 (E_RNA)
where:
Base-Base interactions energy: -521.817
where: short stacking energy: -214.824
Base-Backbone interact. energy: 1.472
local terms energy: -215.259430
where:
bonds (distance) C4'-P energy: -50.119
bonds (distance) P-C4' energy: -42.026
flat angles C4'-P-C4' energy: -47.233
flat angles P-C4'-P energy: -30.093
tors. eta vs tors. theta energy: -45.789
Dist. restrs. and SS energy: 2.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -729.212216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.212216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.938551 (E_RNA)
where:
Base-Base interactions energy: -526.602
where: short stacking energy: -208.730
Base-Backbone interact. energy: -0.569
local terms energy: -203.767943
where:
bonds (distance) C4'-P energy: -41.240
bonds (distance) P-C4' energy: -33.026
flat angles C4'-P-C4' energy: -45.782
flat angles P-C4'-P energy: -27.673
tors. eta vs tors. theta energy: -56.048
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: 10, replica: 5
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -649.716406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.716406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.424206 (E_RNA)
where:
Base-Base interactions energy: -462.510
where: short stacking energy: -167.164
Base-Backbone interact. energy: -0.594
local terms energy: -188.319949
where:
bonds (distance) C4'-P energy: -44.669
bonds (distance) P-C4' energy: -50.100
flat angles C4'-P-C4' energy: -35.392
flat angles P-C4'-P energy: -25.907
tors. eta vs tors. theta energy: -32.252
Dist. restrs. and SS energy: 1.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -918.364213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.364213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.339531 (E_RNA)
where:
Base-Base interactions energy: -641.965
where: short stacking energy: -266.993
Base-Backbone interact. energy: -0.746
local terms energy: -276.628491
where:
bonds (distance) C4'-P energy: -57.081
bonds (distance) P-C4' energy: -51.612
flat angles C4'-P-C4' energy: -59.129
flat angles P-C4'-P energy: -36.666
tors. eta vs tors. theta energy: -72.139
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: 2, replica: 7
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -911.333730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.333730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.162755 (E_RNA)
where:
Base-Base interactions energy: -624.679
where: short stacking energy: -260.302
Base-Backbone interact. energy: -0.575
local terms energy: -286.908810
where:
bonds (distance) C4'-P energy: -56.698
bonds (distance) P-C4' energy: -50.601
flat angles C4'-P-C4' energy: -57.105
flat angles P-C4'-P energy: -45.541
tors. eta vs tors. theta energy: -76.964
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: 6
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -865.469830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.469830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.762710 (E_RNA)
where:
Base-Base interactions energy: -598.453
where: short stacking energy: -238.195
Base-Backbone interact. energy: -1.018
local terms energy: -266.292590
where:
bonds (distance) C4'-P energy: -41.227
bonds (distance) P-C4' energy: -56.745
flat angles C4'-P-C4' energy: -55.460
flat angles P-C4'-P energy: -43.711
tors. eta vs tors. theta energy: -69.150
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -864.450884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.450884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.242393 (E_RNA)
where:
Base-Base interactions energy: -615.989
where: short stacking energy: -250.859
Base-Backbone interact. energy: -0.243
local terms energy: -249.010270
where:
bonds (distance) C4'-P energy: -47.732
bonds (distance) P-C4' energy: -48.586
flat angles C4'-P-C4' energy: -47.140
flat angles P-C4'-P energy: -35.180
tors. eta vs tors. theta energy: -70.373
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: 5, replica: 2
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -852.243369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.243369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.562360 (E_RNA)
where:
Base-Base interactions energy: -613.965
where: short stacking energy: -258.605
Base-Backbone interact. energy: -0.626
local terms energy: -237.971787
where:
bonds (distance) C4'-P energy: -47.075
bonds (distance) P-C4' energy: -41.990
flat angles C4'-P-C4' energy: -51.118
flat angles P-C4'-P energy: -22.108
tors. eta vs tors. theta energy: -75.681
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: 6, replica: 8
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -806.186801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.186801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.853036 (E_RNA)
where:
Base-Base interactions energy: -567.987
where: short stacking energy: -220.267
Base-Backbone interact. energy: -1.297
local terms energy: -237.568454
where:
bonds (distance) C4'-P energy: -33.934
bonds (distance) P-C4' energy: -54.650
flat angles C4'-P-C4' energy: -48.514
flat angles P-C4'-P energy: -33.589
tors. eta vs tors. theta energy: -66.882
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: 7, replica: 9
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -803.826747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.826747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.724603 (E_RNA)
where:
Base-Base interactions energy: -582.225
where: short stacking energy: -235.098
Base-Backbone interact. energy: -1.152
local terms energy: -221.347048
where:
bonds (distance) C4'-P energy: -41.014
bonds (distance) P-C4' energy: -44.612
flat angles C4'-P-C4' energy: -44.239
flat angles P-C4'-P energy: -28.976
tors. eta vs tors. theta energy: -62.506
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: 8, replica: 1
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -732.868539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.868539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.647128 (E_RNA)
where:
Base-Base interactions energy: -511.673
where: short stacking energy: -201.162
Base-Backbone interact. energy: -1.592
local terms energy: -222.381980
where:
bonds (distance) C4'-P energy: -45.036
bonds (distance) P-C4' energy: -46.144
flat angles C4'-P-C4' energy: -48.725
flat angles P-C4'-P energy: -26.918
tors. eta vs tors. theta energy: -55.558
Dist. restrs. and SS energy: 2.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -735.951139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.951139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.419647 (E_RNA)
where:
Base-Base interactions energy: -522.519
where: short stacking energy: -201.473
Base-Backbone interact. energy: -1.261
local terms energy: -212.639814
where:
bonds (distance) C4'-P energy: -40.426
bonds (distance) P-C4' energy: -43.551
flat angles C4'-P-C4' energy: -43.518
flat angles P-C4'-P energy: -36.293
tors. eta vs tors. theta energy: -48.852
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: 10, replica: 5
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -667.393014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.393014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.386439 (E_RNA)
where:
Base-Base interactions energy: -488.670
where: short stacking energy: -209.756
Base-Backbone interact. energy: 1.973
local terms energy: -182.689789
where:
bonds (distance) C4'-P energy: -34.371
bonds (distance) P-C4' energy: -39.453
flat angles C4'-P-C4' energy: -38.396
flat angles P-C4'-P energy: -24.243
tors. eta vs tors. theta energy: -46.227
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: 1, replica: 7
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -927.149415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.149415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.568037 (E_RNA)
where:
Base-Base interactions energy: -654.229
where: short stacking energy: -271.560
Base-Backbone interact. energy: 0.739
local terms energy: -274.077528
where:
bonds (distance) C4'-P energy: -44.245
bonds (distance) P-C4' energy: -55.381
flat angles C4'-P-C4' energy: -63.130
flat angles P-C4'-P energy: -39.247
tors. eta vs tors. theta energy: -72.075
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -905.983078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.983078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.423326 (E_RNA)
where:
Base-Base interactions energy: -638.430
where: short stacking energy: -259.986
Base-Backbone interact. energy: -2.074
local terms energy: -265.918739
where:
bonds (distance) C4'-P energy: -47.881
bonds (distance) P-C4' energy: -49.059
flat angles C4'-P-C4' energy: -60.382
flat angles P-C4'-P energy: -39.114
tors. eta vs tors. theta energy: -69.482
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -882.961068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.961068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.949267 (E_RNA)
where:
Base-Base interactions energy: -612.717
where: short stacking energy: -254.916
Base-Backbone interact. energy: -0.185
local terms energy: -271.047468
where:
bonds (distance) C4'-P energy: -52.553
bonds (distance) P-C4' energy: -53.602
flat angles C4'-P-C4' energy: -49.283
flat angles P-C4'-P energy: -41.274
tors. eta vs tors. theta energy: -74.335
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: 4, replica: 6
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -859.155033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.155033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.639521 (E_RNA)
where:
Base-Base interactions energy: -603.904
where: short stacking energy: -257.108
Base-Backbone interact. energy: -0.027
local terms energy: -255.708479
where:
bonds (distance) C4'-P energy: -40.256
bonds (distance) P-C4' energy: -50.364
flat angles C4'-P-C4' energy: -53.120
flat angles P-C4'-P energy: -38.336
tors. eta vs tors. theta energy: -73.634
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: 5, replica: 8
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -824.541551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.541551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.068707 (E_RNA)
where:
Base-Base interactions energy: -584.102
where: short stacking energy: -232.245
Base-Backbone interact. energy: -0.139
local terms energy: -240.827679
where:
bonds (distance) C4'-P energy: -44.317
bonds (distance) P-C4' energy: -46.956
flat angles C4'-P-C4' energy: -48.441
flat angles P-C4'-P energy: -34.964
tors. eta vs tors. theta energy: -66.149
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: 6, replica: 2
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -836.358229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.358229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.124683 (E_RNA)
where:
Base-Base interactions energy: -594.555
where: short stacking energy: -246.184
Base-Backbone interact. energy: -0.967
local terms energy: -241.603090
where:
bonds (distance) C4'-P energy: -36.896
bonds (distance) P-C4' energy: -42.514
flat angles C4'-P-C4' energy: -52.319
flat angles P-C4'-P energy: -36.713
tors. eta vs tors. theta energy: -73.162
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: 9
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -776.337302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.337302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.990651 (E_RNA)
where:
Base-Base interactions energy: -557.715
where: short stacking energy: -218.793
Base-Backbone interact. energy: -0.684
local terms energy: -218.592386
where:
bonds (distance) C4'-P energy: -39.638
bonds (distance) P-C4' energy: -44.490
flat angles C4'-P-C4' energy: -43.630
flat angles P-C4'-P energy: -24.170
tors. eta vs tors. theta energy: -66.663
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: 8, replica: 1
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -730.803364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.803364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.855311 (E_RNA)
where:
Base-Base interactions energy: -520.641
where: short stacking energy: -194.228
Base-Backbone interact. energy: 0.013
local terms energy: -212.226722
where:
bonds (distance) C4'-P energy: -37.450
bonds (distance) P-C4' energy: -39.104
flat angles C4'-P-C4' energy: -52.907
flat angles P-C4'-P energy: -28.604
tors. eta vs tors. theta energy: -54.161
Dist. restrs. and SS energy: 2.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -717.229911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.229911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.640546 (E_RNA)
where:
Base-Base interactions energy: -501.785
where: short stacking energy: -199.340
Base-Backbone interact. energy: -0.492
local terms energy: -215.363382
where:
bonds (distance) C4'-P energy: -48.102
bonds (distance) P-C4' energy: -40.445
flat angles C4'-P-C4' energy: -45.950
flat angles P-C4'-P energy: -29.180
tors. eta vs tors. theta energy: -51.686
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: 10, replica: 5
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -689.106575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.106575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.499728 (E_RNA)
where:
Base-Base interactions energy: -498.260
where: short stacking energy: -198.105
Base-Backbone interact. energy: 0.985
local terms energy: -193.224855
where:
bonds (distance) C4'-P energy: -26.317
bonds (distance) P-C4' energy: -41.601
flat angles C4'-P-C4' energy: -46.660
flat angles P-C4'-P energy: -20.612
tors. eta vs tors. theta energy: -58.035
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: 1, replica: 7
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -920.481641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.481641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.908881 (E_RNA)
where:
Base-Base interactions energy: -659.829
where: short stacking energy: -276.759
Base-Backbone interact. energy: -0.560
local terms energy: -260.519448
where:
bonds (distance) C4'-P energy: -38.443
bonds (distance) P-C4' energy: -52.684
flat angles C4'-P-C4' energy: -53.038
flat angles P-C4'-P energy: -36.732
tors. eta vs tors. theta energy: -79.622
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -903.814956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.814956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.982642 (E_RNA)
where:
Base-Base interactions energy: -622.038
where: short stacking energy: -258.235
Base-Backbone interact. energy: -0.602
local terms energy: -281.342515
where:
bonds (distance) C4'-P energy: -50.067
bonds (distance) P-C4' energy: -53.692
flat angles C4'-P-C4' energy: -55.334
flat angles P-C4'-P energy: -39.312
tors. eta vs tors. theta energy: -82.938
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -884.888147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.888147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.561125 (E_RNA)
where:
Base-Base interactions energy: -620.117
where: short stacking energy: -249.982
Base-Backbone interact. energy: -2.361
local terms energy: -263.083768
where:
bonds (distance) C4'-P energy: -45.451
bonds (distance) P-C4' energy: -50.252
flat angles C4'-P-C4' energy: -56.916
flat angles P-C4'-P energy: -39.745
tors. eta vs tors. theta energy: -70.720
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: 6
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -891.934212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.934212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.436648 (E_RNA)
where:
Base-Base interactions energy: -618.540
where: short stacking energy: -260.373
Base-Backbone interact. energy: -0.910
local terms energy: -272.986319
where:
bonds (distance) C4'-P energy: -44.474
bonds (distance) P-C4' energy: -53.799
flat angles C4'-P-C4' energy: -50.964
flat angles P-C4'-P energy: -41.018
tors. eta vs tors. theta energy: -82.731
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: 5, replica: 8
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -836.698014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.698014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.321048 (E_RNA)
where:
Base-Base interactions energy: -590.417
where: short stacking energy: -247.295
Base-Backbone interact. energy: -0.213
local terms energy: -246.691661
where:
bonds (distance) C4'-P energy: -38.879
bonds (distance) P-C4' energy: -51.890
flat angles C4'-P-C4' energy: -50.864
flat angles P-C4'-P energy: -32.741
tors. eta vs tors. theta energy: -72.319
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: 6, replica: 9
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -799.306697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.306697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.251334 (E_RNA)
where:
Base-Base interactions energy: -570.406
where: short stacking energy: -227.451
Base-Backbone interact. energy: -0.185
local terms energy: -229.659812
where:
bonds (distance) C4'-P energy: -42.253
bonds (distance) P-C4' energy: -48.670
flat angles C4'-P-C4' energy: -47.852
flat angles P-C4'-P energy: -30.462
tors. eta vs tors. theta energy: -60.422
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: 2
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -818.293949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.293949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.567496 (E_RNA)
where:
Base-Base interactions energy: -551.818
where: short stacking energy: -229.779
Base-Backbone interact. energy: -1.770
local terms energy: -265.979463
where:
bonds (distance) C4'-P energy: -50.195
bonds (distance) P-C4' energy: -47.339
flat angles C4'-P-C4' energy: -60.125
flat angles P-C4'-P energy: -35.890
tors. eta vs tors. theta energy: -72.430
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: 8, replica: 3
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -721.343059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.343059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.840104 (E_RNA)
where:
Base-Base interactions energy: -521.011
where: short stacking energy: -208.722
Base-Backbone interact. energy: 0.410
local terms energy: -202.239047
where:
bonds (distance) C4'-P energy: -32.497
bonds (distance) P-C4' energy: -45.340
flat angles C4'-P-C4' energy: -40.141
flat angles P-C4'-P energy: -31.813
tors. eta vs tors. theta energy: -52.449
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: 9, replica: 1
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -750.885625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.885625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.097980 (E_RNA)
where:
Base-Base interactions energy: -524.301
where: short stacking energy: -223.593
Base-Backbone interact. energy: 1.261
local terms energy: -232.057950
where:
bonds (distance) C4'-P energy: -42.678
bonds (distance) P-C4' energy: -45.648
flat angles C4'-P-C4' energy: -54.124
flat angles P-C4'-P energy: -33.537
tors. eta vs tors. theta energy: -56.071
Dist. restrs. and SS energy: 4.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -649.872105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.872105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.317903 (E_RNA)
where:
Base-Base interactions energy: -450.830
where: short stacking energy: -167.680
Base-Backbone interact. energy: -1.839
local terms energy: -198.649182
where:
bonds (distance) C4'-P energy: -30.974
bonds (distance) P-C4' energy: -39.599
flat angles C4'-P-C4' energy: -51.952
flat angles P-C4'-P energy: -33.202
tors. eta vs tors. theta energy: -42.922
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: 1, replica: 7
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -934.879089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.879089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.504592 (E_RNA)
where:
Base-Base interactions energy: -650.308
where: short stacking energy: -257.127
Base-Backbone interact. energy: -0.373
local terms energy: -284.823108
where:
bonds (distance) C4'-P energy: -56.491
bonds (distance) P-C4' energy: -53.301
flat angles C4'-P-C4' energy: -55.740
flat angles P-C4'-P energy: -46.171
tors. eta vs tors. theta energy: -73.121
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: 4
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -895.659723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.659723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.875745 (E_RNA)
where:
Base-Base interactions energy: -653.865
where: short stacking energy: -270.252
Base-Backbone interact. energy: -0.440
local terms energy: -241.570810
where:
bonds (distance) C4'-P energy: -44.526
bonds (distance) P-C4' energy: -33.323
flat angles C4'-P-C4' energy: -49.188
flat angles P-C4'-P energy: -32.550
tors. eta vs tors. theta energy: -81.983
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -888.389959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.389959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.624684 (E_RNA)
where:
Base-Base interactions energy: -615.294
where: short stacking energy: -250.365
Base-Backbone interact. energy: -0.013
local terms energy: -273.317554
where:
bonds (distance) C4'-P energy: -53.486
bonds (distance) P-C4' energy: -52.222
flat angles C4'-P-C4' energy: -59.029
flat angles P-C4'-P energy: -36.135
tors. eta vs tors. theta energy: -72.446
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -867.627354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.627354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.219391 (E_RNA)
where:
Base-Base interactions energy: -602.953
where: short stacking energy: -250.597
Base-Backbone interact. energy: -1.804
local terms energy: -263.462556
where:
bonds (distance) C4'-P energy: -42.596
bonds (distance) P-C4' energy: -50.165
flat angles C4'-P-C4' energy: -59.141
flat angles P-C4'-P energy: -38.763
tors. eta vs tors. theta energy: -72.797
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: 5, replica: 8
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -867.271198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.271198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.341666 (E_RNA)
where:
Base-Base interactions energy: -618.977
where: short stacking energy: -244.220
Base-Backbone interact. energy: -1.077
local terms energy: -248.287870
where:
bonds (distance) C4'-P energy: -41.831
bonds (distance) P-C4' energy: -48.039
flat angles C4'-P-C4' energy: -51.174
flat angles P-C4'-P energy: -35.545
tors. eta vs tors. theta energy: -71.699
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: 396
Temperature: 1.150000
Total energy: -774.979205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.979205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.833046 (E_RNA)
where:
Base-Base interactions energy: -558.635
where: short stacking energy: -218.967
Base-Backbone interact. energy: -0.611
local terms energy: -216.586897
where:
bonds (distance) C4'-P energy: -38.515
bonds (distance) P-C4' energy: -39.782
flat angles C4'-P-C4' energy: -45.615
flat angles P-C4'-P energy: -31.290
tors. eta vs tors. theta energy: -61.386
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: 7, replica: 3
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -754.824991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.824991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.353339 (E_RNA)
where:
Base-Base interactions energy: -541.362
where: short stacking energy: -217.217
Base-Backbone interact. energy: -0.576
local terms energy: -217.415241
where:
bonds (distance) C4'-P energy: -29.649
bonds (distance) P-C4' energy: -51.166
flat angles C4'-P-C4' energy: -53.439
flat angles P-C4'-P energy: -30.399
tors. eta vs tors. theta energy: -52.763
Dist. restrs. and SS energy: 4.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -806.287750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.287750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.676103 (E_RNA)
where:
Base-Base interactions energy: -570.050
where: short stacking energy: -230.514
Base-Backbone interact. energy: -0.976
local terms energy: -235.650158
where:
bonds (distance) C4'-P energy: -36.321
bonds (distance) P-C4' energy: -41.905
flat angles C4'-P-C4' energy: -50.128
flat angles P-C4'-P energy: -32.827
tors. eta vs tors. theta energy: -74.469
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: 9, replica: 1
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -729.837903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.837903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.798497 (E_RNA)
where:
Base-Base interactions energy: -520.598
where: short stacking energy: -203.710
Base-Backbone interact. energy: -1.014
local terms energy: -209.186370
where:
bonds (distance) C4'-P energy: -36.992
bonds (distance) P-C4' energy: -40.408
flat angles C4'-P-C4' energy: -47.534
flat angles P-C4'-P energy: -31.755
tors. eta vs tors. theta energy: -52.497
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: 10, replica: 5
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -695.192474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.192474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.865009 (E_RNA)
where:
Base-Base interactions energy: -522.446
where: short stacking energy: -200.294
Base-Backbone interact. energy: -0.037
local terms energy: -173.382283
where:
bonds (distance) C4'-P energy: -33.800
bonds (distance) P-C4' energy: -28.987
flat angles C4'-P-C4' energy: -49.635
flat angles P-C4'-P energy: -20.439
tors. eta vs tors. theta energy: -40.520
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: 1, replica: 7
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -933.429169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.429169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.984387 (E_RNA)
where:
Base-Base interactions energy: -648.576
where: short stacking energy: -278.759
Base-Backbone interact. energy: -0.097
local terms energy: -285.311335
where:
bonds (distance) C4'-P energy: -46.534
bonds (distance) P-C4' energy: -49.340
flat angles C4'-P-C4' energy: -59.200
flat angles P-C4'-P energy: -43.992
tors. eta vs tors. theta energy: -86.245
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -904.121361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.121361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.754480 (E_RNA)
where:
Base-Base interactions energy: -634.243
where: short stacking energy: -270.886
Base-Backbone interact. energy: -0.226
local terms energy: -270.284998
where:
bonds (distance) C4'-P energy: -43.456
bonds (distance) P-C4' energy: -48.814
flat angles C4'-P-C4' energy: -57.640
flat angles P-C4'-P energy: -40.538
tors. eta vs tors. theta energy: -79.837
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: 4
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -878.751629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.751629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.195155 (E_RNA)
where:
Base-Base interactions energy: -619.457
where: short stacking energy: -269.989
Base-Backbone interact. energy: 1.345
local terms energy: -261.082839
where:
bonds (distance) C4'-P energy: -45.658
bonds (distance) P-C4' energy: -49.047
flat angles C4'-P-C4' energy: -53.477
flat angles P-C4'-P energy: -33.006
tors. eta vs tors. theta energy: -79.895
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -876.611407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.611407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.433628 (E_RNA)
where:
Base-Base interactions energy: -628.315
where: short stacking energy: -240.564
Base-Backbone interact. energy: -1.448
local terms energy: -247.670632
where:
bonds (distance) C4'-P energy: -44.634
bonds (distance) P-C4' energy: -50.049
flat angles C4'-P-C4' energy: -56.567
flat angles P-C4'-P energy: -29.649
tors. eta vs tors. theta energy: -66.771
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: 5, replica: 10
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -869.880309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.880309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.120269 (E_RNA)
where:
Base-Base interactions energy: -617.706
where: short stacking energy: -255.131
Base-Backbone interact. energy: -0.562
local terms energy: -251.851533
where:
bonds (distance) C4'-P energy: -39.285
bonds (distance) P-C4' energy: -46.376
flat angles C4'-P-C4' energy: -54.401
flat angles P-C4'-P energy: -40.785
tors. eta vs tors. theta energy: -71.005
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -780.188435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.188435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.976332 (E_RNA)
where:
Base-Base interactions energy: -545.981
where: short stacking energy: -229.184
Base-Backbone interact. energy: -0.516
local terms energy: -234.479344
where:
bonds (distance) C4'-P energy: -42.047
bonds (distance) P-C4' energy: -37.652
flat angles C4'-P-C4' energy: -51.451
flat angles P-C4'-P energy: -37.648
tors. eta vs tors. theta energy: -65.680
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: 7, replica: 9
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -765.815006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.815006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.978910 (E_RNA)
where:
Base-Base interactions energy: -533.260
where: short stacking energy: -214.570
Base-Backbone interact. energy: 0.388
local terms energy: -234.106705
where:
bonds (distance) C4'-P energy: -44.624
bonds (distance) P-C4' energy: -45.993
flat angles C4'-P-C4' energy: -47.908
flat angles P-C4'-P energy: -35.110
tors. eta vs tors. theta energy: -60.472
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: 8, replica: 2
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -782.305992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.305992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.851415 (E_RNA)
where:
Base-Base interactions energy: -554.783
where: short stacking energy: -228.665
Base-Backbone interact. energy: -0.230
local terms energy: -228.838238
where:
bonds (distance) C4'-P energy: -43.968
bonds (distance) P-C4' energy: -46.929
flat angles C4'-P-C4' energy: -54.170
flat angles P-C4'-P energy: -16.990
tors. eta vs tors. theta energy: -66.782
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: 9, replica: 1
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -714.935561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.935561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.924845 (E_RNA)
where:
Base-Base interactions energy: -492.726
where: short stacking energy: -199.423
Base-Backbone interact. energy: -1.404
local terms energy: -222.794270
where:
bonds (distance) C4'-P energy: -46.270
bonds (distance) P-C4' energy: -43.991
flat angles C4'-P-C4' energy: -56.003
flat angles P-C4'-P energy: -26.139
tors. eta vs tors. theta energy: -50.391
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: 5
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -678.249267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.249267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.050614 (E_RNA)
where:
Base-Base interactions energy: -490.276
where: short stacking energy: -190.932
Base-Backbone interact. energy: 1.103
local terms energy: -189.877217
where:
bonds (distance) C4'-P energy: -33.883
bonds (distance) P-C4' energy: -30.308
flat angles C4'-P-C4' energy: -47.753
flat angles P-C4'-P energy: -31.611
tors. eta vs tors. theta energy: -46.321
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -927.129784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.129784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.289290 (E_RNA)
where:
Base-Base interactions energy: -646.059
where: short stacking energy: -266.174
Base-Backbone interact. energy: -0.596
local terms energy: -281.634906
where:
bonds (distance) C4'-P energy: -52.192
bonds (distance) P-C4' energy: -52.628
flat angles C4'-P-C4' energy: -57.615
flat angles P-C4'-P energy: -40.624
tors. eta vs tors. theta energy: -78.576
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: 2, replica: 7
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -904.245324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.245324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.739842 (E_RNA)
where:
Base-Base interactions energy: -630.207
where: short stacking energy: -259.920
Base-Backbone interact. energy: 0.255
local terms energy: -274.787625
where:
bonds (distance) C4'-P energy: -48.724
bonds (distance) P-C4' energy: -51.711
flat angles C4'-P-C4' energy: -60.758
flat angles P-C4'-P energy: -32.396
tors. eta vs tors. theta energy: -81.199
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -911.546487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.546487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.627638 (E_RNA)
where:
Base-Base interactions energy: -640.933
where: short stacking energy: -280.764
Base-Backbone interact. energy: -0.082
local terms energy: -271.613485
where:
bonds (distance) C4'-P energy: -49.995
bonds (distance) P-C4' energy: -49.943
flat angles C4'-P-C4' energy: -53.766
flat angles P-C4'-P energy: -37.300
tors. eta vs tors. theta energy: -80.610
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: 8
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -853.331595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.331595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.562175 (E_RNA)
where:
Base-Base interactions energy: -601.243
where: short stacking energy: -257.538
Base-Backbone interact. energy: -0.057
local terms energy: -253.261769
where:
bonds (distance) C4'-P energy: -47.113
bonds (distance) P-C4' energy: -44.404
flat angles C4'-P-C4' energy: -55.745
flat angles P-C4'-P energy: -30.883
tors. eta vs tors. theta energy: -75.116
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: 5, replica: 10
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -846.708578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.708578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.587428 (E_RNA)
where:
Base-Base interactions energy: -594.781
where: short stacking energy: -245.613
Base-Backbone interact. energy: -0.171
local terms energy: -252.634957
where:
bonds (distance) C4'-P energy: -48.268
bonds (distance) P-C4' energy: -42.804
flat angles C4'-P-C4' energy: -51.078
flat angles P-C4'-P energy: -37.466
tors. eta vs tors. theta energy: -73.019
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -775.760165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.760165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.375250 (E_RNA)
where:
Base-Base interactions energy: -558.637
where: short stacking energy: -234.093
Base-Backbone interact. energy: -0.481
local terms energy: -217.256925
where:
bonds (distance) C4'-P energy: -37.969
bonds (distance) P-C4' energy: -36.194
flat angles C4'-P-C4' energy: -54.508
flat angles P-C4'-P energy: -26.580
tors. eta vs tors. theta energy: -62.006
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: 7, replica: 2
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -794.960233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.960233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.132440 (E_RNA)
where:
Base-Base interactions energy: -558.614
where: short stacking energy: -223.897
Base-Backbone interact. energy: 1.917
local terms energy: -239.435369
where:
bonds (distance) C4'-P energy: -48.158
bonds (distance) P-C4' energy: -42.903
flat angles C4'-P-C4' energy: -46.475
flat angles P-C4'-P energy: -33.156
tors. eta vs tors. theta energy: -68.743
Dist. restrs. and SS energy: 1.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -751.851712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.851712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.698352 (E_RNA)
where:
Base-Base interactions energy: -534.368
where: short stacking energy: -205.154
Base-Backbone interact. energy: -1.599
local terms energy: -216.731271
where:
bonds (distance) C4'-P energy: -40.331
bonds (distance) P-C4' energy: -41.948
flat angles C4'-P-C4' energy: -49.778
flat angles P-C4'-P energy: -30.608
tors. eta vs tors. theta energy: -54.066
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: 9, replica: 1
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -705.204813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.204813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.433443 (E_RNA)
where:
Base-Base interactions energy: -495.195
where: short stacking energy: -201.370
Base-Backbone interact. energy: -1.233
local terms energy: -223.005124
where:
bonds (distance) C4'-P energy: -46.746
bonds (distance) P-C4' energy: -38.045
flat angles C4'-P-C4' energy: -46.334
flat angles P-C4'-P energy: -39.082
tors. eta vs tors. theta energy: -52.799
Dist. restrs. and SS energy: 14.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -711.336654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.336654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.463601 (E_RNA)
where:
Base-Base interactions energy: -513.832
where: short stacking energy: -217.638
Base-Backbone interact. energy: -0.592
local terms energy: -198.039089
where:
bonds (distance) C4'-P energy: -44.875
bonds (distance) P-C4' energy: -32.316
flat angles C4'-P-C4' energy: -40.917
flat angles P-C4'-P energy: -16.650
tors. eta vs tors. theta energy: -63.282
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -922.119888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.119888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.419775 (E_RNA)
where:
Base-Base interactions energy: -644.621
where: short stacking energy: -262.232
Base-Backbone interact. energy: -1.603
local terms energy: -276.196120
where:
bonds (distance) C4'-P energy: -41.240
bonds (distance) P-C4' energy: -54.409
flat angles C4'-P-C4' energy: -61.659
flat angles P-C4'-P energy: -40.153
tors. eta vs tors. theta energy: -78.735
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -903.463461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.463461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.978685 (E_RNA)
where:
Base-Base interactions energy: -634.069
where: short stacking energy: -257.533
Base-Backbone interact. energy: -0.253
local terms energy: -269.656691
where:
bonds (distance) C4'-P energy: -52.433
bonds (distance) P-C4' energy: -48.926
flat angles C4'-P-C4' energy: -56.967
flat angles P-C4'-P energy: -35.936
tors. eta vs tors. theta energy: -75.395
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -889.148185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.148185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.938740 (E_RNA)
where:
Base-Base interactions energy: -618.084
where: short stacking energy: -260.547
Base-Backbone interact. energy: -0.749
local terms energy: -271.106244
where:
bonds (distance) C4'-P energy: -60.709
bonds (distance) P-C4' energy: -38.322
flat angles C4'-P-C4' energy: -55.787
flat angles P-C4'-P energy: -32.860
tors. eta vs tors. theta energy: -83.428
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: 4, replica: 10
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -855.565879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.565879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.230709 (E_RNA)
where:
Base-Base interactions energy: -610.187
where: short stacking energy: -245.276
Base-Backbone interact. energy: -0.879
local terms energy: -245.164635
where:
bonds (distance) C4'-P energy: -49.345
bonds (distance) P-C4' energy: -40.395
flat angles C4'-P-C4' energy: -51.736
flat angles P-C4'-P energy: -33.576
tors. eta vs tors. theta energy: -70.114
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: 5, replica: 8
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -843.674436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.674436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.121350 (E_RNA)
where:
Base-Base interactions energy: -601.375
where: short stacking energy: -249.656
Base-Backbone interact. energy: -0.630
local terms energy: -242.116265
where:
bonds (distance) C4'-P energy: -43.513
bonds (distance) P-C4' energy: -43.192
flat angles C4'-P-C4' energy: -55.769
flat angles P-C4'-P energy: -26.085
tors. eta vs tors. theta energy: -73.558
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -832.531613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.531613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.959657 (E_RNA)
where:
Base-Base interactions energy: -582.612
where: short stacking energy: -244.920
Base-Backbone interact. energy: -1.921
local terms energy: -248.426754
where:
bonds (distance) C4'-P energy: -43.072
bonds (distance) P-C4' energy: -44.518
flat angles C4'-P-C4' energy: -48.714
flat angles P-C4'-P energy: -32.929
tors. eta vs tors. theta energy: -79.193
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -771.366784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.366784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.828358 (E_RNA)
where:
Base-Base interactions energy: -549.653
where: short stacking energy: -230.585
Base-Backbone interact. energy: -0.045
local terms energy: -222.130578
where:
bonds (distance) C4'-P energy: -37.168
bonds (distance) P-C4' energy: -40.554
flat angles C4'-P-C4' energy: -58.976
flat angles P-C4'-P energy: -24.507
tors. eta vs tors. theta energy: -60.926
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: 8, replica: 9
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -739.195380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.195380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.056015 (E_RNA)
where:
Base-Base interactions energy: -508.295
where: short stacking energy: -208.568
Base-Backbone interact. energy: -1.531
local terms energy: -234.230156
where:
bonds (distance) C4'-P energy: -42.066
bonds (distance) P-C4' energy: -48.830
flat angles C4'-P-C4' energy: -52.514
flat angles P-C4'-P energy: -36.299
tors. eta vs tors. theta energy: -54.521
Dist. restrs. and SS energy: 4.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -737.873345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.873345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.629135 (E_RNA)
where:
Base-Base interactions energy: -529.756
where: short stacking energy: -197.462
Base-Backbone interact. energy: -0.229
local terms energy: -209.644226
where:
bonds (distance) C4'-P energy: -44.906
bonds (distance) P-C4' energy: -43.225
flat angles C4'-P-C4' energy: -39.431
flat angles P-C4'-P energy: -27.479
tors. eta vs tors. theta energy: -54.602
Dist. restrs. and SS energy: 1.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -669.450064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.450064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.208870 (E_RNA)
where:
Base-Base interactions energy: -456.709
where: short stacking energy: -188.948
Base-Backbone interact. energy: 0.108
local terms energy: -219.607662
where:
bonds (distance) C4'-P energy: -44.231
bonds (distance) P-C4' energy: -41.801
flat angles C4'-P-C4' energy: -44.234
flat angles P-C4'-P energy: -29.264
tors. eta vs tors. theta energy: -60.078
Dist. restrs. and SS energy: 6.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -925.390814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.390814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.873228 (E_RNA)
where:
Base-Base interactions energy: -643.159
where: short stacking energy: -256.671
Base-Backbone interact. energy: 0.668
local terms energy: -283.381899
where:
bonds (distance) C4'-P energy: -52.906
bonds (distance) P-C4' energy: -57.711
flat angles C4'-P-C4' energy: -54.079
flat angles P-C4'-P energy: -36.398
tors. eta vs tors. theta energy: -82.288
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -902.865096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.865096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.324671 (E_RNA)
where:
Base-Base interactions energy: -642.591
where: short stacking energy: -261.893
Base-Backbone interact. energy: -0.679
local terms energy: -260.054823
where:
bonds (distance) C4'-P energy: -45.588
bonds (distance) P-C4' energy: -54.851
flat angles C4'-P-C4' energy: -52.382
flat angles P-C4'-P energy: -32.282
tors. eta vs tors. theta energy: -74.952
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -898.853477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.853477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.216616 (E_RNA)
where:
Base-Base interactions energy: -624.444
where: short stacking energy: -267.803
Base-Backbone interact. energy: -0.007
local terms energy: -274.765649
where:
bonds (distance) C4'-P energy: -38.081
bonds (distance) P-C4' energy: -55.672
flat angles C4'-P-C4' energy: -60.345
flat angles P-C4'-P energy: -38.107
tors. eta vs tors. theta energy: -82.559
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: 10
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -864.487741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.487741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.169941 (E_RNA)
where:
Base-Base interactions energy: -600.712
where: short stacking energy: -244.335
Base-Backbone interact. energy: -1.374
local terms energy: -263.084446
where:
bonds (distance) C4'-P energy: -48.457
bonds (distance) P-C4' energy: -56.829
flat angles C4'-P-C4' energy: -55.667
flat angles P-C4'-P energy: -28.699
tors. eta vs tors. theta energy: -73.432
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: 5, replica: 8
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -850.504839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.504839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.262854 (E_RNA)
where:
Base-Base interactions energy: -616.724
where: short stacking energy: -256.569
Base-Backbone interact. energy: -0.714
local terms energy: -233.824974
where:
bonds (distance) C4'-P energy: -36.518
bonds (distance) P-C4' energy: -42.906
flat angles C4'-P-C4' energy: -49.641
flat angles P-C4'-P energy: -32.952
tors. eta vs tors. theta energy: -71.809
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: 2
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -849.372522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.372522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.414562 (E_RNA)
where:
Base-Base interactions energy: -592.552
where: short stacking energy: -257.612
Base-Backbone interact. energy: -0.275
local terms energy: -257.587183
where:
bonds (distance) C4'-P energy: -44.167
bonds (distance) P-C4' energy: -46.509
flat angles C4'-P-C4' energy: -54.375
flat angles P-C4'-P energy: -37.524
tors. eta vs tors. theta energy: -75.012
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: 7, replica: 3
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -782.881733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.881733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.449307 (E_RNA)
where:
Base-Base interactions energy: -544.580
where: short stacking energy: -227.596
Base-Backbone interact. energy: -1.574
local terms energy: -237.295350
where:
bonds (distance) C4'-P energy: -43.707
bonds (distance) P-C4' energy: -40.135
flat angles C4'-P-C4' energy: -44.520
flat angles P-C4'-P energy: -42.585
tors. eta vs tors. theta energy: -66.348
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: 8, replica: 9
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -718.150304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.150304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.180021 (E_RNA)
where:
Base-Base interactions energy: -512.809
where: short stacking energy: -188.604
Base-Backbone interact. energy: -1.356
local terms energy: -205.015059
where:
bonds (distance) C4'-P energy: -48.043
bonds (distance) P-C4' energy: -42.444
flat angles C4'-P-C4' energy: -42.630
flat angles P-C4'-P energy: -28.353
tors. eta vs tors. theta energy: -43.545
Dist. restrs. and SS energy: 1.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -747.616342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.616342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.160719 (E_RNA)
where:
Base-Base interactions energy: -527.063
where: short stacking energy: -207.046
Base-Backbone interact. energy: -0.602
local terms energy: -220.495888
where:
bonds (distance) C4'-P energy: -32.676
bonds (distance) P-C4' energy: -45.752
flat angles C4'-P-C4' energy: -52.885
flat angles P-C4'-P energy: -32.926
tors. eta vs tors. theta energy: -56.257
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -646.782216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.782216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.026240 (E_RNA)
where:
Base-Base interactions energy: -448.791
where: short stacking energy: -167.689
Base-Backbone interact. energy: 0.930
local terms energy: -200.165652
where:
bonds (distance) C4'-P energy: -46.894
bonds (distance) P-C4' energy: -29.169
flat angles C4'-P-C4' energy: -53.816
flat angles P-C4'-P energy: -21.088
tors. eta vs tors. theta energy: -49.198
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: 1, replica: 6
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -937.418340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.418340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.154763 (E_RNA)
where:
Base-Base interactions energy: -641.713
where: short stacking energy: -259.669
Base-Backbone interact. energy: -0.396
local terms energy: -296.046450
where:
bonds (distance) C4'-P energy: -49.768
bonds (distance) P-C4' energy: -59.484
flat angles C4'-P-C4' energy: -61.847
flat angles P-C4'-P energy: -47.536
tors. eta vs tors. theta energy: -77.412
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: 7
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -911.849361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.849361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.034917 (E_RNA)
where:
Base-Base interactions energy: -633.482
where: short stacking energy: -281.338
Base-Backbone interact. energy: -0.384
local terms energy: -278.169509
where:
bonds (distance) C4'-P energy: -54.896
bonds (distance) P-C4' energy: -41.324
flat angles C4'-P-C4' energy: -58.416
flat angles P-C4'-P energy: -45.537
tors. eta vs tors. theta energy: -77.997
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -898.680331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.680331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.367112 (E_RNA)
where:
Base-Base interactions energy: -619.862
where: short stacking energy: -255.689
Base-Backbone interact. energy: -0.458
local terms energy: -279.047204
where:
bonds (distance) C4'-P energy: -44.685
bonds (distance) P-C4' energy: -53.287
flat angles C4'-P-C4' energy: -61.927
flat angles P-C4'-P energy: -38.949
tors. eta vs tors. theta energy: -80.199
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -864.411657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.411657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.705313 (E_RNA)
where:
Base-Base interactions energy: -614.162
where: short stacking energy: -241.831
Base-Backbone interact. energy: -1.604
local terms energy: -249.939392
where:
bonds (distance) C4'-P energy: -39.965
bonds (distance) P-C4' energy: -55.368
flat angles C4'-P-C4' energy: -53.832
flat angles P-C4'-P energy: -39.527
tors. eta vs tors. theta energy: -61.247
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: 8
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -838.952098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.952098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.044084 (E_RNA)
where:
Base-Base interactions energy: -588.083
where: short stacking energy: -237.321
Base-Backbone interact. energy: -0.904
local terms energy: -251.056929
where:
bonds (distance) C4'-P energy: -43.082
bonds (distance) P-C4' energy: -52.515
flat angles C4'-P-C4' energy: -52.758
flat angles P-C4'-P energy: -40.056
tors. eta vs tors. theta energy: -62.646
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: 2
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -857.611659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.611659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.222661 (E_RNA)
where:
Base-Base interactions energy: -591.859
where: short stacking energy: -241.192
Base-Backbone interact. energy: -2.129
local terms energy: -264.235240
where:
bonds (distance) C4'-P energy: -44.487
bonds (distance) P-C4' energy: -44.191
flat angles C4'-P-C4' energy: -56.423
flat angles P-C4'-P energy: -42.089
tors. eta vs tors. theta energy: -77.046
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: 401
Temperature: 1.200000
Total energy: -762.774815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.774815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.474354 (E_RNA)
where:
Base-Base interactions energy: -543.691
where: short stacking energy: -223.191
Base-Backbone interact. energy: -1.102
local terms energy: -218.681188
where:
bonds (distance) C4'-P energy: -42.468
bonds (distance) P-C4' energy: -40.342
flat angles C4'-P-C4' energy: -44.352
flat angles P-C4'-P energy: -32.988
tors. eta vs tors. theta energy: -58.531
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -770.504511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.504511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.445250 (E_RNA)
where:
Base-Base interactions energy: -529.450
where: short stacking energy: -211.358
Base-Backbone interact. energy: -0.548
local terms energy: -241.447709
where:
bonds (distance) C4'-P energy: -50.856
bonds (distance) P-C4' energy: -47.205
flat angles C4'-P-C4' energy: -47.902
flat angles P-C4'-P energy: -38.802
tors. eta vs tors. theta energy: -56.682
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: 9, replica: 9
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -676.634876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.634876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.935389 (E_RNA)
where:
Base-Base interactions energy: -470.066
where: short stacking energy: -188.040
Base-Backbone interact. energy: -2.961
local terms energy: -206.908666
where:
bonds (distance) C4'-P energy: -49.271
bonds (distance) P-C4' energy: -37.900
flat angles C4'-P-C4' energy: -51.199
flat angles P-C4'-P energy: -22.719
tors. eta vs tors. theta energy: -45.819
Dist. restrs. and SS energy: 3.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -642.604176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.604176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.030945 (E_RNA)
where:
Base-Base interactions energy: -457.437
where: short stacking energy: -178.149
Base-Backbone interact. energy: -0.713
local terms energy: -185.880207
where:
bonds (distance) C4'-P energy: -40.028
bonds (distance) P-C4' energy: -41.258
flat angles C4'-P-C4' energy: -40.817
flat angles P-C4'-P energy: -24.104
tors. eta vs tors. theta energy: -39.673
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: 1, replica: 7
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -930.676824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.676824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.997159 (E_RNA)
where:
Base-Base interactions energy: -669.194
where: short stacking energy: -274.083
Base-Backbone interact. energy: -0.670
local terms energy: -261.132714
where:
bonds (distance) C4'-P energy: -52.750
bonds (distance) P-C4' energy: -45.067
flat angles C4'-P-C4' energy: -50.210
flat angles P-C4'-P energy: -37.723
tors. eta vs tors. theta energy: -75.383
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: 6
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -905.167425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.167425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.481020 (E_RNA)
where:
Base-Base interactions energy: -640.875
where: short stacking energy: -262.097
Base-Backbone interact. energy: -0.476
local terms energy: -264.129240
where:
bonds (distance) C4'-P energy: -48.181
bonds (distance) P-C4' energy: -47.898
flat angles C4'-P-C4' energy: -56.955
flat angles P-C4'-P energy: -32.640
tors. eta vs tors. theta energy: -78.456
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -885.868182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.868182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.923929 (E_RNA)
where:
Base-Base interactions energy: -625.280
where: short stacking energy: -267.667
Base-Backbone interact. energy: 0.181
local terms energy: -261.824360
where:
bonds (distance) C4'-P energy: -43.485
bonds (distance) P-C4' energy: -46.315
flat angles C4'-P-C4' energy: -52.809
flat angles P-C4'-P energy: -42.163
tors. eta vs tors. theta energy: -77.052
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: 10
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -865.622055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.622055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.835216 (E_RNA)
where:
Base-Base interactions energy: -613.513
where: short stacking energy: -254.174
Base-Backbone interact. energy: -1.536
local terms energy: -250.785874
where:
bonds (distance) C4'-P energy: -43.789
bonds (distance) P-C4' energy: -51.377
flat angles C4'-P-C4' energy: -56.198
flat angles P-C4'-P energy: -33.050
tors. eta vs tors. theta energy: -66.371
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -836.655652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.655652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.921278 (E_RNA)
where:
Base-Base interactions energy: -582.811
where: short stacking energy: -240.719
Base-Backbone interact. energy: 0.123
local terms energy: -254.232756
where:
bonds (distance) C4'-P energy: -49.517
bonds (distance) P-C4' energy: -53.180
flat angles C4'-P-C4' energy: -50.400
flat angles P-C4'-P energy: -37.716
tors. eta vs tors. theta energy: -63.419
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -812.030137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.030137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.815550 (E_RNA)
where:
Base-Base interactions energy: -581.315
where: short stacking energy: -246.739
Base-Backbone interact. energy: 1.651
local terms energy: -234.151028
where:
bonds (distance) C4'-P energy: -44.426
bonds (distance) P-C4' energy: -33.450
flat angles C4'-P-C4' energy: -53.994
flat angles P-C4'-P energy: -34.855
tors. eta vs tors. theta energy: -67.426
Dist. restrs. and SS energy: 1.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -791.294403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.294403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.433360 (E_RNA)
where:
Base-Base interactions energy: -538.275
where: short stacking energy: -224.741
Base-Backbone interact. energy: -0.702
local terms energy: -254.456200
where:
bonds (distance) C4'-P energy: -44.074
bonds (distance) P-C4' energy: -55.044
flat angles C4'-P-C4' energy: -46.908
flat angles P-C4'-P energy: -34.670
tors. eta vs tors. theta energy: -73.761
Dist. restrs. and SS energy: 2.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -737.353283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.353283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.469725 (E_RNA)
where:
Base-Base interactions energy: -523.881
where: short stacking energy: -220.227
Base-Backbone interact. energy: -1.101
local terms energy: -213.486876
where:
bonds (distance) C4'-P energy: -47.309
bonds (distance) P-C4' energy: -47.978
flat angles C4'-P-C4' energy: -37.010
flat angles P-C4'-P energy: -22.592
tors. eta vs tors. theta energy: -58.598
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: 5
=====================================
Write number: 402
Temperature: 1.300000
Total energy: -715.641885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.641885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.762644 (E_RNA)
where:
Base-Base interactions energy: -527.344
where: short stacking energy: -215.229
Base-Backbone interact. energy: 1.090
local terms energy: -190.509279
where:
bonds (distance) C4'-P energy: -28.478
bonds (distance) P-C4' energy: -36.494
flat angles C4'-P-C4' energy: -33.612
flat angles P-C4'-P energy: -37.895
tors. eta vs tors. theta energy: -54.030
Dist. restrs. and SS energy: 1.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -633.828042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.828042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.758035 (E_RNA)
where:
Base-Base interactions energy: -455.467
where: short stacking energy: -168.357
Base-Backbone interact. energy: -1.320
local terms energy: -177.971138
where:
bonds (distance) C4'-P energy: -45.185
bonds (distance) P-C4' energy: -34.659
flat angles C4'-P-C4' energy: -40.851
flat angles P-C4'-P energy: -22.171
tors. eta vs tors. theta energy: -35.106
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: 1, replica: 7
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -915.322307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.322307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.143982 (E_RNA)
where:
Base-Base interactions energy: -648.397
where: short stacking energy: -268.393
Base-Backbone interact. energy: -0.942
local terms energy: -266.805229
where:
bonds (distance) C4'-P energy: -41.862
bonds (distance) P-C4' energy: -43.508
flat angles C4'-P-C4' energy: -58.118
flat angles P-C4'-P energy: -44.133
tors. eta vs tors. theta energy: -79.184
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: 2, replica: 6
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -917.243410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.243410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.998624 (E_RNA)
where:
Base-Base interactions energy: -656.086
where: short stacking energy: -264.610
Base-Backbone interact. energy: -1.073
local terms energy: -260.840485
where:
bonds (distance) C4'-P energy: -52.422
bonds (distance) P-C4' energy: -45.629
flat angles C4'-P-C4' energy: -52.842
flat angles P-C4'-P energy: -35.001
tors. eta vs tors. theta energy: -74.947
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: 4
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -893.823877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.823877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.222982 (E_RNA)
where:
Base-Base interactions energy: -624.218
where: short stacking energy: -271.120
Base-Backbone interact. energy: -0.356
local terms energy: -269.649326
where:
bonds (distance) C4'-P energy: -51.304
bonds (distance) P-C4' energy: -49.219
flat angles C4'-P-C4' energy: -63.794
flat angles P-C4'-P energy: -31.583
tors. eta vs tors. theta energy: -73.748
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: 403
Temperature: 1.050000
Total energy: -848.994350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.994350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.949971 (E_RNA)
where:
Base-Base interactions energy: -601.900
where: short stacking energy: -257.153
Base-Backbone interact. energy: 0.316
local terms energy: -248.366040
where:
bonds (distance) C4'-P energy: -37.830
bonds (distance) P-C4' energy: -45.408
flat angles C4'-P-C4' energy: -54.119
flat angles P-C4'-P energy: -39.864
tors. eta vs tors. theta energy: -71.145
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: 5, replica: 10
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -847.473037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.473037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.088692 (E_RNA)
where:
Base-Base interactions energy: -591.572
where: short stacking energy: -235.985
Base-Backbone interact. energy: -0.776
local terms energy: -255.741069
where:
bonds (distance) C4'-P energy: -48.181
bonds (distance) P-C4' energy: -48.463
flat angles C4'-P-C4' energy: -53.018
flat angles P-C4'-P energy: -40.789
tors. eta vs tors. theta energy: -65.290
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -801.377836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.377836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.562917 (E_RNA)
where:
Base-Base interactions energy: -575.624
where: short stacking energy: -239.113
Base-Backbone interact. energy: -0.598
local terms energy: -227.341095
where:
bonds (distance) C4'-P energy: -39.761
bonds (distance) P-C4' energy: -51.665
flat angles C4'-P-C4' energy: -42.669
flat angles P-C4'-P energy: -30.361
tors. eta vs tors. theta energy: -62.885
Dist. restrs. and SS energy: 2.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -794.558538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.558538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.255037 (E_RNA)
where:
Base-Base interactions energy: -567.073
where: short stacking energy: -234.998
Base-Backbone interact. energy: -1.113
local terms energy: -227.069739
where:
bonds (distance) C4'-P energy: -38.362
bonds (distance) P-C4' energy: -41.725
flat angles C4'-P-C4' energy: -48.669
flat angles P-C4'-P energy: -29.821
tors. eta vs tors. theta energy: -68.493
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: 8, replica: 3
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -755.760440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.760440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.471853 (E_RNA)
where:
Base-Base interactions energy: -528.845
where: short stacking energy: -222.391
Base-Backbone interact. energy: -1.218
local terms energy: -227.408670
where:
bonds (distance) C4'-P energy: -47.198
bonds (distance) P-C4' energy: -40.272
flat angles C4'-P-C4' energy: -46.658
flat angles P-C4'-P energy: -34.445
tors. eta vs tors. theta energy: -58.836
Dist. restrs. and SS energy: 1.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -737.081208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.081208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.387035 (E_RNA)
where:
Base-Base interactions energy: -530.140
where: short stacking energy: -205.825
Base-Backbone interact. energy: -0.462
local terms energy: -206.785013
where:
bonds (distance) C4'-P energy: -46.502
bonds (distance) P-C4' energy: -29.194
flat angles C4'-P-C4' energy: -49.174
flat angles P-C4'-P energy: -27.498
tors. eta vs tors. theta energy: -54.417
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -676.873484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.873484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.637363 (E_RNA)
where:
Base-Base interactions energy: -496.673
where: short stacking energy: -206.964
Base-Backbone interact. energy: -0.895
local terms energy: -181.070020
where:
bonds (distance) C4'-P energy: -36.579
bonds (distance) P-C4' energy: -43.761
flat angles C4'-P-C4' energy: -26.128
flat angles P-C4'-P energy: -30.858
tors. eta vs tors. theta energy: -43.744
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: 1, replica: 6
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -923.199993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.199993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.894074 (E_RNA)
where:
Base-Base interactions energy: -650.788
where: short stacking energy: -264.704
Base-Backbone interact. energy: -0.566
local terms energy: -272.539780
where:
bonds (distance) C4'-P energy: -54.948
bonds (distance) P-C4' energy: -44.973
flat angles C4'-P-C4' energy: -53.647
flat angles P-C4'-P energy: -44.237
tors. eta vs tors. theta energy: -74.734
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: 2, replica: 7
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -894.255776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.255776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.037634 (E_RNA)
where:
Base-Base interactions energy: -631.582
where: short stacking energy: -266.031
Base-Backbone interact. energy: -0.544
local terms energy: -262.911580
where:
bonds (distance) C4'-P energy: -40.687
bonds (distance) P-C4' energy: -53.690
flat angles C4'-P-C4' energy: -52.925
flat angles P-C4'-P energy: -36.212
tors. eta vs tors. theta energy: -79.399
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: 4
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -913.164452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.164452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.137112 (E_RNA)
where:
Base-Base interactions energy: -646.607
where: short stacking energy: -263.727
Base-Backbone interact. energy: -0.095
local terms energy: -267.435115
where:
bonds (distance) C4'-P energy: -52.716
bonds (distance) P-C4' energy: -50.507
flat angles C4'-P-C4' energy: -55.170
flat angles P-C4'-P energy: -37.538
tors. eta vs tors. theta energy: -71.503
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: 4, replica: 8
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -867.205564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.205564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.399878 (E_RNA)
where:
Base-Base interactions energy: -587.404
where: short stacking energy: -258.082
Base-Backbone interact. energy: -1.037
local terms energy: -278.958555
where:
bonds (distance) C4'-P energy: -59.904
bonds (distance) P-C4' energy: -52.832
flat angles C4'-P-C4' energy: -57.687
flat angles P-C4'-P energy: -36.757
tors. eta vs tors. theta energy: -71.778
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: 5, replica: 2
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -841.500935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.500935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.023214 (E_RNA)
where:
Base-Base interactions energy: -608.163
where: short stacking energy: -261.391
Base-Backbone interact. energy: -0.192
local terms energy: -233.668657
where:
bonds (distance) C4'-P energy: -35.097
bonds (distance) P-C4' energy: -36.917
flat angles C4'-P-C4' energy: -46.990
flat angles P-C4'-P energy: -42.026
tors. eta vs tors. theta energy: -72.638
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: 6, replica: 10
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -806.218402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.218402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.010323 (E_RNA)
where:
Base-Base interactions energy: -558.066
where: short stacking energy: -222.822
Base-Backbone interact. energy: -0.562
local terms energy: -248.382326
where:
bonds (distance) C4'-P energy: -49.823
bonds (distance) P-C4' energy: -51.534
flat angles C4'-P-C4' energy: -49.554
flat angles P-C4'-P energy: -39.458
tors. eta vs tors. theta energy: -58.013
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: 7, replica: 3
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -768.201240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.201240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.790183 (E_RNA)
where:
Base-Base interactions energy: -528.022
where: short stacking energy: -201.282
Base-Backbone interact. energy: -0.594
local terms energy: -240.174221
where:
bonds (distance) C4'-P energy: -53.782
bonds (distance) P-C4' energy: -53.319
flat angles C4'-P-C4' energy: -51.017
flat angles P-C4'-P energy: -28.877
tors. eta vs tors. theta energy: -53.179
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: 8, replica: 1
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -787.497344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.497344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.797520 (E_RNA)
where:
Base-Base interactions energy: -560.618
where: short stacking energy: -226.194
Base-Backbone interact. energy: -0.415
local terms energy: -227.765210
where:
bonds (distance) C4'-P energy: -45.379
bonds (distance) P-C4' energy: -33.559
flat angles C4'-P-C4' energy: -51.717
flat angles P-C4'-P energy: -33.686
tors. eta vs tors. theta energy: -63.424
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: 9, replica: 9
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -727.077497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.077497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.166025 (E_RNA)
where:
Base-Base interactions energy: -515.044
where: short stacking energy: -196.411
Base-Backbone interact. energy: -0.745
local terms energy: -212.377187
where:
bonds (distance) C4'-P energy: -40.367
bonds (distance) P-C4' energy: -42.299
flat angles C4'-P-C4' energy: -42.791
flat angles P-C4'-P energy: -33.073
tors. eta vs tors. theta energy: -53.847
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: 10, replica: 5
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -662.837183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.837183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.123785 (E_RNA)
where:
Base-Base interactions energy: -483.915
where: short stacking energy: -167.159
Base-Backbone interact. energy: -0.038
local terms energy: -186.171408
where:
bonds (distance) C4'-P energy: -37.832
bonds (distance) P-C4' energy: -35.827
flat angles C4'-P-C4' energy: -36.558
flat angles P-C4'-P energy: -30.209
tors. eta vs tors. theta energy: -45.744
Dist. restrs. and SS energy: 7.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -944.008420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.008420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.799741 (E_RNA)
where:
Base-Base interactions energy: -650.886
where: short stacking energy: -273.286
Base-Backbone interact. energy: -2.729
local terms energy: -291.184052
where:
bonds (distance) C4'-P energy: -56.051
bonds (distance) P-C4' energy: -51.056
flat angles C4'-P-C4' energy: -57.197
flat angles P-C4'-P energy: -43.893
tors. eta vs tors. theta energy: -82.988
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: 2, replica: 4
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -916.030801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.030801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.111409 (E_RNA)
where:
Base-Base interactions energy: -645.627
where: short stacking energy: -271.049
Base-Backbone interact. energy: -0.140
local terms energy: -271.343871
where:
bonds (distance) C4'-P energy: -50.516
bonds (distance) P-C4' energy: -52.082
flat angles C4'-P-C4' energy: -55.706
flat angles P-C4'-P energy: -36.369
tors. eta vs tors. theta energy: -76.671
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: 7
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -890.659005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.659005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.131673 (E_RNA)
where:
Base-Base interactions energy: -627.402
where: short stacking energy: -247.133
Base-Backbone interact. energy: -0.620
local terms energy: -263.109688
where:
bonds (distance) C4'-P energy: -49.331
bonds (distance) P-C4' energy: -48.291
flat angles C4'-P-C4' energy: -54.491
flat angles P-C4'-P energy: -40.925
tors. eta vs tors. theta energy: -70.071
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: 2
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -858.786936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.786936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.521563 (E_RNA)
where:
Base-Base interactions energy: -600.718
where: short stacking energy: -246.637
Base-Backbone interact. energy: -0.876
local terms energy: -257.927600
where:
bonds (distance) C4'-P energy: -41.564
bonds (distance) P-C4' energy: -43.801
flat angles C4'-P-C4' energy: -60.691
flat angles P-C4'-P energy: -39.342
tors. eta vs tors. theta energy: -72.529
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -835.454106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.454106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.719237 (E_RNA)
where:
Base-Base interactions energy: -607.311
where: short stacking energy: -247.639
Base-Backbone interact. energy: -0.293
local terms energy: -228.115394
where:
bonds (distance) C4'-P energy: -44.473
bonds (distance) P-C4' energy: -31.346
flat angles C4'-P-C4' energy: -50.985
flat angles P-C4'-P energy: -28.398
tors. eta vs tors. theta energy: -72.913
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 405
Temperature: 1.150000
Total energy: -781.629889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.629889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.740785 (E_RNA)
where:
Base-Base interactions energy: -528.422
where: short stacking energy: -205.289
Base-Backbone interact. energy: -0.948
local terms energy: -253.370639
where:
bonds (distance) C4'-P energy: -47.952
bonds (distance) P-C4' energy: -56.576
flat angles C4'-P-C4' energy: -51.597
flat angles P-C4'-P energy: -37.655
tors. eta vs tors. theta energy: -59.591
Dist. restrs. and SS energy: 1.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -784.648841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.648841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.419244 (E_RNA)
where:
Base-Base interactions energy: -572.823
where: short stacking energy: -228.393
Base-Backbone interact. energy: -0.854
local terms energy: -211.742266
where:
bonds (distance) C4'-P energy: -37.062
bonds (distance) P-C4' energy: -41.614
flat angles C4'-P-C4' energy: -44.509
flat angles P-C4'-P energy: -29.744
tors. eta vs tors. theta energy: -58.814
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: 8, replica: 9
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -708.874224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.874224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.032370 (E_RNA)
where:
Base-Base interactions energy: -511.744
where: short stacking energy: -192.480
Base-Backbone interact. energy: -1.497
local terms energy: -198.791484
where:
bonds (distance) C4'-P energy: -33.327
bonds (distance) P-C4' energy: -44.064
flat angles C4'-P-C4' energy: -49.868
flat angles P-C4'-P energy: -25.354
tors. eta vs tors. theta energy: -46.178
Dist. restrs. and SS energy: 3.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -752.089982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.089982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.520213 (E_RNA)
where:
Base-Base interactions energy: -529.104
where: short stacking energy: -225.516
Base-Backbone interact. energy: -0.575
local terms energy: -223.840900
where:
bonds (distance) C4'-P energy: -46.852
bonds (distance) P-C4' energy: -37.531
flat angles C4'-P-C4' energy: -47.438
flat angles P-C4'-P energy: -35.914
tors. eta vs tors. theta energy: -56.106
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: 10, replica: 5
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -697.330542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.330542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.542228 (E_RNA)
where:
Base-Base interactions energy: -504.372
where: short stacking energy: -192.765
Base-Backbone interact. energy: -1.203
local terms energy: -193.967464
where:
bonds (distance) C4'-P energy: -38.025
bonds (distance) P-C4' energy: -38.836
flat angles C4'-P-C4' energy: -36.945
flat angles P-C4'-P energy: -26.950
tors. eta vs tors. theta energy: -53.212
Dist. restrs. and SS energy: 2.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -931.655448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.655448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.180501 (E_RNA)
where:
Base-Base interactions energy: -636.686
where: short stacking energy: -265.695
Base-Backbone interact. energy: -0.687
local terms energy: -294.807030
where:
bonds (distance) C4'-P energy: -52.711
bonds (distance) P-C4' energy: -58.306
flat angles C4'-P-C4' energy: -58.923
flat angles P-C4'-P energy: -44.679
tors. eta vs tors. theta energy: -80.189
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: 4
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -903.273636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.273636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.909377 (E_RNA)
where:
Base-Base interactions energy: -637.024
where: short stacking energy: -283.186
Base-Backbone interact. energy: 0.541
local terms energy: -268.426037
where:
bonds (distance) C4'-P energy: -49.033
bonds (distance) P-C4' energy: -47.007
flat angles C4'-P-C4' energy: -56.159
flat angles P-C4'-P energy: -37.761
tors. eta vs tors. theta energy: -78.466
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: 3, replica: 2
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -880.567988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.567988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.764934 (E_RNA)
where:
Base-Base interactions energy: -618.281
where: short stacking energy: -258.534
Base-Backbone interact. energy: -0.597
local terms energy: -262.886617
where:
bonds (distance) C4'-P energy: -50.964
bonds (distance) P-C4' energy: -45.117
flat angles C4'-P-C4' energy: -58.236
flat angles P-C4'-P energy: -36.419
tors. eta vs tors. theta energy: -72.150
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: 4, replica: 7
=====================================
Write number: 406
Temperature: 1.050000
Total energy: -878.551666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.551666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.322477 (E_RNA)
where:
Base-Base interactions energy: -626.817
where: short stacking energy: -258.071
Base-Backbone interact. energy: -0.733
local terms energy: -251.772121
where:
bonds (distance) C4'-P energy: -43.129
bonds (distance) P-C4' energy: -42.113
flat angles C4'-P-C4' energy: -53.773
flat angles P-C4'-P energy: -43.214
tors. eta vs tors. theta energy: -69.543
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: 8
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -838.265101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.265101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.866744 (E_RNA)
where:
Base-Base interactions energy: -596.345
where: short stacking energy: -239.338
Base-Backbone interact. energy: -0.399
local terms energy: -242.122759
where:
bonds (distance) C4'-P energy: -33.596
bonds (distance) P-C4' energy: -53.159
flat angles C4'-P-C4' energy: -53.008
flat angles P-C4'-P energy: -36.782
tors. eta vs tors. theta energy: -65.578
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -793.395523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.395523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.010516 (E_RNA)
where:
Base-Base interactions energy: -550.481
where: short stacking energy: -229.489
Base-Backbone interact. energy: -1.082
local terms energy: -242.448310
where:
bonds (distance) C4'-P energy: -50.505
bonds (distance) P-C4' energy: -43.797
flat angles C4'-P-C4' energy: -56.708
flat angles P-C4'-P energy: -34.733
tors. eta vs tors. theta energy: -56.706
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: 7, replica: 9
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -755.228822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.228822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.348052 (E_RNA)
where:
Base-Base interactions energy: -546.023
where: short stacking energy: -207.691
Base-Backbone interact. energy: -1.315
local terms energy: -208.010222
where:
bonds (distance) C4'-P energy: -47.013
bonds (distance) P-C4' energy: -35.156
flat angles C4'-P-C4' energy: -47.552
flat angles P-C4'-P energy: -25.547
tors. eta vs tors. theta energy: -52.742
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -746.950497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.950497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.619521 (E_RNA)
where:
Base-Base interactions energy: -506.492
where: short stacking energy: -208.491
Base-Backbone interact. energy: -1.066
local terms energy: -241.062107
where:
bonds (distance) C4'-P energy: -46.743
bonds (distance) P-C4' energy: -46.082
flat angles C4'-P-C4' energy: -54.252
flat angles P-C4'-P energy: -30.888
tors. eta vs tors. theta energy: -63.097
Dist. restrs. and SS energy: 1.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -746.905943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.905943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.004615 (E_RNA)
where:
Base-Base interactions energy: -546.873
where: short stacking energy: -213.788
Base-Backbone interact. energy: 0.716
local terms energy: -201.846922
where:
bonds (distance) C4'-P energy: -29.551
bonds (distance) P-C4' energy: -45.138
flat angles C4'-P-C4' energy: -46.546
flat angles P-C4'-P energy: -21.397
tors. eta vs tors. theta energy: -59.215
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: 10, replica: 5
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -707.016703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.016703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.519261 (E_RNA)
where:
Base-Base interactions energy: -490.464
where: short stacking energy: -202.982
Base-Backbone interact. energy: 5.671
local terms energy: -223.726431
where:
bonds (distance) C4'-P energy: -36.593
bonds (distance) P-C4' energy: -45.295
flat angles C4'-P-C4' energy: -54.761
flat angles P-C4'-P energy: -31.128
tors. eta vs tors. theta energy: -55.950
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: 1, replica: 6
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -925.021767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.021767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.208215 (E_RNA)
where:
Base-Base interactions energy: -629.163
where: short stacking energy: -259.891
Base-Backbone interact. energy: -0.988
local terms energy: -295.057809
where:
bonds (distance) C4'-P energy: -58.838
bonds (distance) P-C4' energy: -57.484
flat angles C4'-P-C4' energy: -58.485
flat angles P-C4'-P energy: -43.500
tors. eta vs tors. theta energy: -76.750
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -906.453223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.453223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.861245 (E_RNA)
where:
Base-Base interactions energy: -637.577
where: short stacking energy: -258.670
Base-Backbone interact. energy: -0.747
local terms energy: -268.537085
where:
bonds (distance) C4'-P energy: -49.431
bonds (distance) P-C4' energy: -53.339
flat angles C4'-P-C4' energy: -50.791
flat angles P-C4'-P energy: -40.350
tors. eta vs tors. theta energy: -74.626
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: 4
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -895.283670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.283670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.768326 (E_RNA)
where:
Base-Base interactions energy: -648.794
where: short stacking energy: -272.091
Base-Backbone interact. energy: -0.197
local terms energy: -246.777729
where:
bonds (distance) C4'-P energy: -46.105
bonds (distance) P-C4' energy: -32.649
flat angles C4'-P-C4' energy: -49.102
flat angles P-C4'-P energy: -37.912
tors. eta vs tors. theta energy: -81.010
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: 4, replica: 7
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -848.843789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.843789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.328133 (E_RNA)
where:
Base-Base interactions energy: -596.678
where: short stacking energy: -252.911
Base-Backbone interact. energy: 0.457
local terms energy: -257.107434
where:
bonds (distance) C4'-P energy: -50.234
bonds (distance) P-C4' energy: -38.625
flat angles C4'-P-C4' energy: -62.786
flat angles P-C4'-P energy: -30.684
tors. eta vs tors. theta energy: -74.778
Dist. restrs. and SS energy: 4.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -853.709932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.709932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.863737 (E_RNA)
where:
Base-Base interactions energy: -608.777
where: short stacking energy: -259.309
Base-Backbone interact. energy: -0.416
local terms energy: -245.670875
where:
bonds (distance) C4'-P energy: -44.850
bonds (distance) P-C4' energy: -45.100
flat angles C4'-P-C4' energy: -58.454
flat angles P-C4'-P energy: -32.991
tors. eta vs tors. theta energy: -64.277
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: 9
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -811.271314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.271314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.337955 (E_RNA)
where:
Base-Base interactions energy: -569.593
where: short stacking energy: -226.470
Base-Backbone interact. energy: -0.513
local terms energy: -248.232491
where:
bonds (distance) C4'-P energy: -55.992
bonds (distance) P-C4' energy: -45.086
flat angles C4'-P-C4' energy: -47.667
flat angles P-C4'-P energy: -37.155
tors. eta vs tors. theta energy: -62.333
Dist. restrs. and SS energy: 7.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -748.446187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.446187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.510747 (E_RNA)
where:
Base-Base interactions energy: -524.780
where: short stacking energy: -214.964
Base-Backbone interact. energy: -0.964
local terms energy: -224.766560
where:
bonds (distance) C4'-P energy: -46.807
bonds (distance) P-C4' energy: -38.290
flat angles C4'-P-C4' energy: -44.602
flat angles P-C4'-P energy: -40.181
tors. eta vs tors. theta energy: -54.888
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: 1
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -773.060347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.060347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.054695 (E_RNA)
where:
Base-Base interactions energy: -555.902
where: short stacking energy: -222.301
Base-Backbone interact. energy: -0.800
local terms energy: -217.352160
where:
bonds (distance) C4'-P energy: -38.155
bonds (distance) P-C4' energy: -42.740
flat angles C4'-P-C4' energy: -46.368
flat angles P-C4'-P energy: -31.838
tors. eta vs tors. theta energy: -58.251
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: 9, replica: 3
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -715.007836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.007836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.279373 (E_RNA)
where:
Base-Base interactions energy: -504.452
where: short stacking energy: -202.720
Base-Backbone interact. energy: -1.882
local terms energy: -210.945254
where:
bonds (distance) C4'-P energy: -40.227
bonds (distance) P-C4' energy: -38.257
flat angles C4'-P-C4' energy: -50.581
flat angles P-C4'-P energy: -25.756
tors. eta vs tors. theta energy: -56.124
Dist. restrs. and SS energy: 2.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -678.354950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.354950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.170763 (E_RNA)
where:
Base-Base interactions energy: -472.886
where: short stacking energy: -180.326
Base-Backbone interact. energy: -0.681
local terms energy: -207.603652
where:
bonds (distance) C4'-P energy: -38.260
bonds (distance) P-C4' energy: -42.428
flat angles C4'-P-C4' energy: -52.923
flat angles P-C4'-P energy: -28.061
tors. eta vs tors. theta energy: -45.931
Dist. restrs. and SS energy: 2.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -912.325437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.325437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.736389 (E_RNA)
where:
Base-Base interactions energy: -633.764
where: short stacking energy: -274.365
Base-Backbone interact. energy: 0.278
local terms energy: -279.250950
where:
bonds (distance) C4'-P energy: -49.220
bonds (distance) P-C4' energy: -57.079
flat angles C4'-P-C4' energy: -57.598
flat angles P-C4'-P energy: -42.752
tors. eta vs tors. theta energy: -72.602
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: 2
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -921.434662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.434662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.521963 (E_RNA)
where:
Base-Base interactions energy: -647.461
where: short stacking energy: -283.056
Base-Backbone interact. energy: -0.950
local terms energy: -274.111464
where:
bonds (distance) C4'-P energy: -49.328
bonds (distance) P-C4' energy: -51.786
flat angles C4'-P-C4' energy: -55.373
flat angles P-C4'-P energy: -43.644
tors. eta vs tors. theta energy: -73.981
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: 3, replica: 4
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -893.701154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.701154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.268161 (E_RNA)
where:
Base-Base interactions energy: -616.931
where: short stacking energy: -272.193
Base-Backbone interact. energy: -0.963
local terms energy: -276.373687
where:
bonds (distance) C4'-P energy: -48.517
bonds (distance) P-C4' energy: -48.114
flat angles C4'-P-C4' energy: -62.630
flat angles P-C4'-P energy: -37.963
tors. eta vs tors. theta energy: -79.150
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: 7
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -851.983139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.983139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.710180 (E_RNA)
where:
Base-Base interactions energy: -608.669
where: short stacking energy: -244.596
Base-Backbone interact. energy: -0.822
local terms energy: -243.219281
where:
bonds (distance) C4'-P energy: -49.226
bonds (distance) P-C4' energy: -46.374
flat angles C4'-P-C4' energy: -48.018
flat angles P-C4'-P energy: -34.737
tors. eta vs tors. theta energy: -64.864
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -839.417340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.417340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.850456 (E_RNA)
where:
Base-Base interactions energy: -589.331
where: short stacking energy: -237.836
Base-Backbone interact. energy: -0.062
local terms energy: -250.456750
where:
bonds (distance) C4'-P energy: -48.378
bonds (distance) P-C4' energy: -44.026
flat angles C4'-P-C4' energy: -55.708
flat angles P-C4'-P energy: -37.478
tors. eta vs tors. theta energy: -64.866
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: 6, replica: 9
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -834.482946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.482946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.343664 (E_RNA)
where:
Base-Base interactions energy: -601.450
where: short stacking energy: -238.799
Base-Backbone interact. energy: -2.055
local terms energy: -231.838502
where:
bonds (distance) C4'-P energy: -32.635
bonds (distance) P-C4' energy: -51.409
flat angles C4'-P-C4' energy: -54.993
flat angles P-C4'-P energy: -25.746
tors. eta vs tors. theta energy: -67.055
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -805.136840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.136840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.923956 (E_RNA)
where:
Base-Base interactions energy: -578.344
where: short stacking energy: -238.992
Base-Backbone interact. energy: -0.512
local terms energy: -227.067956
where:
bonds (distance) C4'-P energy: -31.320
bonds (distance) P-C4' energy: -43.395
flat angles C4'-P-C4' energy: -51.145
flat angles P-C4'-P energy: -35.906
tors. eta vs tors. theta energy: -65.302
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: 8, replica: 10
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -727.693557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.693557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.533742 (E_RNA)
where:
Base-Base interactions energy: -516.323
where: short stacking energy: -213.271
Base-Backbone interact. energy: -0.896
local terms energy: -211.314896
where:
bonds (distance) C4'-P energy: -48.959
bonds (distance) P-C4' energy: -41.641
flat angles C4'-P-C4' energy: -45.809
flat angles P-C4'-P energy: -23.118
tors. eta vs tors. theta energy: -51.789
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: 9, replica: 5
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -679.011411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.011411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.427502 (E_RNA)
where:
Base-Base interactions energy: -491.349
where: short stacking energy: -180.582
Base-Backbone interact. energy: -1.072
local terms energy: -187.006587
where:
bonds (distance) C4'-P energy: -31.709
bonds (distance) P-C4' energy: -39.518
flat angles C4'-P-C4' energy: -40.114
flat angles P-C4'-P energy: -36.567
tors. eta vs tors. theta energy: -39.098
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: 10, replica: 3
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -668.052436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.052436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.323679 (E_RNA)
where:
Base-Base interactions energy: -450.756
where: short stacking energy: -177.932
Base-Backbone interact. energy: -1.913
local terms energy: -216.654006
where:
bonds (distance) C4'-P energy: -44.312
bonds (distance) P-C4' energy: -44.947
flat angles C4'-P-C4' energy: -46.350
flat angles P-C4'-P energy: -38.151
tors. eta vs tors. theta energy: -42.895
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: 1, replica: 6
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -916.612341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.612341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.067424 (E_RNA)
where:
Base-Base interactions energy: -628.229
where: short stacking energy: -258.822
Base-Backbone interact. energy: -1.055
local terms energy: -287.783999
where:
bonds (distance) C4'-P energy: -53.384
bonds (distance) P-C4' energy: -57.028
flat angles C4'-P-C4' energy: -55.991
flat angles P-C4'-P energy: -41.923
tors. eta vs tors. theta energy: -79.458
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -911.084527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.084527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.624086 (E_RNA)
where:
Base-Base interactions energy: -641.608
where: short stacking energy: -272.282
Base-Backbone interact. energy: -0.647
local terms energy: -269.369164
where:
bonds (distance) C4'-P energy: -48.616
bonds (distance) P-C4' energy: -47.889
flat angles C4'-P-C4' energy: -52.595
flat angles P-C4'-P energy: -42.088
tors. eta vs tors. theta energy: -78.181
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: 2
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -889.290965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.290965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.673478 (E_RNA)
where:
Base-Base interactions energy: -623.408
where: short stacking energy: -256.961
Base-Backbone interact. energy: -0.830
local terms energy: -266.436314
where:
bonds (distance) C4'-P energy: -47.702
bonds (distance) P-C4' energy: -47.176
flat angles C4'-P-C4' energy: -55.180
flat angles P-C4'-P energy: -40.637
tors. eta vs tors. theta energy: -75.742
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: 8
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -864.870950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.870950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.302618 (E_RNA)
where:
Base-Base interactions energy: -611.013
where: short stacking energy: -242.284
Base-Backbone interact. energy: -0.765
local terms energy: -253.523888
where:
bonds (distance) C4'-P energy: -50.576
bonds (distance) P-C4' energy: -46.303
flat angles C4'-P-C4' energy: -49.823
flat angles P-C4'-P energy: -32.849
tors. eta vs tors. theta energy: -73.973
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -829.245423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.245423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.073535 (E_RNA)
where:
Base-Base interactions energy: -577.819
where: short stacking energy: -236.089
Base-Backbone interact. energy: -0.768
local terms energy: -251.486926
where:
bonds (distance) C4'-P energy: -45.441
bonds (distance) P-C4' energy: -42.040
flat angles C4'-P-C4' energy: -52.263
flat angles P-C4'-P energy: -44.964
tors. eta vs tors. theta energy: -66.780
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: 6, replica: 1
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -814.335745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.335745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.694639 (E_RNA)
where:
Base-Base interactions energy: -567.666
where: short stacking energy: -234.843
Base-Backbone interact. energy: -0.516
local terms energy: -247.512410
where:
bonds (distance) C4'-P energy: -36.780
bonds (distance) P-C4' energy: -53.623
flat angles C4'-P-C4' energy: -61.723
flat angles P-C4'-P energy: -27.464
tors. eta vs tors. theta energy: -67.922
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: 7, replica: 9
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -792.410244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.410244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.394720 (E_RNA)
where:
Base-Base interactions energy: -564.868
where: short stacking energy: -229.106
Base-Backbone interact. energy: -0.961
local terms energy: -233.565441
where:
bonds (distance) C4'-P energy: -45.673
bonds (distance) P-C4' energy: -48.475
flat angles C4'-P-C4' energy: -44.630
flat angles P-C4'-P energy: -24.495
tors. eta vs tors. theta energy: -70.292
Dist. restrs. and SS energy: 6.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -737.731434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.731434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.338225 (E_RNA)
where:
Base-Base interactions energy: -518.109
where: short stacking energy: -198.529
Base-Backbone interact. energy: -1.151
local terms energy: -219.078086
where:
bonds (distance) C4'-P energy: -54.347
bonds (distance) P-C4' energy: -40.790
flat angles C4'-P-C4' energy: -45.963
flat angles P-C4'-P energy: -32.059
tors. eta vs tors. theta energy: -45.919
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: 9, replica: 5
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -706.150014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.150014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.044442 (E_RNA)
where:
Base-Base interactions energy: -488.536
where: short stacking energy: -197.098
Base-Backbone interact. energy: 2.727
local terms energy: -221.236123
where:
bonds (distance) C4'-P energy: -45.353
bonds (distance) P-C4' energy: -43.435
flat angles C4'-P-C4' energy: -49.695
flat angles P-C4'-P energy: -34.759
tors. eta vs tors. theta energy: -47.994
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: 10, replica: 3
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -670.323174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.323174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.544364 (E_RNA)
where:
Base-Base interactions energy: -468.669
where: short stacking energy: -182.547
Base-Backbone interact. energy: -1.553
local terms energy: -202.322298
where:
bonds (distance) C4'-P energy: -38.889
bonds (distance) P-C4' energy: -40.438
flat angles C4'-P-C4' energy: -52.201
flat angles P-C4'-P energy: -20.382
tors. eta vs tors. theta energy: -50.411
Dist. restrs. and SS energy: 2.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -923.847651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.847651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.254318 (E_RNA)
where:
Base-Base interactions energy: -644.273
where: short stacking energy: -265.192
Base-Backbone interact. energy: -1.133
local terms energy: -278.848247
where:
bonds (distance) C4'-P energy: -46.578
bonds (distance) P-C4' energy: -56.060
flat angles C4'-P-C4' energy: -58.851
flat angles P-C4'-P energy: -41.844
tors. eta vs tors. theta energy: -75.515
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: 2, replica: 6
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -909.592326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.592326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.923284 (E_RNA)
where:
Base-Base interactions energy: -622.753
where: short stacking energy: -252.648
Base-Backbone interact. energy: -2.425
local terms energy: -284.746068
where:
bonds (distance) C4'-P energy: -50.586
bonds (distance) P-C4' energy: -57.083
flat angles C4'-P-C4' energy: -54.958
flat angles P-C4'-P energy: -44.001
tors. eta vs tors. theta energy: -78.118
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -883.312394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.312394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.104389 (E_RNA)
where:
Base-Base interactions energy: -616.961
where: short stacking energy: -250.791
Base-Backbone interact. energy: -0.429
local terms energy: -266.714098
where:
bonds (distance) C4'-P energy: -41.835
bonds (distance) P-C4' energy: -54.282
flat angles C4'-P-C4' energy: -54.042
flat angles P-C4'-P energy: -42.160
tors. eta vs tors. theta energy: -74.395
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: 4, replica: 8
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -864.643325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.643325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.365595 (E_RNA)
where:
Base-Base interactions energy: -608.726
where: short stacking energy: -231.051
Base-Backbone interact. energy: 0.224
local terms energy: -256.863359
where:
bonds (distance) C4'-P energy: -49.252
bonds (distance) P-C4' energy: -48.707
flat angles C4'-P-C4' energy: -51.531
flat angles P-C4'-P energy: -38.488
tors. eta vs tors. theta energy: -68.885
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -851.340210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.340210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.698941 (E_RNA)
where:
Base-Base interactions energy: -600.992
where: short stacking energy: -242.107
Base-Backbone interact. energy: -1.006
local terms energy: -249.701698
where:
bonds (distance) C4'-P energy: -56.566
bonds (distance) P-C4' energy: -47.357
flat angles C4'-P-C4' energy: -50.248
flat angles P-C4'-P energy: -28.820
tors. eta vs tors. theta energy: -66.712
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -823.746536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.746536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.681530 (E_RNA)
where:
Base-Base interactions energy: -573.405
where: short stacking energy: -233.538
Base-Backbone interact. energy: -1.482
local terms energy: -249.794384
where:
bonds (distance) C4'-P energy: -52.199
bonds (distance) P-C4' energy: -44.051
flat angles C4'-P-C4' energy: -53.049
flat angles P-C4'-P energy: -30.582
tors. eta vs tors. theta energy: -69.913
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: 7, replica: 9
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -769.819182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.819182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.868807 (E_RNA)
where:
Base-Base interactions energy: -552.261
where: short stacking energy: -224.292
Base-Backbone interact. energy: 0.897
local terms energy: -222.504671
where:
bonds (distance) C4'-P energy: -29.181
bonds (distance) P-C4' energy: -42.410
flat angles C4'-P-C4' energy: -46.168
flat angles P-C4'-P energy: -40.906
tors. eta vs tors. theta energy: -63.840
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: 8, replica: 10
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -754.208896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.208896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.780162 (E_RNA)
where:
Base-Base interactions energy: -518.021
where: short stacking energy: -214.383
Base-Backbone interact. energy: -1.094
local terms energy: -235.665479
where:
bonds (distance) C4'-P energy: -50.206
bonds (distance) P-C4' energy: -47.598
flat angles C4'-P-C4' energy: -48.548
flat angles P-C4'-P energy: -25.465
tors. eta vs tors. theta energy: -63.848
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -711.177995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.177995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.841808 (E_RNA)
where:
Base-Base interactions energy: -507.203
where: short stacking energy: -189.150
Base-Backbone interact. energy: 1.216
local terms energy: -205.854970
where:
bonds (distance) C4'-P energy: -41.484
bonds (distance) P-C4' energy: -38.406
flat angles C4'-P-C4' energy: -46.016
flat angles P-C4'-P energy: -31.326
tors. eta vs tors. theta energy: -48.623
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: 10, replica: 3
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -680.288230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.288230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.316249 (E_RNA)
where:
Base-Base interactions energy: -479.527
where: short stacking energy: -195.078
Base-Backbone interact. energy: -0.934
local terms energy: -200.855724
where:
bonds (distance) C4'-P energy: -34.129
bonds (distance) P-C4' energy: -37.495
flat angles C4'-P-C4' energy: -46.026
flat angles P-C4'-P energy: -29.824
tors. eta vs tors. theta energy: -53.382
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: 1, replica: 4
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -924.607983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.607983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.097459 (E_RNA)
where:
Base-Base interactions energy: -661.343
where: short stacking energy: -265.119
Base-Backbone interact. energy: -0.117
local terms energy: -263.637870
where:
bonds (distance) C4'-P energy: -46.546
bonds (distance) P-C4' energy: -50.769
flat angles C4'-P-C4' energy: -53.087
flat angles P-C4'-P energy: -37.352
tors. eta vs tors. theta energy: -75.884
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -923.988688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.988688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.526876 (E_RNA)
where:
Base-Base interactions energy: -651.232
where: short stacking energy: -271.479
Base-Backbone interact. energy: -1.225
local terms energy: -272.069219
where:
bonds (distance) C4'-P energy: -51.559
bonds (distance) P-C4' energy: -49.837
flat angles C4'-P-C4' energy: -62.237
flat angles P-C4'-P energy: -32.460
tors. eta vs tors. theta energy: -75.975
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: 3, replica: 2
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -888.156239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.156239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.051993 (E_RNA)
where:
Base-Base interactions energy: -616.121
where: short stacking energy: -263.671
Base-Backbone interact. energy: 0.132
local terms energy: -273.063229
where:
bonds (distance) C4'-P energy: -56.432
bonds (distance) P-C4' energy: -50.832
flat angles C4'-P-C4' energy: -54.840
flat angles P-C4'-P energy: -39.009
tors. eta vs tors. theta energy: -71.951
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: 4, replica: 1
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -868.968102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.968102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.073170 (E_RNA)
where:
Base-Base interactions energy: -609.235
where: short stacking energy: -263.733
Base-Backbone interact. energy: -0.074
local terms energy: -260.764914
where:
bonds (distance) C4'-P energy: -50.682
bonds (distance) P-C4' energy: -42.918
flat angles C4'-P-C4' energy: -56.608
flat angles P-C4'-P energy: -36.247
tors. eta vs tors. theta energy: -74.309
Dist. restrs. and SS energy: 1.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -862.189721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.189721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.055255 (E_RNA)
where:
Base-Base interactions energy: -610.791
where: short stacking energy: -252.874
Base-Backbone interact. energy: -0.865
local terms energy: -251.398766
where:
bonds (distance) C4'-P energy: -48.246
bonds (distance) P-C4' energy: -47.842
flat angles C4'-P-C4' energy: -55.268
flat angles P-C4'-P energy: -32.055
tors. eta vs tors. theta energy: -67.987
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: 6, replica: 9
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -807.058435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.058435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.755869 (E_RNA)
where:
Base-Base interactions energy: -557.784
where: short stacking energy: -229.994
Base-Backbone interact. energy: -0.261
local terms energy: -250.709915
where:
bonds (distance) C4'-P energy: -49.307
bonds (distance) P-C4' energy: -47.168
flat angles C4'-P-C4' energy: -46.474
flat angles P-C4'-P energy: -33.119
tors. eta vs tors. theta energy: -74.642
Dist. restrs. and SS energy: 1.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -795.300578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.300578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.716334 (E_RNA)
where:
Base-Base interactions energy: -563.034
where: short stacking energy: -224.894
Base-Backbone interact. energy: 2.916
local terms energy: -239.598163
where:
bonds (distance) C4'-P energy: -45.408
bonds (distance) P-C4' energy: -43.227
flat angles C4'-P-C4' energy: -48.955
flat angles P-C4'-P energy: -36.180
tors. eta vs tors. theta energy: -65.828
Dist. restrs. and SS energy: 4.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -758.530888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.530888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.880594 (E_RNA)
where:
Base-Base interactions energy: -537.442
where: short stacking energy: -224.686
Base-Backbone interact. energy: -0.348
local terms energy: -223.090912
where:
bonds (distance) C4'-P energy: -34.784
bonds (distance) P-C4' energy: -40.142
flat angles C4'-P-C4' energy: -51.373
flat angles P-C4'-P energy: -33.176
tors. eta vs tors. theta energy: -63.615
Dist. restrs. and SS energy: 2.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -725.484434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.484434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.395006 (E_RNA)
where:
Base-Base interactions energy: -516.603
where: short stacking energy: -191.267
Base-Backbone interact. energy: 1.761
local terms energy: -214.552919
where:
bonds (distance) C4'-P energy: -31.524
bonds (distance) P-C4' energy: -48.769
flat angles C4'-P-C4' energy: -49.519
flat angles P-C4'-P energy: -29.435
tors. eta vs tors. theta energy: -55.306
Dist. restrs. and SS energy: 3.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -668.532373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.532373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.223962 (E_RNA)
where:
Base-Base interactions energy: -468.619
where: short stacking energy: -187.163
Base-Backbone interact. energy: 2.869
local terms energy: -205.474034
where:
bonds (distance) C4'-P energy: -46.474
bonds (distance) P-C4' energy: -27.787
flat angles C4'-P-C4' energy: -52.658
flat angles P-C4'-P energy: -31.514
tors. eta vs tors. theta energy: -47.040
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: 1, replica: 6
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -913.407409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.407409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.874939 (E_RNA)
where:
Base-Base interactions energy: -640.364
where: short stacking energy: -267.010
Base-Backbone interact. energy: -0.769
local terms energy: -272.742200
where:
bonds (distance) C4'-P energy: -46.391
bonds (distance) P-C4' energy: -53.637
flat angles C4'-P-C4' energy: -56.010
flat angles P-C4'-P energy: -32.284
tors. eta vs tors. theta energy: -84.420
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: 4
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -903.949854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.949854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.925957 (E_RNA)
where:
Base-Base interactions energy: -635.891
where: short stacking energy: -252.801
Base-Backbone interact. energy: -0.884
local terms energy: -268.151377
where:
bonds (distance) C4'-P energy: -47.422
bonds (distance) P-C4' energy: -46.115
flat angles C4'-P-C4' energy: -56.994
flat angles P-C4'-P energy: -37.003
tors. eta vs tors. theta energy: -80.617
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: 2
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -889.680688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.680688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.266114 (E_RNA)
where:
Base-Base interactions energy: -626.859
where: short stacking energy: -262.163
Base-Backbone interact. energy: -0.387
local terms energy: -263.020827
where:
bonds (distance) C4'-P energy: -52.863
bonds (distance) P-C4' energy: -52.572
flat angles C4'-P-C4' energy: -49.633
flat angles P-C4'-P energy: -39.768
tors. eta vs tors. theta energy: -68.183
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: 4, replica: 1
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -880.966013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.966013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.047028 (E_RNA)
where:
Base-Base interactions energy: -627.485
where: short stacking energy: -265.420
Base-Backbone interact. energy: -0.160
local terms energy: -254.401230
where:
bonds (distance) C4'-P energy: -40.605
bonds (distance) P-C4' energy: -50.582
flat angles C4'-P-C4' energy: -50.116
flat angles P-C4'-P energy: -30.540
tors. eta vs tors. theta energy: -82.558
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: 5, replica: 9
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -843.019903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.019903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.364708 (E_RNA)
where:
Base-Base interactions energy: -603.118
where: short stacking energy: -249.336
Base-Backbone interact. energy: 3.489
local terms energy: -245.735650
where:
bonds (distance) C4'-P energy: -46.829
bonds (distance) P-C4' energy: -36.610
flat angles C4'-P-C4' energy: -51.541
flat angles P-C4'-P energy: -32.384
tors. eta vs tors. theta energy: -78.371
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: 6, replica: 8
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -817.449658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.449658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.831509 (E_RNA)
where:
Base-Base interactions energy: -589.945
where: short stacking energy: -233.773
Base-Backbone interact. energy: -0.574
local terms energy: -228.312110
where:
bonds (distance) C4'-P energy: -41.706
bonds (distance) P-C4' energy: -39.897
flat angles C4'-P-C4' energy: -53.387
flat angles P-C4'-P energy: -31.993
tors. eta vs tors. theta energy: -61.328
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: 7, replica: 7
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -801.198910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.198910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.523163 (E_RNA)
where:
Base-Base interactions energy: -577.872
where: short stacking energy: -224.081
Base-Backbone interact. energy: -0.530
local terms energy: -223.121431
where:
bonds (distance) C4'-P energy: -40.409
bonds (distance) P-C4' energy: -37.683
flat angles C4'-P-C4' energy: -40.170
flat angles P-C4'-P energy: -37.227
tors. eta vs tors. theta energy: -67.632
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -748.786955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.786955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.082617 (E_RNA)
where:
Base-Base interactions energy: -539.437
where: short stacking energy: -197.566
Base-Backbone interact. energy: 1.001
local terms energy: -214.646694
where:
bonds (distance) C4'-P energy: -35.417
bonds (distance) P-C4' energy: -47.459
flat angles C4'-P-C4' energy: -44.525
flat angles P-C4'-P energy: -29.449
tors. eta vs tors. theta energy: -57.796
Dist. restrs. and SS energy: 4.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -741.094549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.094549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.785934 (E_RNA)
where:
Base-Base interactions energy: -541.530
where: short stacking energy: -214.567
Base-Backbone interact. energy: -0.224
local terms energy: -200.032004
where:
bonds (distance) C4'-P energy: -38.497
bonds (distance) P-C4' energy: -29.030
flat angles C4'-P-C4' energy: -51.684
flat angles P-C4'-P energy: -31.983
tors. eta vs tors. theta energy: -48.838
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: 10, replica: 3
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -676.197798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.197798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.762028 (E_RNA)
where:
Base-Base interactions energy: -482.951
where: short stacking energy: -186.540
Base-Backbone interact. energy: -1.709
local terms energy: -196.102430
where:
bonds (distance) C4'-P energy: -39.846
bonds (distance) P-C4' energy: -39.498
flat angles C4'-P-C4' energy: -45.401
flat angles P-C4'-P energy: -29.520
tors. eta vs tors. theta energy: -41.837
Dist. restrs. and SS energy: 4.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -915.413682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.413682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.805198 (E_RNA)
where:
Base-Base interactions energy: -653.347
where: short stacking energy: -274.199
Base-Backbone interact. energy: -0.729
local terms energy: -262.729244
where:
bonds (distance) C4'-P energy: -46.112
bonds (distance) P-C4' energy: -50.121
flat angles C4'-P-C4' energy: -50.472
flat angles P-C4'-P energy: -40.810
tors. eta vs tors. theta energy: -75.215
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: 2, replica: 2
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -904.473506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.473506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.880442 (E_RNA)
where:
Base-Base interactions energy: -649.780
where: short stacking energy: -274.124
Base-Backbone interact. energy: -0.049
local terms energy: -255.052095
where:
bonds (distance) C4'-P energy: -46.418
bonds (distance) P-C4' energy: -47.709
flat angles C4'-P-C4' energy: -45.784
flat angles P-C4'-P energy: -40.877
tors. eta vs tors. theta energy: -74.264
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: 3, replica: 4
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -901.263303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.263303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.862288 (E_RNA)
where:
Base-Base interactions energy: -630.623
where: short stacking energy: -260.199
Base-Backbone interact. energy: 1.252
local terms energy: -272.491434
where:
bonds (distance) C4'-P energy: -45.830
bonds (distance) P-C4' energy: -54.792
flat angles C4'-P-C4' energy: -61.579
flat angles P-C4'-P energy: -36.221
tors. eta vs tors. theta energy: -74.069
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: 1
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -885.557593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.557593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.601287 (E_RNA)
where:
Base-Base interactions energy: -631.365
where: short stacking energy: -251.751
Base-Backbone interact. energy: 1.398
local terms energy: -257.634736
where:
bonds (distance) C4'-P energy: -50.053
bonds (distance) P-C4' energy: -43.379
flat angles C4'-P-C4' energy: -53.980
flat angles P-C4'-P energy: -36.937
tors. eta vs tors. theta energy: -73.286
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: 5, replica: 9
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -823.071206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.071206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.332660 (E_RNA)
where:
Base-Base interactions energy: -578.886
where: short stacking energy: -247.313
Base-Backbone interact. energy: -1.819
local terms energy: -242.627648
where:
bonds (distance) C4'-P energy: -49.205
bonds (distance) P-C4' energy: -37.954
flat angles C4'-P-C4' energy: -48.758
flat angles P-C4'-P energy: -38.532
tors. eta vs tors. theta energy: -68.178
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -823.163997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.163997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.759375 (E_RNA)
where:
Base-Base interactions energy: -590.664
where: short stacking energy: -227.563
Base-Backbone interact. energy: 1.125
local terms energy: -235.219961
where:
bonds (distance) C4'-P energy: -49.453
bonds (distance) P-C4' energy: -43.037
flat angles C4'-P-C4' energy: -49.584
flat angles P-C4'-P energy: -33.260
tors. eta vs tors. theta energy: -59.885
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: 7
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -824.474249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.474249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.688709 (E_RNA)
where:
Base-Base interactions energy: -594.999
where: short stacking energy: -262.949
Base-Backbone interact. energy: -0.086
local terms energy: -230.604065
where:
bonds (distance) C4'-P energy: -43.636
bonds (distance) P-C4' energy: -46.697
flat angles C4'-P-C4' energy: -39.425
flat angles P-C4'-P energy: -22.139
tors. eta vs tors. theta energy: -78.707
Dist. restrs. and SS energy: 1.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -760.692341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.692341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.906780 (E_RNA)
where:
Base-Base interactions energy: -545.131
where: short stacking energy: -220.879
Base-Backbone interact. energy: -0.047
local terms energy: -217.729242
where:
bonds (distance) C4'-P energy: -37.646
bonds (distance) P-C4' energy: -48.092
flat angles C4'-P-C4' energy: -37.238
flat angles P-C4'-P energy: -35.517
tors. eta vs tors. theta energy: -59.236
Dist. restrs. and SS energy: 2.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -715.856035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.856035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.872139 (E_RNA)
where:
Base-Base interactions energy: -505.015
where: short stacking energy: -201.684
Base-Backbone interact. energy: -0.169
local terms energy: -212.688212
where:
bonds (distance) C4'-P energy: -32.750
bonds (distance) P-C4' energy: -49.712
flat angles C4'-P-C4' energy: -46.215
flat angles P-C4'-P energy: -24.598
tors. eta vs tors. theta energy: -59.413
Dist. restrs. and SS energy: 2.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -668.691527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.691527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.999967 (E_RNA)
where:
Base-Base interactions energy: -477.063
where: short stacking energy: -182.626
Base-Backbone interact. energy: -3.961
local terms energy: -189.976251
where:
bonds (distance) C4'-P energy: -40.988
bonds (distance) P-C4' energy: -44.881
flat angles C4'-P-C4' energy: -35.015
flat angles P-C4'-P energy: -25.986
tors. eta vs tors. theta energy: -43.106
Dist. restrs. and SS energy: 2.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -919.202890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.202890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.463683 (E_RNA)
where:
Base-Base interactions energy: -647.226
where: short stacking energy: -277.983
Base-Backbone interact. energy: -0.751
local terms energy: -273.486143
where:
bonds (distance) C4'-P energy: -55.632
bonds (distance) P-C4' energy: -40.322
flat angles C4'-P-C4' energy: -61.874
flat angles P-C4'-P energy: -36.628
tors. eta vs tors. theta energy: -79.029
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: 2, replica: 6
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -917.143287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.143287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.461317 (E_RNA)
where:
Base-Base interactions energy: -642.596
where: short stacking energy: -273.416
Base-Backbone interact. energy: -1.304
local terms energy: -274.561381
where:
bonds (distance) C4'-P energy: -50.294
bonds (distance) P-C4' energy: -55.544
flat angles C4'-P-C4' energy: -56.673
flat angles P-C4'-P energy: -39.728
tors. eta vs tors. theta energy: -72.321
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: 3, replica: 1
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -912.609557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.609557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.463244 (E_RNA)
where:
Base-Base interactions energy: -635.163
where: short stacking energy: -269.008
Base-Backbone interact. energy: -0.284
local terms energy: -278.016146
where:
bonds (distance) C4'-P energy: -53.878
bonds (distance) P-C4' energy: -45.666
flat angles C4'-P-C4' energy: -61.905
flat angles P-C4'-P energy: -39.658
tors. eta vs tors. theta energy: -76.908
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: 4, replica: 4
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -860.985794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.985794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.739784 (E_RNA)
where:
Base-Base interactions energy: -602.924
where: short stacking energy: -258.687
Base-Backbone interact. energy: -2.222
local terms energy: -256.593946
where:
bonds (distance) C4'-P energy: -39.115
bonds (distance) P-C4' energy: -54.679
flat angles C4'-P-C4' energy: -53.065
flat angles P-C4'-P energy: -36.635
tors. eta vs tors. theta energy: -73.101
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: 9
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -839.722638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.722638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.127073 (E_RNA)
where:
Base-Base interactions energy: -589.251
where: short stacking energy: -234.379
Base-Backbone interact. energy: -0.806
local terms energy: -251.070426
where:
bonds (distance) C4'-P energy: -51.159
bonds (distance) P-C4' energy: -50.957
flat angles C4'-P-C4' energy: -47.830
flat angles P-C4'-P energy: -38.384
tors. eta vs tors. theta energy: -62.740
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: 8
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -848.878397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.878397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.560730 (E_RNA)
where:
Base-Base interactions energy: -605.693
where: short stacking energy: -257.825
Base-Backbone interact. energy: -0.805
local terms energy: -243.062243
where:
bonds (distance) C4'-P energy: -41.853
bonds (distance) P-C4' energy: -47.505
flat angles C4'-P-C4' energy: -50.185
flat angles P-C4'-P energy: -35.300
tors. eta vs tors. theta energy: -68.218
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -791.734042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.734042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.482367 (E_RNA)
where:
Base-Base interactions energy: -550.404
where: short stacking energy: -225.095
Base-Backbone interact. energy: -1.607
local terms energy: -241.471352
where:
bonds (distance) C4'-P energy: -45.696
bonds (distance) P-C4' energy: -50.682
flat angles C4'-P-C4' energy: -52.751
flat angles P-C4'-P energy: -24.286
tors. eta vs tors. theta energy: -68.057
Dist. restrs. and SS energy: 1.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -735.217787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.217787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.415264 (E_RNA)
where:
Base-Base interactions energy: -526.155
where: short stacking energy: -204.059
Base-Backbone interact. energy: 1.340
local terms energy: -212.600997
where:
bonds (distance) C4'-P energy: -39.364
bonds (distance) P-C4' energy: -46.532
flat angles C4'-P-C4' energy: -50.188
flat angles P-C4'-P energy: -21.392
tors. eta vs tors. theta energy: -55.124
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: 9, replica: 3
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -652.934162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.934162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.443422 (E_RNA)
where:
Base-Base interactions energy: -457.068
where: short stacking energy: -177.716
Base-Backbone interact. energy: 0.802
local terms energy: -199.177253
where:
bonds (distance) C4'-P energy: -47.405
bonds (distance) P-C4' energy: -39.937
flat angles C4'-P-C4' energy: -41.196
flat angles P-C4'-P energy: -28.284
tors. eta vs tors. theta energy: -42.355
Dist. restrs. and SS energy: 2.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -723.999130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.999130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.601222 (E_RNA)
where:
Base-Base interactions energy: -525.660
where: short stacking energy: -197.642
Base-Backbone interact. energy: -1.167
local terms energy: -198.773708
where:
bonds (distance) C4'-P energy: -25.657
bonds (distance) P-C4' energy: -47.143
flat angles C4'-P-C4' energy: -44.712
flat angles P-C4'-P energy: -28.635
tors. eta vs tors. theta energy: -52.626
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: 1, replica: 2
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -932.061526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.061526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.401450 (E_RNA)
where:
Base-Base interactions energy: -651.209
where: short stacking energy: -277.264
Base-Backbone interact. energy: -0.147
local terms energy: -281.046124
where:
bonds (distance) C4'-P energy: -51.695
bonds (distance) P-C4' energy: -50.458
flat angles C4'-P-C4' energy: -55.530
flat angles P-C4'-P energy: -45.270
tors. eta vs tors. theta energy: -78.094
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: 2, replica: 6
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -921.980395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.980395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.441826 (E_RNA)
where:
Base-Base interactions energy: -647.840
where: short stacking energy: -278.334
Base-Backbone interact. energy: -1.235
local terms energy: -273.366852
where:
bonds (distance) C4'-P energy: -45.628
bonds (distance) P-C4' energy: -52.294
flat angles C4'-P-C4' energy: -60.278
flat angles P-C4'-P energy: -39.822
tors. eta vs tors. theta energy: -75.344
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: 1
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -900.179375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.179375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.604175 (E_RNA)
where:
Base-Base interactions energy: -616.364
where: short stacking energy: -260.125
Base-Backbone interact. energy: -0.069
local terms energy: -284.171318
where:
bonds (distance) C4'-P energy: -56.085
bonds (distance) P-C4' energy: -52.726
flat angles C4'-P-C4' energy: -59.062
flat angles P-C4'-P energy: -41.006
tors. eta vs tors. theta energy: -75.292
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -855.429696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.429696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.312809 (E_RNA)
where:
Base-Base interactions energy: -595.260
where: short stacking energy: -258.887
Base-Backbone interact. energy: -0.813
local terms energy: -260.239617
where:
bonds (distance) C4'-P energy: -49.407
bonds (distance) P-C4' energy: -46.400
flat angles C4'-P-C4' energy: -52.622
flat angles P-C4'-P energy: -41.354
tors. eta vs tors. theta energy: -70.456
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: 5, replica: 9
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -837.219917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.219917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.502388 (E_RNA)
where:
Base-Base interactions energy: -589.778
where: short stacking energy: -244.167
Base-Backbone interact. energy: 3.210
local terms energy: -251.934858
where:
bonds (distance) C4'-P energy: -42.109
bonds (distance) P-C4' energy: -49.793
flat angles C4'-P-C4' energy: -48.385
flat angles P-C4'-P energy: -36.210
tors. eta vs tors. theta energy: -75.437
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: 6, replica: 7
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -854.178563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.178563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.425149 (E_RNA)
where:
Base-Base interactions energy: -602.038
where: short stacking energy: -255.413
Base-Backbone interact. energy: -0.395
local terms energy: -251.992630
where:
bonds (distance) C4'-P energy: -47.733
bonds (distance) P-C4' energy: -48.691
flat angles C4'-P-C4' energy: -55.309
flat angles P-C4'-P energy: -29.959
tors. eta vs tors. theta energy: -70.301
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -808.160088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.160088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.612697 (E_RNA)
where:
Base-Base interactions energy: -569.041
where: short stacking energy: -239.335
Base-Backbone interact. energy: -1.786
local terms energy: -239.785699
where:
bonds (distance) C4'-P energy: -49.999
bonds (distance) P-C4' energy: -42.491
flat angles C4'-P-C4' energy: -53.627
flat angles P-C4'-P energy: -25.307
tors. eta vs tors. theta energy: -68.362
Dist. restrs. and SS energy: 2.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -716.553723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.553723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.835456 (E_RNA)
where:
Base-Base interactions energy: -501.262
where: short stacking energy: -206.538
Base-Backbone interact. energy: 2.712
local terms energy: -221.284795
where:
bonds (distance) C4'-P energy: -43.963
bonds (distance) P-C4' energy: -43.339
flat angles C4'-P-C4' energy: -43.995
flat angles P-C4'-P energy: -31.935
tors. eta vs tors. theta energy: -58.053
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: 9, replica: 3
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -679.648448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.648448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.426141 (E_RNA)
where:
Base-Base interactions energy: -471.480
where: short stacking energy: -195.089
Base-Backbone interact. energy: -1.823
local terms energy: -207.123049
where:
bonds (distance) C4'-P energy: -41.802
bonds (distance) P-C4' energy: -39.695
flat angles C4'-P-C4' energy: -49.938
flat angles P-C4'-P energy: -36.201
tors. eta vs tors. theta energy: -39.488
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: 10, replica: 10
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -738.150467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.150467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.202929 (E_RNA)
where:
Base-Base interactions energy: -524.868
where: short stacking energy: -199.341
Base-Backbone interact. energy: 0.035
local terms energy: -215.369850
where:
bonds (distance) C4'-P energy: -46.096
bonds (distance) P-C4' energy: -42.234
flat angles C4'-P-C4' energy: -47.494
flat angles P-C4'-P energy: -20.635
tors. eta vs tors. theta energy: -58.911
Dist. restrs. and SS energy: 2.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -929.310473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.310473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.003128 (E_RNA)
where:
Base-Base interactions energy: -644.432
where: short stacking energy: -272.775
Base-Backbone interact. energy: -0.565
local terms energy: -285.006336
where:
bonds (distance) C4'-P energy: -54.176
bonds (distance) P-C4' energy: -53.493
flat angles C4'-P-C4' energy: -61.362
flat angles P-C4'-P energy: -34.674
tors. eta vs tors. theta energy: -81.302
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: 416
Temperature: 0.950000
Total energy: -906.390747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.390747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.744390 (E_RNA)
where:
Base-Base interactions energy: -635.083
where: short stacking energy: -262.646
Base-Backbone interact. energy: -1.074
local terms energy: -270.587746
where:
bonds (distance) C4'-P energy: -46.313
bonds (distance) P-C4' energy: -50.815
flat angles C4'-P-C4' energy: -61.419
flat angles P-C4'-P energy: -40.525
tors. eta vs tors. theta energy: -71.516
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -914.034277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.034277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.733593 (E_RNA)
where:
Base-Base interactions energy: -627.392
where: short stacking energy: -260.018
Base-Backbone interact. energy: -0.279
local terms energy: -287.062603
where:
bonds (distance) C4'-P energy: -53.042
bonds (distance) P-C4' energy: -55.476
flat angles C4'-P-C4' energy: -59.076
flat angles P-C4'-P energy: -40.932
tors. eta vs tors. theta energy: -78.536
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: 4
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -880.290247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.290247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.156912 (E_RNA)
where:
Base-Base interactions energy: -623.408
where: short stacking energy: -248.805
Base-Backbone interact. energy: -0.141
local terms energy: -257.607810
where:
bonds (distance) C4'-P energy: -52.929
bonds (distance) P-C4' energy: -41.463
flat angles C4'-P-C4' energy: -55.644
flat angles P-C4'-P energy: -33.892
tors. eta vs tors. theta energy: -73.679
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: 7
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -843.487081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.487081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.255991 (E_RNA)
where:
Base-Base interactions energy: -586.112
where: short stacking energy: -237.972
Base-Backbone interact. energy: -0.593
local terms energy: -257.551356
where:
bonds (distance) C4'-P energy: -52.806
bonds (distance) P-C4' energy: -53.410
flat angles C4'-P-C4' energy: -56.614
flat angles P-C4'-P energy: -26.308
tors. eta vs tors. theta energy: -68.413
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: 6, replica: 9
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -797.672912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.672912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.645494 (E_RNA)
where:
Base-Base interactions energy: -566.178
where: short stacking energy: -237.808
Base-Backbone interact. energy: -0.370
local terms energy: -233.096891
where:
bonds (distance) C4'-P energy: -39.455
bonds (distance) P-C4' energy: -49.700
flat angles C4'-P-C4' energy: -43.715
flat angles P-C4'-P energy: -34.772
tors. eta vs tors. theta energy: -65.455
Dist. restrs. and SS energy: 1.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -750.195661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.195661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.067408 (E_RNA)
where:
Base-Base interactions energy: -552.261
where: short stacking energy: -207.562
Base-Backbone interact. energy: -0.596
local terms energy: -200.210473
where:
bonds (distance) C4'-P energy: -35.129
bonds (distance) P-C4' energy: -39.197
flat angles C4'-P-C4' energy: -51.980
flat angles P-C4'-P energy: -12.725
tors. eta vs tors. theta energy: -61.180
Dist. restrs. and SS energy: 2.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -736.347897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.347897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.448811 (E_RNA)
where:
Base-Base interactions energy: -533.343
where: short stacking energy: -211.158
Base-Backbone interact. energy: 0.113
local terms energy: -206.217832
where:
bonds (distance) C4'-P energy: -42.554
bonds (distance) P-C4' energy: -48.255
flat angles C4'-P-C4' energy: -46.137
flat angles P-C4'-P energy: -13.220
tors. eta vs tors. theta energy: -56.053
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: 9, replica: 10
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -761.870175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.870175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.988955 (E_RNA)
where:
Base-Base interactions energy: -539.388
where: short stacking energy: -225.613
Base-Backbone interact. energy: -0.370
local terms energy: -222.231270
where:
bonds (distance) C4'-P energy: -38.564
bonds (distance) P-C4' energy: -47.082
flat angles C4'-P-C4' energy: -48.236
flat angles P-C4'-P energy: -25.393
tors. eta vs tors. theta energy: -62.957
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -686.744542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.744542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.657276 (E_RNA)
where:
Base-Base interactions energy: -488.316
where: short stacking energy: -199.029
Base-Backbone interact. energy: -0.385
local terms energy: -200.956829
where:
bonds (distance) C4'-P energy: -41.380
bonds (distance) P-C4' energy: -35.124
flat angles C4'-P-C4' energy: -48.260
flat angles P-C4'-P energy: -28.177
tors. eta vs tors. theta energy: -48.015
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: 1, replica: 6
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -933.100212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.100212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.670522 (E_RNA)
where:
Base-Base interactions energy: -658.070
where: short stacking energy: -279.888
Base-Backbone interact. energy: -0.824
local terms energy: -274.776772
where:
bonds (distance) C4'-P energy: -45.039
bonds (distance) P-C4' energy: -48.598
flat angles C4'-P-C4' energy: -61.253
flat angles P-C4'-P energy: -36.554
tors. eta vs tors. theta energy: -83.333
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -903.224582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.224582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.713891 (E_RNA)
where:
Base-Base interactions energy: -626.868
where: short stacking energy: -256.386
Base-Backbone interact. energy: -1.963
local terms energy: -274.883206
where:
bonds (distance) C4'-P energy: -55.706
bonds (distance) P-C4' energy: -49.537
flat angles C4'-P-C4' energy: -56.743
flat angles P-C4'-P energy: -35.767
tors. eta vs tors. theta energy: -77.131
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -893.036516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.036516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.543899 (E_RNA)
where:
Base-Base interactions energy: -614.131
where: short stacking energy: -257.172
Base-Backbone interact. energy: -0.815
local terms energy: -278.598409
where:
bonds (distance) C4'-P energy: -54.259
bonds (distance) P-C4' energy: -47.281
flat angles C4'-P-C4' energy: -56.018
flat angles P-C4'-P energy: -44.284
tors. eta vs tors. theta energy: -76.756
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: 4, replica: 4
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -847.061930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.061930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.707661 (E_RNA)
where:
Base-Base interactions energy: -606.624
where: short stacking energy: -241.800
Base-Backbone interact. energy: -0.354
local terms energy: -240.729551
where:
bonds (distance) C4'-P energy: -39.964
bonds (distance) P-C4' energy: -43.028
flat angles C4'-P-C4' energy: -56.847
flat angles P-C4'-P energy: -34.822
tors. eta vs tors. theta energy: -66.069
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: 7
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -840.087376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.087376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.877899 (E_RNA)
where:
Base-Base interactions energy: -591.609
where: short stacking energy: -235.938
Base-Backbone interact. energy: -0.693
local terms energy: -248.575379
where:
bonds (distance) C4'-P energy: -46.204
bonds (distance) P-C4' energy: -51.465
flat angles C4'-P-C4' energy: -47.200
flat angles P-C4'-P energy: -41.000
tors. eta vs tors. theta energy: -62.706
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: 6, replica: 8
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -816.572449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.572449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.920303 (E_RNA)
where:
Base-Base interactions energy: -577.221
where: short stacking energy: -243.987
Base-Backbone interact. energy: -2.035
local terms energy: -237.664354
where:
bonds (distance) C4'-P energy: -40.012
bonds (distance) P-C4' energy: -45.033
flat angles C4'-P-C4' energy: -54.237
flat angles P-C4'-P energy: -30.921
tors. eta vs tors. theta energy: -67.461
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -760.794595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.794595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.912086 (E_RNA)
where:
Base-Base interactions energy: -534.384
where: short stacking energy: -202.762
Base-Backbone interact. energy: -1.855
local terms energy: -225.673912
where:
bonds (distance) C4'-P energy: -40.540
bonds (distance) P-C4' energy: -50.970
flat angles C4'-P-C4' energy: -50.090
flat angles P-C4'-P energy: -32.382
tors. eta vs tors. theta energy: -51.693
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: 8, replica: 10
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -769.952111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.952111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.643305 (E_RNA)
where:
Base-Base interactions energy: -540.670
where: short stacking energy: -211.020
Base-Backbone interact. energy: -3.106
local terms energy: -227.867697
where:
bonds (distance) C4'-P energy: -41.257
bonds (distance) P-C4' energy: -43.915
flat angles C4'-P-C4' energy: -51.659
flat angles P-C4'-P energy: -23.607
tors. eta vs tors. theta energy: -67.430
Dist. restrs. and SS energy: 1.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -731.959325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.959325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.693550 (E_RNA)
where:
Base-Base interactions energy: -522.279
where: short stacking energy: -203.562
Base-Backbone interact. energy: -0.644
local terms energy: -209.771065
where:
bonds (distance) C4'-P energy: -35.549
bonds (distance) P-C4' energy: -37.037
flat angles C4'-P-C4' energy: -49.076
flat angles P-C4'-P energy: -34.251
tors. eta vs tors. theta energy: -53.858
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: 10, replica: 3
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -730.224865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.224865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.258048 (E_RNA)
where:
Base-Base interactions energy: -514.007
where: short stacking energy: -209.406
Base-Backbone interact. energy: 4.758
local terms energy: -223.008979
where:
bonds (distance) C4'-P energy: -39.398
bonds (distance) P-C4' energy: -42.410
flat angles C4'-P-C4' energy: -51.144
flat angles P-C4'-P energy: -31.271
tors. eta vs tors. theta energy: -58.785
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: 1, replica: 6
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -916.873864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.873864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.596368 (E_RNA)
where:
Base-Base interactions energy: -629.636
where: short stacking energy: -261.747
Base-Backbone interact. energy: -2.286
local terms energy: -285.674594
where:
bonds (distance) C4'-P energy: -55.199
bonds (distance) P-C4' energy: -49.306
flat angles C4'-P-C4' energy: -59.124
flat angles P-C4'-P energy: -41.403
tors. eta vs tors. theta energy: -80.642
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: 2, replica: 2
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -899.293011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.293011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.180614 (E_RNA)
where:
Base-Base interactions energy: -642.449
where: short stacking energy: -267.105
Base-Backbone interact. energy: 0.584
local terms energy: -258.316095
where:
bonds (distance) C4'-P energy: -42.618
bonds (distance) P-C4' energy: -38.207
flat angles C4'-P-C4' energy: -57.995
flat angles P-C4'-P energy: -37.700
tors. eta vs tors. theta energy: -81.796
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: 3, replica: 4
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -882.151421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.151421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.135981 (E_RNA)
where:
Base-Base interactions energy: -609.984
where: short stacking energy: -239.393
Base-Backbone interact. energy: -0.597
local terms energy: -272.554296
where:
bonds (distance) C4'-P energy: -52.277
bonds (distance) P-C4' energy: -54.308
flat angles C4'-P-C4' energy: -55.145
flat angles P-C4'-P energy: -44.165
tors. eta vs tors. theta energy: -66.660
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: 1
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -875.752748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.752748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.413189 (E_RNA)
where:
Base-Base interactions energy: -613.650
where: short stacking energy: -258.108
Base-Backbone interact. energy: 0.630
local terms energy: -263.393067
where:
bonds (distance) C4'-P energy: -48.875
bonds (distance) P-C4' energy: -48.812
flat angles C4'-P-C4' energy: -55.833
flat angles P-C4'-P energy: -37.511
tors. eta vs tors. theta energy: -72.361
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: 7
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -843.310042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.310042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.820017 (E_RNA)
where:
Base-Base interactions energy: -595.493
where: short stacking energy: -233.606
Base-Backbone interact. energy: -0.277
local terms energy: -248.050534
where:
bonds (distance) C4'-P energy: -34.771
bonds (distance) P-C4' energy: -58.306
flat angles C4'-P-C4' energy: -49.065
flat angles P-C4'-P energy: -36.758
tors. eta vs tors. theta energy: -69.150
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -783.896647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.896647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.844713 (E_RNA)
where:
Base-Base interactions energy: -563.202
where: short stacking energy: -244.375
Base-Backbone interact. energy: -1.538
local terms energy: -221.104584
where:
bonds (distance) C4'-P energy: -40.909
bonds (distance) P-C4' energy: -33.349
flat angles C4'-P-C4' energy: -45.357
flat angles P-C4'-P energy: -34.714
tors. eta vs tors. theta energy: -66.776
Dist. restrs. and SS energy: 1.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -775.073158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.073158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.813715 (E_RNA)
where:
Base-Base interactions energy: -560.122
where: short stacking energy: -213.189
Base-Backbone interact. energy: -0.626
local terms energy: -215.065078
where:
bonds (distance) C4'-P energy: -28.611
bonds (distance) P-C4' energy: -48.257
flat angles C4'-P-C4' energy: -53.556
flat angles P-C4'-P energy: -30.765
tors. eta vs tors. theta energy: -53.876
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -755.354458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.354458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.638132 (E_RNA)
where:
Base-Base interactions energy: -530.288
where: short stacking energy: -212.205
Base-Backbone interact. energy: -0.427
local terms energy: -225.922897
where:
bonds (distance) C4'-P energy: -32.108
bonds (distance) P-C4' energy: -43.284
flat angles C4'-P-C4' energy: -53.885
flat angles P-C4'-P energy: -37.765
tors. eta vs tors. theta energy: -58.881
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: 9, replica: 3
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -709.408691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.408691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.376838 (E_RNA)
where:
Base-Base interactions energy: -503.650
where: short stacking energy: -193.045
Base-Backbone interact. energy: 0.361
local terms energy: -208.088289
where:
bonds (distance) C4'-P energy: -39.254
bonds (distance) P-C4' energy: -39.886
flat angles C4'-P-C4' energy: -42.605
flat angles P-C4'-P energy: -31.754
tors. eta vs tors. theta energy: -54.588
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: 10, replica: 5
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -666.129651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.129651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.413544 (E_RNA)
where:
Base-Base interactions energy: -483.090
where: short stacking energy: -187.656
Base-Backbone interact. energy: -1.130
local terms energy: -185.193330
where:
bonds (distance) C4'-P energy: -27.306
bonds (distance) P-C4' energy: -33.125
flat angles C4'-P-C4' energy: -40.879
flat angles P-C4'-P energy: -34.838
tors. eta vs tors. theta energy: -49.046
Dist. restrs. and SS energy: 3.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -917.047207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.047207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.804378 (E_RNA)
where:
Base-Base interactions energy: -635.525
where: short stacking energy: -274.902
Base-Backbone interact. energy: -0.741
local terms energy: -281.538544
where:
bonds (distance) C4'-P energy: -50.102
bonds (distance) P-C4' energy: -53.897
flat angles C4'-P-C4' energy: -57.237
flat angles P-C4'-P energy: -42.130
tors. eta vs tors. theta energy: -78.172
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: 2, replica: 2
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -902.989069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.989069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.835520 (E_RNA)
where:
Base-Base interactions energy: -632.101
where: short stacking energy: -264.174
Base-Backbone interact. energy: -1.072
local terms energy: -271.663054
where:
bonds (distance) C4'-P energy: -45.686
bonds (distance) P-C4' energy: -50.595
flat angles C4'-P-C4' energy: -57.639
flat angles P-C4'-P energy: -37.868
tors. eta vs tors. theta energy: -79.875
Dist. restrs. and SS energy: 1.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -898.267396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.267396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.855967 (E_RNA)
where:
Base-Base interactions energy: -628.818
where: short stacking energy: -255.139
Base-Backbone interact. energy: -0.867
local terms energy: -269.171752
where:
bonds (distance) C4'-P energy: -44.991
bonds (distance) P-C4' energy: -54.811
flat angles C4'-P-C4' energy: -55.491
flat angles P-C4'-P energy: -36.677
tors. eta vs tors. theta energy: -77.202
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -876.684129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.684129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.451334 (E_RNA)
where:
Base-Base interactions energy: -615.835
where: short stacking energy: -275.505
Base-Backbone interact. energy: -0.075
local terms energy: -261.541102
where:
bonds (distance) C4'-P energy: -48.689
bonds (distance) P-C4' energy: -43.859
flat angles C4'-P-C4' energy: -57.022
flat angles P-C4'-P energy: -34.633
tors. eta vs tors. theta energy: -77.337
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: 7
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -843.299692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.299692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.263442 (E_RNA)
where:
Base-Base interactions energy: -590.332
where: short stacking energy: -254.763
Base-Backbone interact. energy: -0.110
local terms energy: -253.821170
where:
bonds (distance) C4'-P energy: -43.478
bonds (distance) P-C4' energy: -51.856
flat angles C4'-P-C4' energy: -51.687
flat angles P-C4'-P energy: -31.273
tors. eta vs tors. theta energy: -75.527
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: 419
Temperature: 1.150000
Total energy: -820.375099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.375099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.813225 (E_RNA)
where:
Base-Base interactions energy: -586.112
where: short stacking energy: -231.834
Base-Backbone interact. energy: -0.519
local terms energy: -234.182285
where:
bonds (distance) C4'-P energy: -41.794
bonds (distance) P-C4' energy: -43.900
flat angles C4'-P-C4' energy: -48.685
flat angles P-C4'-P energy: -37.041
tors. eta vs tors. theta energy: -62.762
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: 7, replica: 8
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -758.166992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.166992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.917867 (E_RNA)
where:
Base-Base interactions energy: -516.634
where: short stacking energy: -210.424
Base-Backbone interact. energy: -0.877
local terms energy: -241.406736
where:
bonds (distance) C4'-P energy: -46.556
bonds (distance) P-C4' energy: -53.119
flat angles C4'-P-C4' energy: -58.088
flat angles P-C4'-P energy: -24.056
tors. eta vs tors. theta energy: -59.588
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -771.948177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.948177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.774680 (E_RNA)
where:
Base-Base interactions energy: -532.549
where: short stacking energy: -214.135
Base-Backbone interact. energy: -2.473
local terms energy: -237.752573
where:
bonds (distance) C4'-P energy: -46.151
bonds (distance) P-C4' energy: -56.388
flat angles C4'-P-C4' energy: -48.146
flat angles P-C4'-P energy: -33.506
tors. eta vs tors. theta energy: -53.561
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: 9, replica: 9
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -703.096542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.096542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.525895 (E_RNA)
where:
Base-Base interactions energy: -507.678
where: short stacking energy: -202.391
Base-Backbone interact. energy: 0.498
local terms energy: -198.346113
where:
bonds (distance) C4'-P energy: -43.337
bonds (distance) P-C4' energy: -25.146
flat angles C4'-P-C4' energy: -51.145
flat angles P-C4'-P energy: -24.355
tors. eta vs tors. theta energy: -54.362
Dist. restrs. and SS energy: 2.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -684.931157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.931157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.085645 (E_RNA)
where:
Base-Base interactions energy: -490.109
where: short stacking energy: -191.726
Base-Backbone interact. energy: -0.157
local terms energy: -196.820164
where:
bonds (distance) C4'-P energy: -32.439
bonds (distance) P-C4' energy: -37.397
flat angles C4'-P-C4' energy: -51.033
flat angles P-C4'-P energy: -29.250
tors. eta vs tors. theta energy: -46.701
Dist. restrs. and SS energy: 2.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -936.477718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.477718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.112945 (E_RNA)
where:
Base-Base interactions energy: -658.174
where: short stacking energy: -269.192
Base-Backbone interact. energy: -0.673
local terms energy: -278.265700
where:
bonds (distance) C4'-P energy: -48.848
bonds (distance) P-C4' energy: -50.897
flat angles C4'-P-C4' energy: -57.420
flat angles P-C4'-P energy: -44.681
tors. eta vs tors. theta energy: -76.419
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: 2
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -904.986625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.986625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.414258 (E_RNA)
where:
Base-Base interactions energy: -629.035
where: short stacking energy: -259.436
Base-Backbone interact. energy: -0.914
local terms energy: -275.465203
where:
bonds (distance) C4'-P energy: -40.263
bonds (distance) P-C4' energy: -49.424
flat angles C4'-P-C4' energy: -64.168
flat angles P-C4'-P energy: -40.857
tors. eta vs tors. theta energy: -80.752
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: 3, replica: 1
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -891.520051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.520051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.673527 (E_RNA)
where:
Base-Base interactions energy: -629.980
where: short stacking energy: -262.970
Base-Backbone interact. energy: -0.092
local terms energy: -262.600811
where:
bonds (distance) C4'-P energy: -52.789
bonds (distance) P-C4' energy: -51.898
flat angles C4'-P-C4' energy: -53.976
flat angles P-C4'-P energy: -34.100
tors. eta vs tors. theta energy: -69.838
Dist. restrs. and SS energy: 1.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -873.351776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.351776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.178174 (E_RNA)
where:
Base-Base interactions energy: -604.133
where: short stacking energy: -256.287
Base-Backbone interact. energy: -0.273
local terms energy: -269.772701
where:
bonds (distance) C4'-P energy: -48.987
bonds (distance) P-C4' energy: -52.779
flat angles C4'-P-C4' energy: -50.693
flat angles P-C4'-P energy: -38.700
tors. eta vs tors. theta energy: -78.613
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: 5, replica: 7
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -851.225726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.225726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.278671 (E_RNA)
where:
Base-Base interactions energy: -614.816
where: short stacking energy: -256.259
Base-Backbone interact. energy: 3.359
local terms energy: -239.821718
where:
bonds (distance) C4'-P energy: -40.767
bonds (distance) P-C4' energy: -35.857
flat angles C4'-P-C4' energy: -53.716
flat angles P-C4'-P energy: -38.899
tors. eta vs tors. theta energy: -70.583
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -828.166388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.166388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.396483 (E_RNA)
where:
Base-Base interactions energy: -566.604
where: short stacking energy: -233.038
Base-Backbone interact. energy: -0.261
local terms energy: -261.532013
where:
bonds (distance) C4'-P energy: -43.614
bonds (distance) P-C4' energy: -55.892
flat angles C4'-P-C4' energy: -54.722
flat angles P-C4'-P energy: -32.164
tors. eta vs tors. theta energy: -75.140
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -778.608750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.608750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.311490 (E_RNA)
where:
Base-Base interactions energy: -553.993
where: short stacking energy: -226.518
Base-Backbone interact. energy: 0.032
local terms energy: -225.350616
where:
bonds (distance) C4'-P energy: -43.394
bonds (distance) P-C4' energy: -36.927
flat angles C4'-P-C4' energy: -45.996
flat angles P-C4'-P energy: -27.010
tors. eta vs tors. theta energy: -72.024
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: 8
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -749.399567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.399567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.618642 (E_RNA)
where:
Base-Base interactions energy: -520.854
where: short stacking energy: -208.487
Base-Backbone interact. energy: -1.066
local terms energy: -230.698641
where:
bonds (distance) C4'-P energy: -45.894
bonds (distance) P-C4' energy: -48.499
flat angles C4'-P-C4' energy: -47.883
flat angles P-C4'-P energy: -28.054
tors. eta vs tors. theta energy: -60.369
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: 420
Temperature: 1.300000
Total energy: -701.610537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.610537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.130098 (E_RNA)
where:
Base-Base interactions energy: -495.625
where: short stacking energy: -193.537
Base-Backbone interact. energy: -0.682
local terms energy: -208.822855
where:
bonds (distance) C4'-P energy: -36.012
bonds (distance) P-C4' energy: -45.183
flat angles C4'-P-C4' energy: -48.212
flat angles P-C4'-P energy: -26.320
tors. eta vs tors. theta energy: -53.095
Dist. restrs. and SS energy: 3.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -654.624532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.624532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.293316 (E_RNA)
where:
Base-Base interactions energy: -435.739
where: short stacking energy: -174.214
Base-Backbone interact. energy: -1.116
local terms energy: -219.438194
where:
bonds (distance) C4'-P energy: -50.035
bonds (distance) P-C4' energy: -48.808
flat angles C4'-P-C4' energy: -55.931
flat angles P-C4'-P energy: -28.338
tors. eta vs tors. theta energy: -36.326
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: 1, replica: 6
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -939.475435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.475435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.217282 (E_RNA)
where:
Base-Base interactions energy: -671.926
where: short stacking energy: -271.807
Base-Backbone interact. energy: -0.747
local terms energy: -267.543629
where:
bonds (distance) C4'-P energy: -51.327
bonds (distance) P-C4' energy: -47.607
flat angles C4'-P-C4' energy: -52.781
flat angles P-C4'-P energy: -41.649
tors. eta vs tors. theta energy: -74.181
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: 2, replica: 2
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -903.308891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.308891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.843344 (E_RNA)
where:
Base-Base interactions energy: -629.039
where: short stacking energy: -253.643
Base-Backbone interact. energy: -0.494
local terms energy: -274.309946
where:
bonds (distance) C4'-P energy: -52.909
bonds (distance) P-C4' energy: -49.749
flat angles C4'-P-C4' energy: -52.016
flat angles P-C4'-P energy: -49.390
tors. eta vs tors. theta energy: -70.245
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: 421
Temperature: 1.000000
Total energy: -897.604918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.604918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.913739 (E_RNA)
where:
Base-Base interactions energy: -621.619
where: short stacking energy: -251.086
Base-Backbone interact. energy: -1.240
local terms energy: -275.055178
where:
bonds (distance) C4'-P energy: -45.489
bonds (distance) P-C4' energy: -58.751
flat angles C4'-P-C4' energy: -59.247
flat angles P-C4'-P energy: -39.313
tors. eta vs tors. theta energy: -72.255
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -879.627269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.627269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.596566 (E_RNA)
where:
Base-Base interactions energy: -618.296
where: short stacking energy: -259.879
Base-Backbone interact. energy: -1.671
local terms energy: -260.630098
where:
bonds (distance) C4'-P energy: -43.130
bonds (distance) P-C4' energy: -48.423
flat angles C4'-P-C4' energy: -60.102
flat angles P-C4'-P energy: -33.537
tors. eta vs tors. theta energy: -75.439
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: 7
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -841.110633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.110633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.213260 (E_RNA)
where:
Base-Base interactions energy: -591.887
where: short stacking energy: -248.335
Base-Backbone interact. energy: -0.895
local terms energy: -249.430935
where:
bonds (distance) C4'-P energy: -53.823
bonds (distance) P-C4' energy: -45.689
flat angles C4'-P-C4' energy: -55.008
flat angles P-C4'-P energy: -32.939
tors. eta vs tors. theta energy: -61.972
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: 10
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -809.930085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.930085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.108823 (E_RNA)
where:
Base-Base interactions energy: -573.714
where: short stacking energy: -241.886
Base-Backbone interact. energy: -0.162
local terms energy: -236.233121
where:
bonds (distance) C4'-P energy: -48.858
bonds (distance) P-C4' energy: -39.500
flat angles C4'-P-C4' energy: -51.399
flat angles P-C4'-P energy: -30.025
tors. eta vs tors. theta energy: -66.451
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -778.537883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.537883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.607585 (E_RNA)
where:
Base-Base interactions energy: -557.500
where: short stacking energy: -235.465
Base-Backbone interact. energy: -2.935
local terms energy: -219.172761
where:
bonds (distance) C4'-P energy: -31.756
bonds (distance) P-C4' energy: -41.392
flat angles C4'-P-C4' energy: -51.203
flat angles P-C4'-P energy: -35.325
tors. eta vs tors. theta energy: -59.498
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: 8, replica: 9
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -759.290871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.290871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.136533 (E_RNA)
where:
Base-Base interactions energy: -526.099
where: short stacking energy: -211.686
Base-Backbone interact. energy: 1.944
local terms energy: -235.980703
where:
bonds (distance) C4'-P energy: -52.802
bonds (distance) P-C4' energy: -51.613
flat angles C4'-P-C4' energy: -50.001
flat angles P-C4'-P energy: -30.248
tors. eta vs tors. theta energy: -51.316
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -712.783827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.783827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.586807 (E_RNA)
where:
Base-Base interactions energy: -509.375
where: short stacking energy: -192.553
Base-Backbone interact. energy: 1.597
local terms energy: -205.808666
where:
bonds (distance) C4'-P energy: -43.496
bonds (distance) P-C4' energy: -43.521
flat angles C4'-P-C4' energy: -38.794
flat angles P-C4'-P energy: -29.849
tors. eta vs tors. theta energy: -50.149
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: 10, replica: 5
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -660.233713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.233713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.229023 (E_RNA)
where:
Base-Base interactions energy: -463.624
where: short stacking energy: -181.288
Base-Backbone interact. energy: -0.336
local terms energy: -198.268626
where:
bonds (distance) C4'-P energy: -35.981
bonds (distance) P-C4' energy: -43.430
flat angles C4'-P-C4' energy: -46.766
flat angles P-C4'-P energy: -18.927
tors. eta vs tors. theta energy: -53.165
Dist. restrs. and SS energy: 1.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -924.243288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.243288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.610244 (E_RNA)
where:
Base-Base interactions energy: -656.469
where: short stacking energy: -265.518
Base-Backbone interact. energy: -1.156
local terms energy: -266.986044
where:
bonds (distance) C4'-P energy: -52.554
bonds (distance) P-C4' energy: -54.341
flat angles C4'-P-C4' energy: -54.055
flat angles P-C4'-P energy: -28.920
tors. eta vs tors. theta energy: -77.115
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -908.371056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.371056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.730574 (E_RNA)
where:
Base-Base interactions energy: -633.226
where: short stacking energy: -266.416
Base-Backbone interact. energy: -0.177
local terms energy: -275.328412
where:
bonds (distance) C4'-P energy: -49.981
bonds (distance) P-C4' energy: -52.337
flat angles C4'-P-C4' energy: -58.324
flat angles P-C4'-P energy: -38.802
tors. eta vs tors. theta energy: -75.884
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -900.537429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.537429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.071225 (E_RNA)
where:
Base-Base interactions energy: -636.429
where: short stacking energy: -262.017
Base-Backbone interact. energy: -0.604
local terms energy: -264.037965
where:
bonds (distance) C4'-P energy: -50.375
bonds (distance) P-C4' energy: -42.745
flat angles C4'-P-C4' energy: -59.298
flat angles P-C4'-P energy: -40.366
tors. eta vs tors. theta energy: -71.254
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: 4, replica: 1
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -856.603579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.603579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.480175 (E_RNA)
where:
Base-Base interactions energy: -596.683
where: short stacking energy: -245.271
Base-Backbone interact. energy: -0.035
local terms energy: -260.762056
where:
bonds (distance) C4'-P energy: -50.782
bonds (distance) P-C4' energy: -47.195
flat angles C4'-P-C4' energy: -56.618
flat angles P-C4'-P energy: -38.810
tors. eta vs tors. theta energy: -67.356
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: 5, replica: 7
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -833.542678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.542678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.733449 (E_RNA)
where:
Base-Base interactions energy: -591.562
where: short stacking energy: -235.745
Base-Backbone interact. energy: -0.590
local terms energy: -242.581982
where:
bonds (distance) C4'-P energy: -40.027
bonds (distance) P-C4' energy: -47.445
flat angles C4'-P-C4' energy: -54.793
flat angles P-C4'-P energy: -34.258
tors. eta vs tors. theta energy: -66.059
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: 10
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -814.317866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.317866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.784971 (E_RNA)
where:
Base-Base interactions energy: -575.117
where: short stacking energy: -225.157
Base-Backbone interact. energy: -0.724
local terms energy: -239.944306
where:
bonds (distance) C4'-P energy: -52.117
bonds (distance) P-C4' energy: -43.929
flat angles C4'-P-C4' energy: -46.943
flat angles P-C4'-P energy: -39.586
tors. eta vs tors. theta energy: -57.369
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: 7, replica: 9
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -764.453651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.453651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.237362 (E_RNA)
where:
Base-Base interactions energy: -547.069
where: short stacking energy: -218.901
Base-Backbone interact. energy: -0.007
local terms energy: -220.161935
where:
bonds (distance) C4'-P energy: -34.473
bonds (distance) P-C4' energy: -46.832
flat angles C4'-P-C4' energy: -55.361
flat angles P-C4'-P energy: -24.420
tors. eta vs tors. theta energy: -59.076
Dist. restrs. and SS energy: 2.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -730.212402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.212402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.255463 (E_RNA)
where:
Base-Base interactions energy: -508.693
where: short stacking energy: -211.121
Base-Backbone interact. energy: 2.096
local terms energy: -224.658838
where:
bonds (distance) C4'-P energy: -40.759
bonds (distance) P-C4' energy: -41.811
flat angles C4'-P-C4' energy: -41.543
flat angles P-C4'-P energy: -40.858
tors. eta vs tors. theta energy: -59.688
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: 9, replica: 8
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -689.753849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.753849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.460164 (E_RNA)
where:
Base-Base interactions energy: -487.581
where: short stacking energy: -183.981
Base-Backbone interact. energy: -1.284
local terms energy: -202.595805
where:
bonds (distance) C4'-P energy: -52.731
bonds (distance) P-C4' energy: -40.555
flat angles C4'-P-C4' energy: -51.079
flat angles P-C4'-P energy: -15.437
tors. eta vs tors. theta energy: -42.794
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: 10, replica: 5
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -639.446889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.446889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.639388 (E_RNA)
where:
Base-Base interactions energy: -452.836
where: short stacking energy: -192.824
Base-Backbone interact. energy: -1.058
local terms energy: -189.745228
where:
bonds (distance) C4'-P energy: -25.649
bonds (distance) P-C4' energy: -48.151
flat angles C4'-P-C4' energy: -42.059
flat angles P-C4'-P energy: -27.917
tors. eta vs tors. theta energy: -45.969
Dist. restrs. and SS energy: 4.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -936.648647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.648647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.122405 (E_RNA)
where:
Base-Base interactions energy: -666.210
where: short stacking energy: -273.720
Base-Backbone interact. energy: 0.200
local terms energy: -271.112583
where:
bonds (distance) C4'-P energy: -48.346
bonds (distance) P-C4' energy: -52.167
flat angles C4'-P-C4' energy: -55.273
flat angles P-C4'-P energy: -43.224
tors. eta vs tors. theta energy: -72.103
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: 4
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -911.974311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.974311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.071836 (E_RNA)
where:
Base-Base interactions energy: -630.906
where: short stacking energy: -251.886
Base-Backbone interact. energy: -0.389
local terms energy: -280.777381
where:
bonds (distance) C4'-P energy: -50.124
bonds (distance) P-C4' energy: -56.430
flat angles C4'-P-C4' energy: -58.011
flat angles P-C4'-P energy: -45.577
tors. eta vs tors. theta energy: -70.635
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -888.159733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.159733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.349734 (E_RNA)
where:
Base-Base interactions energy: -634.890
where: short stacking energy: -259.833
Base-Backbone interact. energy: -1.115
local terms energy: -252.344391
where:
bonds (distance) C4'-P energy: -50.763
bonds (distance) P-C4' energy: -43.340
flat angles C4'-P-C4' energy: -54.596
flat angles P-C4'-P energy: -34.374
tors. eta vs tors. theta energy: -69.271
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -846.527272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.527272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.145870 (E_RNA)
where:
Base-Base interactions energy: -605.184
where: short stacking energy: -239.234
Base-Backbone interact. energy: -1.364
local terms energy: -240.597949
where:
bonds (distance) C4'-P energy: -48.996
bonds (distance) P-C4' energy: -53.566
flat angles C4'-P-C4' energy: -47.262
flat angles P-C4'-P energy: -30.547
tors. eta vs tors. theta energy: -60.227
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: 5, replica: 7
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -823.669130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.669130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.622864 (E_RNA)
where:
Base-Base interactions energy: -566.430
where: short stacking energy: -233.199
Base-Backbone interact. energy: -0.685
local terms energy: -257.507639
where:
bonds (distance) C4'-P energy: -34.676
bonds (distance) P-C4' energy: -58.464
flat angles C4'-P-C4' energy: -55.748
flat angles P-C4'-P energy: -45.957
tors. eta vs tors. theta energy: -62.663
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: 6, replica: 10
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -801.227648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.227648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.393020 (E_RNA)
where:
Base-Base interactions energy: -560.813
where: short stacking energy: -239.727
Base-Backbone interact. energy: 0.925
local terms energy: -243.505385
where:
bonds (distance) C4'-P energy: -45.173
bonds (distance) P-C4' energy: -40.541
flat angles C4'-P-C4' energy: -55.544
flat angles P-C4'-P energy: -31.729
tors. eta vs tors. theta energy: -70.518
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: 7, replica: 9
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -771.332968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.332968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.748200 (E_RNA)
where:
Base-Base interactions energy: -562.913
where: short stacking energy: -225.834
Base-Backbone interact. energy: -0.042
local terms energy: -210.793778
where:
bonds (distance) C4'-P energy: -38.271
bonds (distance) P-C4' energy: -43.943
flat angles C4'-P-C4' energy: -44.219
flat angles P-C4'-P energy: -25.158
tors. eta vs tors. theta energy: -59.203
Dist. restrs. and SS energy: 2.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -769.713787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.713787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.264138 (E_RNA)
where:
Base-Base interactions energy: -549.308
where: short stacking energy: -211.198
Base-Backbone interact. energy: -1.130
local terms energy: -219.825469
where:
bonds (distance) C4'-P energy: -36.296
bonds (distance) P-C4' energy: -45.445
flat angles C4'-P-C4' energy: -49.604
flat angles P-C4'-P energy: -31.383
tors. eta vs tors. theta energy: -57.098
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -678.898230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.898230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.430720 (E_RNA)
where:
Base-Base interactions energy: -474.848
where: short stacking energy: -197.166
Base-Backbone interact. energy: -0.853
local terms energy: -207.729315
where:
bonds (distance) C4'-P energy: -38.706
bonds (distance) P-C4' energy: -42.693
flat angles C4'-P-C4' energy: -48.452
flat angles P-C4'-P energy: -29.233
tors. eta vs tors. theta energy: -48.645
Dist. restrs. and SS energy: 4.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -712.437944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.437944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.096911 (E_RNA)
where:
Base-Base interactions energy: -503.649
where: short stacking energy: -202.350
Base-Backbone interact. energy: 1.079
local terms energy: -211.527255
where:
bonds (distance) C4'-P energy: -28.073
bonds (distance) P-C4' energy: -38.022
flat angles C4'-P-C4' energy: -49.023
flat angles P-C4'-P energy: -30.025
tors. eta vs tors. theta energy: -66.385
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: 1, replica: 6
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -927.097723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.097723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.701480 (E_RNA)
where:
Base-Base interactions energy: -626.894
where: short stacking energy: -265.269
Base-Backbone interact. energy: -0.089
local terms energy: -300.718749
where:
bonds (distance) C4'-P energy: -66.110
bonds (distance) P-C4' energy: -57.878
flat angles C4'-P-C4' energy: -52.958
flat angles P-C4'-P energy: -39.112
tors. eta vs tors. theta energy: -84.661
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: 2, replica: 4
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -921.908382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.908382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.261570 (E_RNA)
where:
Base-Base interactions energy: -639.449
where: short stacking energy: -262.965
Base-Backbone interact. energy: -1.337
local terms energy: -281.475122
where:
bonds (distance) C4'-P energy: -51.539
bonds (distance) P-C4' energy: -54.772
flat angles C4'-P-C4' energy: -53.855
flat angles P-C4'-P energy: -45.009
tors. eta vs tors. theta energy: -76.300
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -866.593382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.593382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.404020 (E_RNA)
where:
Base-Base interactions energy: -614.131
where: short stacking energy: -243.063
Base-Backbone interact. energy: -1.290
local terms energy: -251.983599
where:
bonds (distance) C4'-P energy: -46.611
bonds (distance) P-C4' energy: -48.514
flat angles C4'-P-C4' energy: -55.541
flat angles P-C4'-P energy: -33.544
tors. eta vs tors. theta energy: -67.774
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: 4, replica: 1
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -847.748793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.748793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.071400 (E_RNA)
where:
Base-Base interactions energy: -607.411
where: short stacking energy: -248.960
Base-Backbone interact. energy: -0.331
local terms energy: -240.329164
where:
bonds (distance) C4'-P energy: -40.046
bonds (distance) P-C4' energy: -44.253
flat angles C4'-P-C4' energy: -53.538
flat angles P-C4'-P energy: -33.107
tors. eta vs tors. theta energy: -69.385
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -829.694488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.694488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.774845 (E_RNA)
where:
Base-Base interactions energy: -593.905
where: short stacking energy: -247.533
Base-Backbone interact. energy: -1.169
local terms energy: -236.700709
where:
bonds (distance) C4'-P energy: -49.799
bonds (distance) P-C4' energy: -47.677
flat angles C4'-P-C4' energy: -50.879
flat angles P-C4'-P energy: -20.058
tors. eta vs tors. theta energy: -68.288
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: 6, replica: 7
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -790.295387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.295387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.321389 (E_RNA)
where:
Base-Base interactions energy: -564.263
where: short stacking energy: -230.209
Base-Backbone interact. energy: 0.573
local terms energy: -227.630927
where:
bonds (distance) C4'-P energy: -32.002
bonds (distance) P-C4' energy: -49.160
flat angles C4'-P-C4' energy: -52.544
flat angles P-C4'-P energy: -34.509
tors. eta vs tors. theta energy: -59.416
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: 7, replica: 3
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -761.013807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.013807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.087813 (E_RNA)
where:
Base-Base interactions energy: -547.575
where: short stacking energy: -228.897
Base-Backbone interact. energy: -0.324
local terms energy: -215.188752
where:
bonds (distance) C4'-P energy: -30.464
bonds (distance) P-C4' energy: -38.875
flat angles C4'-P-C4' energy: -44.856
flat angles P-C4'-P energy: -33.495
tors. eta vs tors. theta energy: -67.498
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: 8, replica: 9
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -736.966409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.966409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.321752 (E_RNA)
where:
Base-Base interactions energy: -527.252
where: short stacking energy: -213.915
Base-Backbone interact. energy: -0.225
local terms energy: -210.844083
where:
bonds (distance) C4'-P energy: -37.785
bonds (distance) P-C4' energy: -44.949
flat angles C4'-P-C4' energy: -40.559
flat angles P-C4'-P energy: -28.026
tors. eta vs tors. theta energy: -59.525
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: 9, replica: 8
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -660.341724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.341724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.793181 (E_RNA)
where:
Base-Base interactions energy: -470.616
where: short stacking energy: -188.179
Base-Backbone interact. energy: -0.563
local terms energy: -194.614136
where:
bonds (distance) C4'-P energy: -40.972
bonds (distance) P-C4' energy: -35.059
flat angles C4'-P-C4' energy: -48.817
flat angles P-C4'-P energy: -26.421
tors. eta vs tors. theta energy: -43.346
Dist. restrs. and SS energy: 5.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -649.156590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.156590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.145450 (E_RNA)
where:
Base-Base interactions energy: -449.885
where: short stacking energy: -176.293
Base-Backbone interact. energy: -0.366
local terms energy: -205.894727
where:
bonds (distance) C4'-P energy: -46.184
bonds (distance) P-C4' energy: -48.100
flat angles C4'-P-C4' energy: -51.321
flat angles P-C4'-P energy: -25.373
tors. eta vs tors. theta energy: -34.916
Dist. restrs. and SS energy: 6.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -941.019185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.019185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.271769 (E_RNA)
where:
Base-Base interactions energy: -659.343
where: short stacking energy: -285.771
Base-Backbone interact. energy: -0.723
local terms energy: -281.205196
where:
bonds (distance) C4'-P energy: -50.351
bonds (distance) P-C4' energy: -51.979
flat angles C4'-P-C4' energy: -57.276
flat angles P-C4'-P energy: -36.539
tors. eta vs tors. theta energy: -85.060
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -913.902665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.902665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.480996 (E_RNA)
where:
Base-Base interactions energy: -635.159
where: short stacking energy: -270.385
Base-Backbone interact. energy: 0.436
local terms energy: -279.757823
where:
bonds (distance) C4'-P energy: -55.904
bonds (distance) P-C4' energy: -48.583
flat angles C4'-P-C4' energy: -52.847
flat angles P-C4'-P energy: -42.527
tors. eta vs tors. theta energy: -79.896
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: 3, replica: 2
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -883.592929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.592929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.945109 (E_RNA)
where:
Base-Base interactions energy: -636.545
where: short stacking energy: -274.244
Base-Backbone interact. energy: 2.393
local terms energy: -249.793850
where:
bonds (distance) C4'-P energy: -42.053
bonds (distance) P-C4' energy: -45.965
flat angles C4'-P-C4' energy: -55.592
flat angles P-C4'-P energy: -35.315
tors. eta vs tors. theta energy: -70.869
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: 4, replica: 1
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -857.052804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.052804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.806490 (E_RNA)
where:
Base-Base interactions energy: -617.867
where: short stacking energy: -243.590
Base-Backbone interact. energy: -0.976
local terms energy: -239.963068
where:
bonds (distance) C4'-P energy: -49.188
bonds (distance) P-C4' energy: -46.215
flat angles C4'-P-C4' energy: -52.086
flat angles P-C4'-P energy: -33.003
tors. eta vs tors. theta energy: -59.472
Dist. restrs. and SS energy: 1.754 (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: 10
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -831.329408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.329408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.884177 (E_RNA)
where:
Base-Base interactions energy: -591.807
where: short stacking energy: -238.266
Base-Backbone interact. energy: 0.017
local terms energy: -241.094178
where:
bonds (distance) C4'-P energy: -42.072
bonds (distance) P-C4' energy: -50.776
flat angles C4'-P-C4' energy: -57.415
flat angles P-C4'-P energy: -28.088
tors. eta vs tors. theta energy: -62.743
Dist. restrs. and SS energy: 1.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -797.423725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.423725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.743928 (E_RNA)
where:
Base-Base interactions energy: -575.248
where: short stacking energy: -212.490
Base-Backbone interact. energy: -1.223
local terms energy: -221.272664
where:
bonds (distance) C4'-P energy: -42.490
bonds (distance) P-C4' energy: -37.911
flat angles C4'-P-C4' energy: -47.541
flat angles P-C4'-P energy: -33.830
tors. eta vs tors. theta energy: -59.501
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: 7, replica: 3
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -786.923418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.923418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.692029 (E_RNA)
where:
Base-Base interactions energy: -565.329
where: short stacking energy: -231.849
Base-Backbone interact. energy: -0.676
local terms energy: -221.686341
where:
bonds (distance) C4'-P energy: -39.750
bonds (distance) P-C4' energy: -39.597
flat angles C4'-P-C4' energy: -56.926
flat angles P-C4'-P energy: -24.181
tors. eta vs tors. theta energy: -61.232
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: 8, replica: 9
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -723.042042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.042042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.257472 (E_RNA)
where:
Base-Base interactions energy: -511.692
where: short stacking energy: -211.402
Base-Backbone interact. energy: -0.424
local terms energy: -219.142021
where:
bonds (distance) C4'-P energy: -44.578
bonds (distance) P-C4' energy: -40.489
flat angles C4'-P-C4' energy: -47.640
flat angles P-C4'-P energy: -30.492
tors. eta vs tors. theta energy: -55.941
Dist. restrs. and SS energy: 8.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -704.468769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.468769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.617280 (E_RNA)
where:
Base-Base interactions energy: -499.190
where: short stacking energy: -199.613
Base-Backbone interact. energy: -0.441
local terms energy: -205.986253
where:
bonds (distance) C4'-P energy: -41.001
bonds (distance) P-C4' energy: -43.927
flat angles C4'-P-C4' energy: -41.705
flat angles P-C4'-P energy: -22.885
tors. eta vs tors. theta energy: -56.468
Dist. restrs. and SS energy: 1.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -654.383456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.383456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.319273 (E_RNA)
where:
Base-Base interactions energy: -472.893
where: short stacking energy: -188.433
Base-Backbone interact. energy: -1.775
local terms energy: -185.650744
where:
bonds (distance) C4'-P energy: -24.521
bonds (distance) P-C4' energy: -37.953
flat angles C4'-P-C4' energy: -43.837
flat angles P-C4'-P energy: -31.410
tors. eta vs tors. theta energy: -47.930
Dist. restrs. and SS energy: 5.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -934.110694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.110694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.716160 (E_RNA)
where:
Base-Base interactions energy: -643.644
where: short stacking energy: -281.596
Base-Backbone interact. energy: -0.895
local terms energy: -290.177430
where:
bonds (distance) C4'-P energy: -48.281
bonds (distance) P-C4' energy: -55.223
flat angles C4'-P-C4' energy: -59.661
flat angles P-C4'-P energy: -41.319
tors. eta vs tors. theta energy: -85.693
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: 2, replica: 4
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -912.448622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.448622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.101331 (E_RNA)
where:
Base-Base interactions energy: -640.145
where: short stacking energy: -270.394
Base-Backbone interact. energy: -0.194
local terms energy: -272.762401
where:
bonds (distance) C4'-P energy: -51.369
bonds (distance) P-C4' energy: -49.486
flat angles C4'-P-C4' energy: -56.111
flat angles P-C4'-P energy: -40.014
tors. eta vs tors. theta energy: -75.781
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: 3, replica: 1
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -874.279304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.279304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.512940 (E_RNA)
where:
Base-Base interactions energy: -609.947
where: short stacking energy: -249.415
Base-Backbone interact. energy: -0.054
local terms energy: -264.511213
where:
bonds (distance) C4'-P energy: -51.992
bonds (distance) P-C4' energy: -52.878
flat angles C4'-P-C4' energy: -59.090
flat angles P-C4'-P energy: -36.690
tors. eta vs tors. theta energy: -63.860
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: 2
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -865.226901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.226901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.623033 (E_RNA)
where:
Base-Base interactions energy: -608.402
where: short stacking energy: -236.933
Base-Backbone interact. energy: -1.027
local terms energy: -256.194327
where:
bonds (distance) C4'-P energy: -51.123
bonds (distance) P-C4' energy: -44.740
flat angles C4'-P-C4' energy: -55.650
flat angles P-C4'-P energy: -35.687
tors. eta vs tors. theta energy: -68.995
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -850.258946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.258946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.539014 (E_RNA)
where:
Base-Base interactions energy: -608.295
where: short stacking energy: -247.249
Base-Backbone interact. energy: -0.270
local terms energy: -243.973516
where:
bonds (distance) C4'-P energy: -49.150
bonds (distance) P-C4' energy: -47.361
flat angles C4'-P-C4' energy: -42.428
flat angles P-C4'-P energy: -38.695
tors. eta vs tors. theta energy: -66.340
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: 6, replica: 10
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -831.069322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.069322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.201291 (E_RNA)
where:
Base-Base interactions energy: -579.696
where: short stacking energy: -243.207
Base-Backbone interact. energy: -1.733
local terms energy: -250.771997
where:
bonds (distance) C4'-P energy: -44.788
bonds (distance) P-C4' energy: -52.913
flat angles C4'-P-C4' energy: -48.141
flat angles P-C4'-P energy: -35.513
tors. eta vs tors. theta energy: -69.417
Dist. restrs. and SS energy: 1.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -733.809661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.809661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.772283 (E_RNA)
where:
Base-Base interactions energy: -509.341
where: short stacking energy: -205.946
Base-Backbone interact. energy: -1.592
local terms energy: -226.839598
where:
bonds (distance) C4'-P energy: -35.467
bonds (distance) P-C4' energy: -57.372
flat angles C4'-P-C4' energy: -47.388
flat angles P-C4'-P energy: -34.409
tors. eta vs tors. theta energy: -52.203
Dist. restrs. and SS energy: 3.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -747.844132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.844132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.994540 (E_RNA)
where:
Base-Base interactions energy: -514.812
where: short stacking energy: -216.799
Base-Backbone interact. energy: -0.792
local terms energy: -233.391019
where:
bonds (distance) C4'-P energy: -41.751
bonds (distance) P-C4' energy: -48.794
flat angles C4'-P-C4' energy: -50.762
flat angles P-C4'-P energy: -33.499
tors. eta vs tors. theta energy: -58.585
Dist. restrs. and SS energy: 1.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -670.857549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.857549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.641241 (E_RNA)
where:
Base-Base interactions energy: -463.926
where: short stacking energy: -194.303
Base-Backbone interact. energy: 0.491
local terms energy: -208.206132
where:
bonds (distance) C4'-P energy: -42.537
bonds (distance) P-C4' energy: -41.963
flat angles C4'-P-C4' energy: -45.018
flat angles P-C4'-P energy: -35.323
tors. eta vs tors. theta energy: -43.366
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: 10, replica: 5
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -696.517902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.517902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.088559 (E_RNA)
where:
Base-Base interactions energy: -509.054
where: short stacking energy: -208.939
Base-Backbone interact. energy: 1.360
local terms energy: -190.394546
where:
bonds (distance) C4'-P energy: -33.813
bonds (distance) P-C4' energy: -29.303
flat angles C4'-P-C4' energy: -44.442
flat angles P-C4'-P energy: -25.680
tors. eta vs tors. theta energy: -57.156
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: 1, replica: 6
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -943.698861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.698861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.931715 (E_RNA)
where:
Base-Base interactions energy: -659.823
where: short stacking energy: -289.242
Base-Backbone interact. energy: -0.010
local terms energy: -284.099201
where:
bonds (distance) C4'-P energy: -51.076
bonds (distance) P-C4' energy: -47.949
flat angles C4'-P-C4' energy: -57.860
flat angles P-C4'-P energy: -45.426
tors. eta vs tors. theta energy: -81.788
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -902.768482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.768482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.818811 (E_RNA)
where:
Base-Base interactions energy: -618.556
where: short stacking energy: -258.209
Base-Backbone interact. energy: -0.146
local terms energy: -285.117678
where:
bonds (distance) C4'-P energy: -53.770
bonds (distance) P-C4' energy: -53.351
flat angles C4'-P-C4' energy: -59.543
flat angles P-C4'-P energy: -40.665
tors. eta vs tors. theta energy: -77.788
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: 3, replica: 1
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -887.512195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.512195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.880124 (E_RNA)
where:
Base-Base interactions energy: -625.211
where: short stacking energy: -263.506
Base-Backbone interact. energy: -1.365
local terms energy: -261.304707
where:
bonds (distance) C4'-P energy: -51.344
bonds (distance) P-C4' energy: -51.170
flat angles C4'-P-C4' energy: -59.485
flat angles P-C4'-P energy: -34.130
tors. eta vs tors. theta energy: -65.175
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -880.011514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.011514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.822223 (E_RNA)
where:
Base-Base interactions energy: -628.791
where: short stacking energy: -247.617
Base-Backbone interact. energy: 1.116
local terms energy: -253.147233
where:
bonds (distance) C4'-P energy: -48.755
bonds (distance) P-C4' energy: -48.381
flat angles C4'-P-C4' energy: -57.834
flat angles P-C4'-P energy: -27.953
tors. eta vs tors. theta energy: -70.224
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: 5, replica: 2
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -847.398765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.398765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.719854 (E_RNA)
where:
Base-Base interactions energy: -583.789
where: short stacking energy: -237.826
Base-Backbone interact. energy: -1.423
local terms energy: -262.507919
where:
bonds (distance) C4'-P energy: -48.328
bonds (distance) P-C4' energy: -52.301
flat angles C4'-P-C4' energy: -57.371
flat angles P-C4'-P energy: -35.209
tors. eta vs tors. theta energy: -69.299
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -811.111394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.111394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.074531 (E_RNA)
where:
Base-Base interactions energy: -575.329
where: short stacking energy: -224.524
Base-Backbone interact. energy: -0.540
local terms energy: -236.205164
where:
bonds (distance) C4'-P energy: -48.756
bonds (distance) P-C4' energy: -43.570
flat angles C4'-P-C4' energy: -49.387
flat angles P-C4'-P energy: -34.708
tors. eta vs tors. theta energy: -59.784
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: 9
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -728.160558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.160558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.362019 (E_RNA)
where:
Base-Base interactions energy: -532.204
where: short stacking energy: -212.321
Base-Backbone interact. energy: -0.618
local terms energy: -198.539616
where:
bonds (distance) C4'-P energy: -33.591
bonds (distance) P-C4' energy: -45.274
flat angles C4'-P-C4' energy: -41.897
flat angles P-C4'-P energy: -27.106
tors. eta vs tors. theta energy: -50.671
Dist. restrs. and SS energy: 3.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 427
Temperature: 1.250000
Total energy: -743.670740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.670740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.452509 (E_RNA)
where:
Base-Base interactions energy: -528.690
where: short stacking energy: -196.413
Base-Backbone interact. energy: -1.285
local terms energy: -215.477730
where:
bonds (distance) C4'-P energy: -41.739
bonds (distance) P-C4' energy: -47.283
flat angles C4'-P-C4' energy: -47.295
flat angles P-C4'-P energy: -25.339
tors. eta vs tors. theta energy: -53.822
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: 9, replica: 8
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -694.464147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.464147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.531059 (E_RNA)
where:
Base-Base interactions energy: -482.891
where: short stacking energy: -195.953
Base-Backbone interact. energy: -1.576
local terms energy: -211.063362
where:
bonds (distance) C4'-P energy: -47.038
bonds (distance) P-C4' energy: -41.308
flat angles C4'-P-C4' energy: -49.104
flat angles P-C4'-P energy: -31.942
tors. eta vs tors. theta energy: -41.671
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: 427
Temperature: 1.350000
Total energy: -736.480569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.480569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.269853 (E_RNA)
where:
Base-Base interactions energy: -531.983
where: short stacking energy: -206.195
Base-Backbone interact. energy: -0.263
local terms energy: -205.023610
where:
bonds (distance) C4'-P energy: -35.457
bonds (distance) P-C4' energy: -29.843
flat angles C4'-P-C4' energy: -54.911
flat angles P-C4'-P energy: -28.150
tors. eta vs tors. theta energy: -56.663
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: 1, replica: 4
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -930.771634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.771634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.382121 (E_RNA)
where:
Base-Base interactions energy: -642.021
where: short stacking energy: -276.026
Base-Backbone interact. energy: -0.044
local terms energy: -289.317332
where:
bonds (distance) C4'-P energy: -49.205
bonds (distance) P-C4' energy: -56.357
flat angles C4'-P-C4' energy: -60.678
flat angles P-C4'-P energy: -45.850
tors. eta vs tors. theta energy: -77.227
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: 2, replica: 6
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -915.976122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.976122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.710612 (E_RNA)
where:
Base-Base interactions energy: -638.918
where: short stacking energy: -274.413
Base-Backbone interact. energy: -1.171
local terms energy: -276.621361
where:
bonds (distance) C4'-P energy: -52.229
bonds (distance) P-C4' energy: -53.752
flat angles C4'-P-C4' energy: -54.647
flat angles P-C4'-P energy: -38.437
tors. eta vs tors. theta energy: -77.556
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: 7
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -867.962861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.962861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.934670 (E_RNA)
where:
Base-Base interactions energy: -614.817
where: short stacking energy: -244.369
Base-Backbone interact. energy: 1.039
local terms energy: -255.156222
where:
bonds (distance) C4'-P energy: -46.781
bonds (distance) P-C4' energy: -50.822
flat angles C4'-P-C4' energy: -57.435
flat angles P-C4'-P energy: -33.219
tors. eta vs tors. theta energy: -66.899
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: 4, replica: 1
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -858.324882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.324882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.391100 (E_RNA)
where:
Base-Base interactions energy: -604.677
where: short stacking energy: -243.142
Base-Backbone interact. energy: -0.668
local terms energy: -253.045694
where:
bonds (distance) C4'-P energy: -44.296
bonds (distance) P-C4' energy: -47.512
flat angles C4'-P-C4' energy: -56.900
flat angles P-C4'-P energy: -38.029
tors. eta vs tors. theta energy: -66.309
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -858.041224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.041224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.924672 (E_RNA)
where:
Base-Base interactions energy: -601.975
where: short stacking energy: -240.563
Base-Backbone interact. energy: 0.001
local terms energy: -256.950359
where:
bonds (distance) C4'-P energy: -45.530
bonds (distance) P-C4' energy: -47.606
flat angles C4'-P-C4' energy: -58.815
flat angles P-C4'-P energy: -35.081
tors. eta vs tors. theta energy: -69.919
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: 6, replica: 10
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -816.255410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.255410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.970619 (E_RNA)
where:
Base-Base interactions energy: -581.646
where: short stacking energy: -240.903
Base-Backbone interact. energy: -0.366
local terms energy: -234.958032
where:
bonds (distance) C4'-P energy: -47.263
bonds (distance) P-C4' energy: -34.142
flat angles C4'-P-C4' energy: -55.488
flat angles P-C4'-P energy: -31.764
tors. eta vs tors. theta energy: -66.301
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -774.012555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.012555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.732040 (E_RNA)
where:
Base-Base interactions energy: -558.017
where: short stacking energy: -231.897
Base-Backbone interact. energy: 1.231
local terms energy: -217.946123
where:
bonds (distance) C4'-P energy: -39.628
bonds (distance) P-C4' energy: -41.542
flat angles C4'-P-C4' energy: -45.558
flat angles P-C4'-P energy: -30.721
tors. eta vs tors. theta energy: -60.498
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: 9
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -747.458318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.458318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.212958 (E_RNA)
where:
Base-Base interactions energy: -515.448
where: short stacking energy: -203.112
Base-Backbone interact. energy: -0.102
local terms energy: -233.662997
where:
bonds (distance) C4'-P energy: -43.694
bonds (distance) P-C4' energy: -52.543
flat angles C4'-P-C4' energy: -50.194
flat angles P-C4'-P energy: -31.212
tors. eta vs tors. theta energy: -56.020
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: 5
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -766.772927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.772927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.831208 (E_RNA)
where:
Base-Base interactions energy: -552.753
where: short stacking energy: -209.442
Base-Backbone interact. energy: -0.651
local terms energy: -214.426692
where:
bonds (distance) C4'-P energy: -35.621
bonds (distance) P-C4' energy: -34.287
flat angles C4'-P-C4' energy: -52.427
flat angles P-C4'-P energy: -33.438
tors. eta vs tors. theta energy: -58.654
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: 10, replica: 8
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -661.323269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.323269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.086676 (E_RNA)
where:
Base-Base interactions energy: -456.956
where: short stacking energy: -169.086
Base-Backbone interact. energy: -0.551
local terms energy: -205.579293
where:
bonds (distance) C4'-P energy: -37.993
bonds (distance) P-C4' energy: -41.246
flat angles C4'-P-C4' energy: -47.405
flat angles P-C4'-P energy: -40.438
tors. eta vs tors. theta energy: -38.497
Dist. restrs. and SS energy: 1.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -932.188415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.188415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.781575 (E_RNA)
where:
Base-Base interactions energy: -658.467
where: short stacking energy: -273.641
Base-Backbone interact. energy: -0.807
local terms energy: -273.507769
where:
bonds (distance) C4'-P energy: -46.421
bonds (distance) P-C4' energy: -54.003
flat angles C4'-P-C4' energy: -52.931
flat angles P-C4'-P energy: -41.607
tors. eta vs tors. theta energy: -78.546
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: 2, replica: 7
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -905.457038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.457038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.943046 (E_RNA)
where:
Base-Base interactions energy: -644.307
where: short stacking energy: -263.067
Base-Backbone interact. energy: -0.303
local terms energy: -261.332561
where:
bonds (distance) C4'-P energy: -39.748
bonds (distance) P-C4' energy: -56.745
flat angles C4'-P-C4' energy: -49.334
flat angles P-C4'-P energy: -38.723
tors. eta vs tors. theta energy: -76.782
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -908.238857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.238857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.816232 (E_RNA)
where:
Base-Base interactions energy: -619.289
where: short stacking energy: -261.248
Base-Backbone interact. energy: -1.425
local terms energy: -288.102762
where:
bonds (distance) C4'-P energy: -51.219
bonds (distance) P-C4' energy: -55.811
flat angles C4'-P-C4' energy: -60.247
flat angles P-C4'-P energy: -38.867
tors. eta vs tors. theta energy: -81.959
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -883.746929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.746929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.282956 (E_RNA)
where:
Base-Base interactions energy: -621.891
where: short stacking energy: -249.388
Base-Backbone interact. energy: -0.600
local terms energy: -261.792078
where:
bonds (distance) C4'-P energy: -52.905
bonds (distance) P-C4' energy: -38.397
flat angles C4'-P-C4' energy: -56.916
flat angles P-C4'-P energy: -37.936
tors. eta vs tors. theta energy: -75.637
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: 5, replica: 1
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -828.858627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.858627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.936241 (E_RNA)
where:
Base-Base interactions energy: -594.908
where: short stacking energy: -240.577
Base-Backbone interact. energy: -0.496
local terms energy: -234.531780
where:
bonds (distance) C4'-P energy: -52.545
bonds (distance) P-C4' energy: -45.708
flat angles C4'-P-C4' energy: -45.677
flat angles P-C4'-P energy: -26.695
tors. eta vs tors. theta energy: -63.906
Dist. restrs. and SS energy: 1.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -825.828105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.828105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.786215 (E_RNA)
where:
Base-Base interactions energy: -591.857
where: short stacking energy: -241.352
Base-Backbone interact. energy: -0.035
local terms energy: -234.894096
where:
bonds (distance) C4'-P energy: -48.888
bonds (distance) P-C4' energy: -44.495
flat angles C4'-P-C4' energy: -52.587
flat angles P-C4'-P energy: -23.435
tors. eta vs tors. theta energy: -65.489
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: 7, replica: 3
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -799.605209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.605209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.786061 (E_RNA)
where:
Base-Base interactions energy: -555.308
where: short stacking energy: -230.625
Base-Backbone interact. energy: -0.858
local terms energy: -244.620364
where:
bonds (distance) C4'-P energy: -42.262
bonds (distance) P-C4' energy: -47.824
flat angles C4'-P-C4' energy: -55.853
flat angles P-C4'-P energy: -36.226
tors. eta vs tors. theta energy: -62.455
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: 5
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -787.640530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.640530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.299412 (E_RNA)
where:
Base-Base interactions energy: -541.402
where: short stacking energy: -219.550
Base-Backbone interact. energy: -1.004
local terms energy: -246.893137
where:
bonds (distance) C4'-P energy: -49.465
bonds (distance) P-C4' energy: -46.189
flat angles C4'-P-C4' energy: -49.179
flat angles P-C4'-P energy: -36.896
tors. eta vs tors. theta energy: -65.163
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: 9
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -721.035774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.035774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.830231 (E_RNA)
where:
Base-Base interactions energy: -505.988
where: short stacking energy: -198.575
Base-Backbone interact. energy: -1.579
local terms energy: -214.263261
where:
bonds (distance) C4'-P energy: -34.132
bonds (distance) P-C4' energy: -49.488
flat angles C4'-P-C4' energy: -45.319
flat angles P-C4'-P energy: -25.733
tors. eta vs tors. theta energy: -59.592
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: 10, replica: 8
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -687.865387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.865387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.322368 (E_RNA)
where:
Base-Base interactions energy: -502.122
where: short stacking energy: -199.591
Base-Backbone interact. energy: -3.170
local terms energy: -184.030166
where:
bonds (distance) C4'-P energy: -32.750
bonds (distance) P-C4' energy: -32.804
flat angles C4'-P-C4' energy: -41.866
flat angles P-C4'-P energy: -30.602
tors. eta vs tors. theta energy: -46.008
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: 1, replica: 7
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -917.819702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.819702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.292245 (E_RNA)
where:
Base-Base interactions energy: -640.203
where: short stacking energy: -274.212
Base-Backbone interact. energy: 0.197
local terms energy: -278.286381
where:
bonds (distance) C4'-P energy: -54.180
bonds (distance) P-C4' energy: -54.007
flat angles C4'-P-C4' energy: -53.088
flat angles P-C4'-P energy: -44.167
tors. eta vs tors. theta energy: -72.844
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: 4
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -921.079250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.079250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.553586 (E_RNA)
where:
Base-Base interactions energy: -635.774
where: short stacking energy: -256.530
Base-Backbone interact. energy: 2.241
local terms energy: -288.020156
where:
bonds (distance) C4'-P energy: -51.196
bonds (distance) P-C4' energy: -54.533
flat angles C4'-P-C4' energy: -56.210
flat angles P-C4'-P energy: -45.747
tors. eta vs tors. theta energy: -80.333
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: 3, replica: 2
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -890.745169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.745169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.470993 (E_RNA)
where:
Base-Base interactions energy: -621.327
where: short stacking energy: -250.599
Base-Backbone interact. energy: -1.216
local terms energy: -268.928090
where:
bonds (distance) C4'-P energy: -45.169
bonds (distance) P-C4' energy: -51.493
flat angles C4'-P-C4' energy: -51.404
flat angles P-C4'-P energy: -45.544
tors. eta vs tors. theta energy: -75.318
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: 4, replica: 6
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -873.492240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.492240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.101951 (E_RNA)
where:
Base-Base interactions energy: -610.779
where: short stacking energy: -259.636
Base-Backbone interact. energy: -0.119
local terms energy: -263.203522
where:
bonds (distance) C4'-P energy: -45.573
bonds (distance) P-C4' energy: -46.333
flat angles C4'-P-C4' energy: -55.778
flat angles P-C4'-P energy: -37.768
tors. eta vs tors. theta energy: -77.751
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: 5, replica: 1
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -841.015542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.015542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.785265 (E_RNA)
where:
Base-Base interactions energy: -599.136
where: short stacking energy: -236.663
Base-Backbone interact. energy: -0.593
local terms energy: -242.056317
where:
bonds (distance) C4'-P energy: -50.803
bonds (distance) P-C4' energy: -50.708
flat angles C4'-P-C4' energy: -51.623
flat angles P-C4'-P energy: -30.588
tors. eta vs tors. theta energy: -58.335
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: 10
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -800.158203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.158203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.104277 (E_RNA)
where:
Base-Base interactions energy: -565.119
where: short stacking energy: -225.323
Base-Backbone interact. energy: -1.012
local terms energy: -234.973296
where:
bonds (distance) C4'-P energy: -42.826
bonds (distance) P-C4' energy: -44.492
flat angles C4'-P-C4' energy: -46.352
flat angles P-C4'-P energy: -34.935
tors. eta vs tors. theta energy: -66.369
Dist. restrs. and SS energy: 0.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -770.369685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.369685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.894096 (E_RNA)
where:
Base-Base interactions energy: -552.974
where: short stacking energy: -210.564
Base-Backbone interact. energy: -1.993
local terms energy: -217.927378
where:
bonds (distance) C4'-P energy: -41.174
bonds (distance) P-C4' energy: -42.791
flat angles C4'-P-C4' energy: -45.196
flat angles P-C4'-P energy: -28.993
tors. eta vs tors. theta energy: -59.773
Dist. restrs. and SS energy: 2.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -792.177939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.177939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.909890 (E_RNA)
where:
Base-Base interactions energy: -558.486
where: short stacking energy: -221.313
Base-Backbone interact. energy: -0.164
local terms energy: -234.260115
where:
bonds (distance) C4'-P energy: -43.848
bonds (distance) P-C4' energy: -51.444
flat angles C4'-P-C4' energy: -52.543
flat angles P-C4'-P energy: -29.748
tors. eta vs tors. theta energy: -56.677
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: 9, replica: 9
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -700.567677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.567677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.456230 (E_RNA)
where:
Base-Base interactions energy: -489.905
where: short stacking energy: -188.179
Base-Backbone interact. energy: -0.312
local terms energy: -211.238714
where:
bonds (distance) C4'-P energy: -47.535
bonds (distance) P-C4' energy: -43.275
flat angles C4'-P-C4' energy: -43.571
flat angles P-C4'-P energy: -21.995
tors. eta vs tors. theta energy: -54.862
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -679.071102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.071102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.910235 (E_RNA)
where:
Base-Base interactions energy: -474.742
where: short stacking energy: -195.886
Base-Backbone interact. energy: -1.404
local terms energy: -203.763939
where:
bonds (distance) C4'-P energy: -47.580
bonds (distance) P-C4' energy: -33.840
flat angles C4'-P-C4' energy: -42.050
flat angles P-C4'-P energy: -31.324
tors. eta vs tors. theta energy: -48.970
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: 1, replica: 7
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -913.192907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.192907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.821088 (E_RNA)
where:
Base-Base interactions energy: -644.674
where: short stacking energy: -270.731
Base-Backbone interact. energy: -0.151
local terms energy: -268.996000
where:
bonds (distance) C4'-P energy: -46.682
bonds (distance) P-C4' energy: -56.950
flat angles C4'-P-C4' energy: -58.024
flat angles P-C4'-P energy: -35.696
tors. eta vs tors. theta energy: -71.644
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: 2, replica: 2
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -924.700952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.700952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.120560 (E_RNA)
where:
Base-Base interactions energy: -659.236
where: short stacking energy: -290.291
Base-Backbone interact. energy: -0.664
local terms energy: -265.219575
where:
bonds (distance) C4'-P energy: -51.252
bonds (distance) P-C4' energy: -42.198
flat angles C4'-P-C4' energy: -53.502
flat angles P-C4'-P energy: -34.393
tors. eta vs tors. theta energy: -83.875
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: 3, replica: 4
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -890.376156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.376156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.379682 (E_RNA)
where:
Base-Base interactions energy: -623.648
where: short stacking energy: -260.088
Base-Backbone interact. energy: -0.313
local terms energy: -267.419267
where:
bonds (distance) C4'-P energy: -53.858
bonds (distance) P-C4' energy: -44.623
flat angles C4'-P-C4' energy: -59.219
flat angles P-C4'-P energy: -34.156
tors. eta vs tors. theta energy: -75.564
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: 4, replica: 6
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -873.319399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.319399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.897355 (E_RNA)
where:
Base-Base interactions energy: -607.979
where: short stacking energy: -263.371
Base-Backbone interact. energy: -0.507
local terms energy: -265.410915
where:
bonds (distance) C4'-P energy: -51.589
bonds (distance) P-C4' energy: -56.440
flat angles C4'-P-C4' energy: -45.428
flat angles P-C4'-P energy: -35.653
tors. eta vs tors. theta energy: -76.301
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: 1
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -837.482305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.482305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.968772 (E_RNA)
where:
Base-Base interactions energy: -588.658
where: short stacking energy: -246.957
Base-Backbone interact. energy: 0.317
local terms energy: -249.627561
where:
bonds (distance) C4'-P energy: -41.327
bonds (distance) P-C4' energy: -51.249
flat angles C4'-P-C4' energy: -45.749
flat angles P-C4'-P energy: -43.108
tors. eta vs tors. theta energy: -68.194
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -820.134566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.134566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.101475 (E_RNA)
where:
Base-Base interactions energy: -586.005
where: short stacking energy: -243.608
Base-Backbone interact. energy: -2.039
local terms energy: -235.058005
where:
bonds (distance) C4'-P energy: -43.716
bonds (distance) P-C4' energy: -49.051
flat angles C4'-P-C4' energy: -44.818
flat angles P-C4'-P energy: -33.164
tors. eta vs tors. theta energy: -64.309
Dist. restrs. and SS energy: 2.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -791.865353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.865353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.633554 (E_RNA)
where:
Base-Base interactions energy: -562.625
where: short stacking energy: -236.778
Base-Backbone interact. energy: -0.254
local terms energy: -229.754645
where:
bonds (distance) C4'-P energy: -41.079
bonds (distance) P-C4' energy: -43.764
flat angles C4'-P-C4' energy: -48.541
flat angles P-C4'-P energy: -40.226
tors. eta vs tors. theta energy: -56.144
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -789.396179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.396179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.920654 (E_RNA)
where:
Base-Base interactions energy: -557.971
where: short stacking energy: -233.247
Base-Backbone interact. energy: -3.066
local terms energy: -229.883827
where:
bonds (distance) C4'-P energy: -28.959
bonds (distance) P-C4' energy: -57.784
flat angles C4'-P-C4' energy: -52.041
flat angles P-C4'-P energy: -29.232
tors. eta vs tors. theta energy: -61.868
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: 9, replica: 5
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -748.567868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.567868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.677122 (E_RNA)
where:
Base-Base interactions energy: -537.101
where: short stacking energy: -200.105
Base-Backbone interact. energy: 1.958
local terms energy: -214.533939
where:
bonds (distance) C4'-P energy: -41.197
bonds (distance) P-C4' energy: -46.747
flat angles C4'-P-C4' energy: -49.344
flat angles P-C4'-P energy: -27.074
tors. eta vs tors. theta energy: -50.171
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: 10, replica: 8
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -704.408608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.408608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.708201 (E_RNA)
where:
Base-Base interactions energy: -509.558
where: short stacking energy: -202.841
Base-Backbone interact. energy: -0.794
local terms energy: -195.355640
where:
bonds (distance) C4'-P energy: -26.084
bonds (distance) P-C4' energy: -46.914
flat angles C4'-P-C4' energy: -46.268
flat angles P-C4'-P energy: -24.098
tors. eta vs tors. theta energy: -51.991
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: 1, replica: 2
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -936.185267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.185267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.516631 (E_RNA)
where:
Base-Base interactions energy: -657.236
where: short stacking energy: -273.372
Base-Backbone interact. energy: 1.086
local terms energy: -280.366837
where:
bonds (distance) C4'-P energy: -47.944
bonds (distance) P-C4' energy: -55.220
flat angles C4'-P-C4' energy: -64.352
flat angles P-C4'-P energy: -34.521
tors. eta vs tors. theta energy: -78.330
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: 7
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -907.608026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.608026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.280984 (E_RNA)
where:
Base-Base interactions energy: -634.882
where: short stacking energy: -268.870
Base-Backbone interact. energy: -0.286
local terms energy: -273.113035
where:
bonds (distance) C4'-P energy: -48.563
bonds (distance) P-C4' energy: -46.369
flat angles C4'-P-C4' energy: -52.406
flat angles P-C4'-P energy: -45.341
tors. eta vs tors. theta energy: -80.435
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: 3, replica: 6
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -899.005816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.005816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.485661 (E_RNA)
where:
Base-Base interactions energy: -631.435
where: short stacking energy: -270.877
Base-Backbone interact. energy: -1.479
local terms energy: -266.571756
where:
bonds (distance) C4'-P energy: -46.049
bonds (distance) P-C4' energy: -51.995
flat angles C4'-P-C4' energy: -49.025
flat angles P-C4'-P energy: -40.325
tors. eta vs tors. theta energy: -79.178
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: 4
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -880.084088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.084088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.448672 (E_RNA)
where:
Base-Base interactions energy: -615.635
where: short stacking energy: -251.194
Base-Backbone interact. energy: -0.094
local terms energy: -264.720054
where:
bonds (distance) C4'-P energy: -46.401
bonds (distance) P-C4' energy: -48.950
flat angles C4'-P-C4' energy: -55.744
flat angles P-C4'-P energy: -33.736
tors. eta vs tors. theta energy: -79.890
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -841.305263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.305263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.586946 (E_RNA)
where:
Base-Base interactions energy: -590.708
where: short stacking energy: -245.165
Base-Backbone interact. energy: 0.028
local terms energy: -250.907111
where:
bonds (distance) C4'-P energy: -42.872
bonds (distance) P-C4' energy: -46.329
flat angles C4'-P-C4' energy: -54.076
flat angles P-C4'-P energy: -38.430
tors. eta vs tors. theta energy: -69.200
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -812.789886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.789886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.523095 (E_RNA)
where:
Base-Base interactions energy: -578.486
where: short stacking energy: -230.818
Base-Backbone interact. energy: -3.075
local terms energy: -232.962922
where:
bonds (distance) C4'-P energy: -39.939
bonds (distance) P-C4' energy: -43.207
flat angles C4'-P-C4' energy: -50.249
flat angles P-C4'-P energy: -35.244
tors. eta vs tors. theta energy: -64.324
Dist. restrs. and SS energy: 1.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -785.195872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.195872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.893158 (E_RNA)
where:
Base-Base interactions energy: -549.145
where: short stacking energy: -221.123
Base-Backbone interact. energy: 0.007
local terms energy: -237.755845
where:
bonds (distance) C4'-P energy: -42.555
bonds (distance) P-C4' energy: -47.486
flat angles C4'-P-C4' energy: -48.802
flat angles P-C4'-P energy: -36.784
tors. eta vs tors. theta energy: -62.128
Dist. restrs. and SS energy: 1.697 (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: 9
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -757.517777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.517777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.548890 (E_RNA)
where:
Base-Base interactions energy: -543.877
where: short stacking energy: -227.558
Base-Backbone interact. energy: 1.430
local terms energy: -218.102351
where:
bonds (distance) C4'-P energy: -42.077
bonds (distance) P-C4' energy: -41.990
flat angles C4'-P-C4' energy: -50.789
flat angles P-C4'-P energy: -18.051
tors. eta vs tors. theta energy: -65.196
Dist. restrs. and SS energy: 3.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -698.102979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.102979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.654872 (E_RNA)
where:
Base-Base interactions energy: -499.687
where: short stacking energy: -203.511
Base-Backbone interact. energy: -0.174
local terms energy: -200.793869
where:
bonds (distance) C4'-P energy: -42.937
bonds (distance) P-C4' energy: -49.350
flat angles C4'-P-C4' energy: -36.572
flat angles P-C4'-P energy: -18.483
tors. eta vs tors. theta energy: -53.453
Dist. restrs. and SS energy: 2.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -715.046928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.046928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.963047 (E_RNA)
where:
Base-Base interactions energy: -510.414
where: short stacking energy: -210.565
Base-Backbone interact. energy: 3.994
local terms energy: -209.543043
where:
bonds (distance) C4'-P energy: -28.079
bonds (distance) P-C4' energy: -48.453
flat angles C4'-P-C4' energy: -51.230
flat angles P-C4'-P energy: -25.207
tors. eta vs tors. theta energy: -56.574
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: 1, replica: 2
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -921.219867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.219867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.690549 (E_RNA)
where:
Base-Base interactions energy: -650.035
where: short stacking energy: -280.224
Base-Backbone interact. energy: -0.206
local terms energy: -271.449676
where:
bonds (distance) C4'-P energy: -47.690
bonds (distance) P-C4' energy: -47.329
flat angles C4'-P-C4' energy: -54.259
flat angles P-C4'-P energy: -40.956
tors. eta vs tors. theta energy: -81.215
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: 2, replica: 7
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -916.598830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.598830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.364997 (E_RNA)
where:
Base-Base interactions energy: -642.854
where: short stacking energy: -274.746
Base-Backbone interact. energy: -1.170
local terms energy: -273.341520
where:
bonds (distance) C4'-P energy: -47.490
bonds (distance) P-C4' energy: -49.057
flat angles C4'-P-C4' energy: -58.136
flat angles P-C4'-P energy: -46.260
tors. eta vs tors. theta energy: -72.399
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: 3, replica: 6
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -878.946052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.946052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.771333 (E_RNA)
where:
Base-Base interactions energy: -616.873
where: short stacking energy: -264.179
Base-Backbone interact. energy: -0.709
local terms energy: -264.189026
where:
bonds (distance) C4'-P energy: -52.374
bonds (distance) P-C4' energy: -57.804
flat angles C4'-P-C4' energy: -48.937
flat angles P-C4'-P energy: -28.957
tors. eta vs tors. theta energy: -76.117
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: 4, replica: 4
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -870.879681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.879681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.544953 (E_RNA)
where:
Base-Base interactions energy: -611.539
where: short stacking energy: -260.649
Base-Backbone interact. energy: 1.318
local terms energy: -261.323566
where:
bonds (distance) C4'-P energy: -49.443
bonds (distance) P-C4' energy: -38.936
flat angles C4'-P-C4' energy: -58.253
flat angles P-C4'-P energy: -32.835
tors. eta vs tors. theta energy: -81.856
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: 5, replica: 1
=====================================
Write number: 433
Temperature: 1.100000
Total energy: -845.188734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.188734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.373504 (E_RNA)
where:
Base-Base interactions energy: -599.300
where: short stacking energy: -241.958
Base-Backbone interact. energy: 0.463
local terms energy: -246.536711
where:
bonds (distance) C4'-P energy: -45.037
bonds (distance) P-C4' energy: -43.764
flat angles C4'-P-C4' energy: -53.035
flat angles P-C4'-P energy: -38.089
tors. eta vs tors. theta energy: -66.612
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -813.182265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.182265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.986175 (E_RNA)
where:
Base-Base interactions energy: -573.154
where: short stacking energy: -226.401
Base-Backbone interact. energy: 2.951
local terms energy: -243.782874
where:
bonds (distance) C4'-P energy: -53.402
bonds (distance) P-C4' energy: -39.558
flat angles C4'-P-C4' energy: -52.354
flat angles P-C4'-P energy: -36.471
tors. eta vs tors. theta energy: -61.999
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: 7, replica: 3
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -834.581757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.581757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.571292 (E_RNA)
where:
Base-Base interactions energy: -587.485
where: short stacking energy: -247.768
Base-Backbone interact. energy: -1.785
local terms energy: -246.301975
where:
bonds (distance) C4'-P energy: -42.204
bonds (distance) P-C4' energy: -43.796
flat angles C4'-P-C4' energy: -49.805
flat angles P-C4'-P energy: -38.533
tors. eta vs tors. theta energy: -71.964
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: 8, replica: 9
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -755.450477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.450477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.396267 (E_RNA)
where:
Base-Base interactions energy: -527.558
where: short stacking energy: -208.180
Base-Backbone interact. energy: -0.677
local terms energy: -228.161020
where:
bonds (distance) C4'-P energy: -47.646
bonds (distance) P-C4' energy: -46.895
flat angles C4'-P-C4' energy: -43.447
flat angles P-C4'-P energy: -27.328
tors. eta vs tors. theta energy: -62.845
Dist. restrs. and SS energy: 0.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -680.616092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.616092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.507482 (E_RNA)
where:
Base-Base interactions energy: -485.066
where: short stacking energy: -185.976
Base-Backbone interact. energy: -0.694
local terms energy: -201.747851
where:
bonds (distance) C4'-P energy: -41.509
bonds (distance) P-C4' energy: -48.882
flat angles C4'-P-C4' energy: -35.196
flat angles P-C4'-P energy: -32.006
tors. eta vs tors. theta energy: -44.155
Dist. restrs. and SS energy: 6.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -702.785704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.785704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.347455 (E_RNA)
where:
Base-Base interactions energy: -510.296
where: short stacking energy: -198.641
Base-Backbone interact. energy: 0.160
local terms energy: -194.211554
where:
bonds (distance) C4'-P energy: -20.388
bonds (distance) P-C4' energy: -37.947
flat angles C4'-P-C4' energy: -50.280
flat angles P-C4'-P energy: -29.463
tors. eta vs tors. theta energy: -56.133
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: 1, replica: 7
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -943.866926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.866926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.342757 (E_RNA)
where:
Base-Base interactions energy: -659.509
where: short stacking energy: -279.736
Base-Backbone interact. energy: -1.587
local terms energy: -283.246942
where:
bonds (distance) C4'-P energy: -51.737
bonds (distance) P-C4' energy: -48.628
flat angles C4'-P-C4' energy: -60.643
flat angles P-C4'-P energy: -39.827
tors. eta vs tors. theta energy: -82.412
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -922.284862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.284862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.130674 (E_RNA)
where:
Base-Base interactions energy: -666.935
where: short stacking energy: -270.067
Base-Backbone interact. energy: -1.184
local terms energy: -255.011475
where:
bonds (distance) C4'-P energy: -46.658
bonds (distance) P-C4' energy: -45.015
flat angles C4'-P-C4' energy: -53.574
flat angles P-C4'-P energy: -35.806
tors. eta vs tors. theta energy: -73.958
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -891.351392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.351392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.262520 (E_RNA)
where:
Base-Base interactions energy: -618.194
where: short stacking energy: -261.551
Base-Backbone interact. energy: -4.277
local terms energy: -270.791135
where:
bonds (distance) C4'-P energy: -46.283
bonds (distance) P-C4' energy: -46.376
flat angles C4'-P-C4' energy: -58.812
flat angles P-C4'-P energy: -41.525
tors. eta vs tors. theta energy: -77.796
Dist. restrs. and SS energy: 1.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -875.317891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.317891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.988737 (E_RNA)
where:
Base-Base interactions energy: -625.332
where: short stacking energy: -255.973
Base-Backbone interact. energy: -0.095
local terms energy: -250.561208
where:
bonds (distance) C4'-P energy: -41.971
bonds (distance) P-C4' energy: -44.484
flat angles C4'-P-C4' energy: -50.773
flat angles P-C4'-P energy: -37.613
tors. eta vs tors. theta energy: -75.721
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: 1
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -826.801138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.801138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.121853 (E_RNA)
where:
Base-Base interactions energy: -583.986
where: short stacking energy: -248.848
Base-Backbone interact. energy: -0.672
local terms energy: -242.463547
where:
bonds (distance) C4'-P energy: -43.055
bonds (distance) P-C4' energy: -53.095
flat angles C4'-P-C4' energy: -50.113
flat angles P-C4'-P energy: -33.274
tors. eta vs tors. theta energy: -62.927
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -792.824953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.824953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.448106 (E_RNA)
where:
Base-Base interactions energy: -561.317
where: short stacking energy: -230.416
Base-Backbone interact. energy: -0.190
local terms energy: -231.941443
where:
bonds (distance) C4'-P energy: -37.320
bonds (distance) P-C4' energy: -47.056
flat angles C4'-P-C4' energy: -52.716
flat angles P-C4'-P energy: -34.752
tors. eta vs tors. theta energy: -60.097
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -810.644419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.644419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.561809 (E_RNA)
where:
Base-Base interactions energy: -574.905
where: short stacking energy: -232.921
Base-Backbone interact. energy: -0.566
local terms energy: -236.090572
where:
bonds (distance) C4'-P energy: -35.630
bonds (distance) P-C4' energy: -46.698
flat angles C4'-P-C4' energy: -53.744
flat angles P-C4'-P energy: -32.950
tors. eta vs tors. theta energy: -67.069
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: 8, replica: 9
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -751.548565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.548565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.982262 (E_RNA)
where:
Base-Base interactions energy: -535.660
where: short stacking energy: -213.742
Base-Backbone interact. energy: -0.225
local terms energy: -218.097497
where:
bonds (distance) C4'-P energy: -44.933
bonds (distance) P-C4' energy: -41.215
flat angles C4'-P-C4' energy: -47.301
flat angles P-C4'-P energy: -26.263
tors. eta vs tors. theta energy: -58.385
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: 5
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -743.809839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.809839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.934997 (E_RNA)
where:
Base-Base interactions energy: -522.808
where: short stacking energy: -209.402
Base-Backbone interact. energy: -0.823
local terms energy: -221.304485
where:
bonds (distance) C4'-P energy: -47.943
bonds (distance) P-C4' energy: -51.349
flat angles C4'-P-C4' energy: -37.792
flat angles P-C4'-P energy: -22.918
tors. eta vs tors. theta energy: -61.302
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: 10, replica: 8
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -656.920216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.920216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.992324 (E_RNA)
where:
Base-Base interactions energy: -459.719
where: short stacking energy: -177.936
Base-Backbone interact. energy: -0.996
local terms energy: -197.276613
where:
bonds (distance) C4'-P energy: -45.948
bonds (distance) P-C4' energy: -39.405
flat angles C4'-P-C4' energy: -40.040
flat angles P-C4'-P energy: -24.738
tors. eta vs tors. theta energy: -47.146
Dist. restrs. and SS energy: 1.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -924.101303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.101303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.392344 (E_RNA)
where:
Base-Base interactions energy: -644.172
where: short stacking energy: -274.300
Base-Backbone interact. energy: 0.133
local terms energy: -280.353095
where:
bonds (distance) C4'-P energy: -50.577
bonds (distance) P-C4' energy: -54.389
flat angles C4'-P-C4' energy: -57.200
flat angles P-C4'-P energy: -35.623
tors. eta vs tors. theta energy: -82.565
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -910.764217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.764217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.808508 (E_RNA)
where:
Base-Base interactions energy: -641.560
where: short stacking energy: -274.346
Base-Backbone interact. energy: -1.483
local terms energy: -268.765527
where:
bonds (distance) C4'-P energy: -45.541
bonds (distance) P-C4' energy: -53.421
flat angles C4'-P-C4' energy: -58.224
flat angles P-C4'-P energy: -36.080
tors. eta vs tors. theta energy: -75.500
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: 4
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -895.848096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.848096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.684068 (E_RNA)
where:
Base-Base interactions energy: -634.965
where: short stacking energy: -273.556
Base-Backbone interact. energy: 0.151
local terms energy: -261.870014
where:
bonds (distance) C4'-P energy: -53.616
bonds (distance) P-C4' energy: -49.134
flat angles C4'-P-C4' energy: -55.690
flat angles P-C4'-P energy: -28.547
tors. eta vs tors. theta energy: -74.882
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: 4, replica: 1
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -837.339451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.339451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.991495 (E_RNA)
where:
Base-Base interactions energy: -596.912
where: short stacking energy: -235.743
Base-Backbone interact. energy: -1.776
local terms energy: -240.303198
where:
bonds (distance) C4'-P energy: -40.386
bonds (distance) P-C4' energy: -52.400
flat angles C4'-P-C4' energy: -55.991
flat angles P-C4'-P energy: -32.668
tors. eta vs tors. theta energy: -58.859
Dist. restrs. and SS energy: 1.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -848.060032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.060032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.301299 (E_RNA)
where:
Base-Base interactions energy: -600.410
where: short stacking energy: -247.530
Base-Backbone interact. energy: -0.906
local terms energy: -246.984743
where:
bonds (distance) C4'-P energy: -47.773
bonds (distance) P-C4' energy: -47.693
flat angles C4'-P-C4' energy: -53.849
flat angles P-C4'-P energy: -29.058
tors. eta vs tors. theta energy: -68.612
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -840.084044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.084044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.955067 (E_RNA)
where:
Base-Base interactions energy: -586.507
where: short stacking energy: -237.389
Base-Backbone interact. energy: -4.229
local terms energy: -250.219139
where:
bonds (distance) C4'-P energy: -38.782
bonds (distance) P-C4' energy: -47.126
flat angles C4'-P-C4' energy: -58.505
flat angles P-C4'-P energy: -39.052
tors. eta vs tors. theta energy: -66.754
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -769.307592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.307592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.930555 (E_RNA)
where:
Base-Base interactions energy: -529.138
where: short stacking energy: -222.029
Base-Backbone interact. energy: -2.497
local terms energy: -239.295018
where:
bonds (distance) C4'-P energy: -47.745
bonds (distance) P-C4' energy: -50.529
flat angles C4'-P-C4' energy: -49.305
flat angles P-C4'-P energy: -34.692
tors. eta vs tors. theta energy: -57.024
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: 8, replica: 5
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -791.891738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.891738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.653786 (E_RNA)
where:
Base-Base interactions energy: -564.242
where: short stacking energy: -226.407
Base-Backbone interact. energy: -0.347
local terms energy: -228.065123
where:
bonds (distance) C4'-P energy: -37.683
bonds (distance) P-C4' energy: -43.463
flat angles C4'-P-C4' energy: -47.143
flat angles P-C4'-P energy: -36.682
tors. eta vs tors. theta energy: -63.094
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -724.495534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.495534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.687891 (E_RNA)
where:
Base-Base interactions energy: -520.993
where: short stacking energy: -217.416
Base-Backbone interact. energy: -1.185
local terms energy: -206.510680
where:
bonds (distance) C4'-P energy: -38.692
bonds (distance) P-C4' energy: -38.527
flat angles C4'-P-C4' energy: -48.608
flat angles P-C4'-P energy: -30.514
tors. eta vs tors. theta energy: -50.170
Dist. restrs. and SS energy: 4.192 (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: 8
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -705.392039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.392039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.931327 (E_RNA)
where:
Base-Base interactions energy: -521.195
where: short stacking energy: -196.074
Base-Backbone interact. energy: 1.225
local terms energy: -186.962022
where:
bonds (distance) C4'-P energy: -31.265
bonds (distance) P-C4' energy: -44.393
flat angles C4'-P-C4' energy: -42.507
flat angles P-C4'-P energy: -23.889
tors. eta vs tors. theta energy: -44.908
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: 1, replica: 7
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -929.182488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.182488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.584994 (E_RNA)
where:
Base-Base interactions energy: -649.088
where: short stacking energy: -273.347
Base-Backbone interact. energy: -0.092
local terms energy: -280.405328
where:
bonds (distance) C4'-P energy: -54.922
bonds (distance) P-C4' energy: -52.205
flat angles C4'-P-C4' energy: -57.660
flat angles P-C4'-P energy: -37.201
tors. eta vs tors. theta energy: -78.417
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -904.379838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.379838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.096667 (E_RNA)
where:
Base-Base interactions energy: -632.483
where: short stacking energy: -270.516
Base-Backbone interact. energy: -0.881
local terms energy: -271.732409
where:
bonds (distance) C4'-P energy: -54.635
bonds (distance) P-C4' energy: -46.976
flat angles C4'-P-C4' energy: -55.884
flat angles P-C4'-P energy: -36.522
tors. eta vs tors. theta energy: -77.716
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: 3, replica: 4
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -903.792802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.792802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.267364 (E_RNA)
where:
Base-Base interactions energy: -641.686
where: short stacking energy: -276.035
Base-Backbone interact. energy: 0.486
local terms energy: -263.066826
where:
bonds (distance) C4'-P energy: -49.520
bonds (distance) P-C4' energy: -42.517
flat angles C4'-P-C4' energy: -55.815
flat angles P-C4'-P energy: -34.820
tors. eta vs tors. theta energy: -80.394
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: 4, replica: 1
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -852.912695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.912695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.396975 (E_RNA)
where:
Base-Base interactions energy: -604.298
where: short stacking energy: -237.872
Base-Backbone interact. energy: -2.075
local terms energy: -248.023580
where:
bonds (distance) C4'-P energy: -53.692
bonds (distance) P-C4' energy: -38.234
flat angles C4'-P-C4' energy: -51.164
flat angles P-C4'-P energy: -39.042
tors. eta vs tors. theta energy: -65.892
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: 5, replica: 6
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -837.872542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.872542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.597419 (E_RNA)
where:
Base-Base interactions energy: -592.271
where: short stacking energy: -240.798
Base-Backbone interact. energy: -0.329
local terms energy: -245.997092
where:
bonds (distance) C4'-P energy: -47.366
bonds (distance) P-C4' energy: -39.249
flat angles C4'-P-C4' energy: -63.344
flat angles P-C4'-P energy: -25.681
tors. eta vs tors. theta energy: -70.357
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: 6, replica: 3
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -811.910401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.910401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.982560 (E_RNA)
where:
Base-Base interactions energy: -570.677
where: short stacking energy: -236.956
Base-Backbone interact. energy: -1.402
local terms energy: -240.902903
where:
bonds (distance) C4'-P energy: -45.695
bonds (distance) P-C4' energy: -41.137
flat angles C4'-P-C4' energy: -47.211
flat angles P-C4'-P energy: -42.507
tors. eta vs tors. theta energy: -64.353
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: 7, replica: 5
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -791.178076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.178076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.118494 (E_RNA)
where:
Base-Base interactions energy: -565.867
where: short stacking energy: -224.671
Base-Backbone interact. energy: -0.210
local terms energy: -226.041114
where:
bonds (distance) C4'-P energy: -33.880
bonds (distance) P-C4' energy: -49.538
flat angles C4'-P-C4' energy: -48.481
flat angles P-C4'-P energy: -31.654
tors. eta vs tors. theta energy: -62.488
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: 10
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -730.347293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.347293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.385269 (E_RNA)
where:
Base-Base interactions energy: -501.637
where: short stacking energy: -197.240
Base-Backbone interact. energy: -0.706
local terms energy: -230.042290
where:
bonds (distance) C4'-P energy: -44.806
bonds (distance) P-C4' energy: -47.146
flat angles C4'-P-C4' energy: -46.132
flat angles P-C4'-P energy: -41.661
tors. eta vs tors. theta energy: -50.297
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: 9, replica: 8
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -725.986041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.986041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.390807 (E_RNA)
where:
Base-Base interactions energy: -526.141
where: short stacking energy: -215.609
Base-Backbone interact. energy: 1.499
local terms energy: -202.748471
where:
bonds (distance) C4'-P energy: -45.547
bonds (distance) P-C4' energy: -35.506
flat angles C4'-P-C4' energy: -41.300
flat angles P-C4'-P energy: -21.702
tors. eta vs tors. theta energy: -58.693
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: 10, replica: 9
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -679.034720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.034720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.452820 (E_RNA)
where:
Base-Base interactions energy: -467.637
where: short stacking energy: -189.801
Base-Backbone interact. energy: -0.689
local terms energy: -213.126612
where:
bonds (distance) C4'-P energy: -42.410
bonds (distance) P-C4' energy: -48.173
flat angles C4'-P-C4' energy: -48.645
flat angles P-C4'-P energy: -21.532
tors. eta vs tors. theta energy: -52.367
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: 1, replica: 7
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -939.258630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.258630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.052832 (E_RNA)
where:
Base-Base interactions energy: -654.342
where: short stacking energy: -287.742
Base-Backbone interact. energy: -1.738
local terms energy: -283.972146
where:
bonds (distance) C4'-P energy: -45.526
bonds (distance) P-C4' energy: -56.206
flat angles C4'-P-C4' energy: -57.867
flat angles P-C4'-P energy: -41.167
tors. eta vs tors. theta energy: -83.207
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: 2, replica: 4
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -904.317473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.317473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.601849 (E_RNA)
where:
Base-Base interactions energy: -636.183
where: short stacking energy: -264.931
Base-Backbone interact. energy: -0.108
local terms energy: -268.310502
where:
bonds (distance) C4'-P energy: -50.600
bonds (distance) P-C4' energy: -53.249
flat angles C4'-P-C4' energy: -54.130
flat angles P-C4'-P energy: -36.392
tors. eta vs tors. theta energy: -73.939
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -893.247179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.247179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.143607 (E_RNA)
where:
Base-Base interactions energy: -619.923
where: short stacking energy: -258.325
Base-Backbone interact. energy: -1.765
local terms energy: -272.455427
where:
bonds (distance) C4'-P energy: -50.041
bonds (distance) P-C4' energy: -43.396
flat angles C4'-P-C4' energy: -58.678
flat angles P-C4'-P energy: -41.253
tors. eta vs tors. theta energy: -79.087
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: 4, replica: 1
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -866.343481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.343481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.040061 (E_RNA)
where:
Base-Base interactions energy: -612.064
where: short stacking energy: -218.241
Base-Backbone interact. energy: -0.890
local terms energy: -254.086165
where:
bonds (distance) C4'-P energy: -34.957
bonds (distance) P-C4' energy: -54.156
flat angles C4'-P-C4' energy: -55.851
flat angles P-C4'-P energy: -43.687
tors. eta vs tors. theta energy: -65.435
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -856.163211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.163211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.412363 (E_RNA)
where:
Base-Base interactions energy: -615.137
where: short stacking energy: -262.440
Base-Backbone interact. energy: -0.240
local terms energy: -242.035497
where:
bonds (distance) C4'-P energy: -36.285
bonds (distance) P-C4' energy: -48.996
flat angles C4'-P-C4' energy: -60.047
flat angles P-C4'-P energy: -29.331
tors. eta vs tors. theta energy: -67.376
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: 6, replica: 5
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -842.921625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.921625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.494614 (E_RNA)
where:
Base-Base interactions energy: -589.157
where: short stacking energy: -254.736
Base-Backbone interact. energy: -2.142
local terms energy: -252.195760
where:
bonds (distance) C4'-P energy: -39.570
bonds (distance) P-C4' energy: -45.813
flat angles C4'-P-C4' energy: -54.583
flat angles P-C4'-P energy: -40.891
tors. eta vs tors. theta energy: -71.338
Dist. restrs. and SS energy: 0.573 (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: 3
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -792.146073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.146073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.864393 (E_RNA)
where:
Base-Base interactions energy: -567.634
where: short stacking energy: -249.595
Base-Backbone interact. energy: -1.635
local terms energy: -223.595305
where:
bonds (distance) C4'-P energy: -34.700
bonds (distance) P-C4' energy: -45.595
flat angles C4'-P-C4' energy: -46.545
flat angles P-C4'-P energy: -30.086
tors. eta vs tors. theta energy: -66.670
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: 8, replica: 10
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -705.141416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.141416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.500535 (E_RNA)
where:
Base-Base interactions energy: -488.540
where: short stacking energy: -196.530
Base-Backbone interact. energy: 0.233
local terms energy: -219.194203
where:
bonds (distance) C4'-P energy: -47.290
bonds (distance) P-C4' energy: -37.747
flat angles C4'-P-C4' energy: -50.617
flat angles P-C4'-P energy: -40.427
tors. eta vs tors. theta energy: -43.114
Dist. restrs. and SS energy: 2.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -716.431984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.431984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.537136 (E_RNA)
where:
Base-Base interactions energy: -504.672
where: short stacking energy: -204.618
Base-Backbone interact. energy: -1.016
local terms energy: -213.848963
where:
bonds (distance) C4'-P energy: -45.498
bonds (distance) P-C4' energy: -43.887
flat angles C4'-P-C4' energy: -41.687
flat angles P-C4'-P energy: -28.444
tors. eta vs tors. theta energy: -54.332
Dist. restrs. and SS energy: 3.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -664.360382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.360382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.340966 (E_RNA)
where:
Base-Base interactions energy: -471.167
where: short stacking energy: -184.847
Base-Backbone interact. energy: -0.963
local terms energy: -193.210848
where:
bonds (distance) C4'-P energy: -44.221
bonds (distance) P-C4' energy: -41.153
flat angles C4'-P-C4' energy: -41.921
flat angles P-C4'-P energy: -15.561
tors. eta vs tors. theta energy: -50.355
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: 1, replica: 7
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -937.321616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.321616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.734745 (E_RNA)
where:
Base-Base interactions energy: -633.608
where: short stacking energy: -260.172
Base-Backbone interact. energy: -0.976
local terms energy: -303.150435
where:
bonds (distance) C4'-P energy: -54.165
bonds (distance) P-C4' energy: -58.491
flat angles C4'-P-C4' energy: -63.801
flat angles P-C4'-P energy: -44.048
tors. eta vs tors. theta energy: -82.646
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: 4
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -907.057051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.057051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.047230 (E_RNA)
where:
Base-Base interactions energy: -633.748
where: short stacking energy: -257.247
Base-Backbone interact. energy: -0.379
local terms energy: -273.920266
where:
bonds (distance) C4'-P energy: -50.864
bonds (distance) P-C4' energy: -55.507
flat angles C4'-P-C4' energy: -59.615
flat angles P-C4'-P energy: -37.121
tors. eta vs tors. theta energy: -70.813
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: 438
Temperature: 1.000000
Total energy: -882.540041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.540041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.849571 (E_RNA)
where:
Base-Base interactions energy: -617.212
where: short stacking energy: -258.052
Base-Backbone interact. energy: -1.200
local terms energy: -264.437063
where:
bonds (distance) C4'-P energy: -55.862
bonds (distance) P-C4' energy: -46.114
flat angles C4'-P-C4' energy: -53.598
flat angles P-C4'-P energy: -39.884
tors. eta vs tors. theta energy: -68.980
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -883.689653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.689653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.631907 (E_RNA)
where:
Base-Base interactions energy: -616.567
where: short stacking energy: -254.063
Base-Backbone interact. energy: -1.173
local terms energy: -266.891454
where:
bonds (distance) C4'-P energy: -52.722
bonds (distance) P-C4' energy: -46.576
flat angles C4'-P-C4' energy: -54.298
flat angles P-C4'-P energy: -31.311
tors. eta vs tors. theta energy: -81.984
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: 5, replica: 6
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -828.153802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.153802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.951320 (E_RNA)
where:
Base-Base interactions energy: -587.621
where: short stacking energy: -244.412
Base-Backbone interact. energy: -0.111
local terms energy: -241.218802
where:
bonds (distance) C4'-P energy: -42.235
bonds (distance) P-C4' energy: -47.337
flat angles C4'-P-C4' energy: -50.283
flat angles P-C4'-P energy: -28.691
tors. eta vs tors. theta energy: -72.674
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: 6, replica: 5
=====================================
Write number: 438
Temperature: 1.150000
Total energy: -825.164152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.164152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.947884 (E_RNA)
where:
Base-Base interactions energy: -595.330
where: short stacking energy: -230.887
Base-Backbone interact. energy: -0.309
local terms energy: -230.308745
where:
bonds (distance) C4'-P energy: -41.105
bonds (distance) P-C4' energy: -41.198
flat angles C4'-P-C4' energy: -46.544
flat angles P-C4'-P energy: -31.143
tors. eta vs tors. theta energy: -70.319
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: 3
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -775.243874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.243874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.550796 (E_RNA)
where:
Base-Base interactions energy: -536.739
where: short stacking energy: -207.391
Base-Backbone interact. energy: -2.471
local terms energy: -237.341593
where:
bonds (distance) C4'-P energy: -50.465
bonds (distance) P-C4' energy: -42.626
flat angles C4'-P-C4' energy: -52.569
flat angles P-C4'-P energy: -29.656
tors. eta vs tors. theta energy: -62.025
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: 10
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -702.393769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.393769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.173028 (E_RNA)
where:
Base-Base interactions energy: -481.045
where: short stacking energy: -186.247
Base-Backbone interact. energy: 1.667
local terms energy: -227.794976
where:
bonds (distance) C4'-P energy: -52.665
bonds (distance) P-C4' energy: -39.555
flat angles C4'-P-C4' energy: -51.621
flat angles P-C4'-P energy: -31.485
tors. eta vs tors. theta energy: -52.469
Dist. restrs. and SS energy: 4.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -684.772024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.772024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.925313 (E_RNA)
where:
Base-Base interactions energy: -484.555
where: short stacking energy: -186.787
Base-Backbone interact. energy: -0.672
local terms energy: -200.698652
where:
bonds (distance) C4'-P energy: -40.592
bonds (distance) P-C4' energy: -48.284
flat angles C4'-P-C4' energy: -46.755
flat angles P-C4'-P energy: -16.673
tors. eta vs tors. theta energy: -48.395
Dist. restrs. and SS energy: 1.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -635.763027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.763027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.499215 (E_RNA)
where:
Base-Base interactions energy: -437.953
where: short stacking energy: -172.614
Base-Backbone interact. energy: -0.892
local terms energy: -198.654640
where:
bonds (distance) C4'-P energy: -45.193
bonds (distance) P-C4' energy: -41.200
flat angles C4'-P-C4' energy: -49.776
flat angles P-C4'-P energy: -18.439
tors. eta vs tors. theta energy: -44.047
Dist. restrs. and SS energy: 1.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -941.871425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.871425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.309757 (E_RNA)
where:
Base-Base interactions energy: -651.096
where: short stacking energy: -283.015
Base-Backbone interact. energy: -0.300
local terms energy: -290.914517
where:
bonds (distance) C4'-P energy: -55.714
bonds (distance) P-C4' energy: -53.889
flat angles C4'-P-C4' energy: -54.493
flat angles P-C4'-P energy: -44.764
tors. eta vs tors. theta energy: -82.054
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: 2, replica: 4
=====================================
Write number: 439
Temperature: 0.950000
Total energy: -918.508390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.508390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.747653 (E_RNA)
where:
Base-Base interactions energy: -638.688
where: short stacking energy: -264.827
Base-Backbone interact. energy: -0.232
local terms energy: -279.827949
where:
bonds (distance) C4'-P energy: -51.851
bonds (distance) P-C4' energy: -49.605
flat angles C4'-P-C4' energy: -59.777
flat angles P-C4'-P energy: -42.253
tors. eta vs tors. theta energy: -76.343
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -893.795911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.795911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.404622 (E_RNA)
where:
Base-Base interactions energy: -630.139
where: short stacking energy: -253.722
Base-Backbone interact. energy: -1.756
local terms energy: -262.509030
where:
bonds (distance) C4'-P energy: -44.575
bonds (distance) P-C4' energy: -45.718
flat angles C4'-P-C4' energy: -56.038
flat angles P-C4'-P energy: -45.279
tors. eta vs tors. theta energy: -70.899
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: 6
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -862.459015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.459015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.488284 (E_RNA)
where:
Base-Base interactions energy: -601.022
where: short stacking energy: -258.714
Base-Backbone interact. energy: -0.504
local terms energy: -261.962347
where:
bonds (distance) C4'-P energy: -46.282
bonds (distance) P-C4' energy: -46.246
flat angles C4'-P-C4' energy: -52.691
flat angles P-C4'-P energy: -42.477
tors. eta vs tors. theta energy: -74.267
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: 2
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -870.081312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.081312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.243693 (E_RNA)
where:
Base-Base interactions energy: -616.531
where: short stacking energy: -253.548
Base-Backbone interact. energy: -0.030
local terms energy: -254.682803
where:
bonds (distance) C4'-P energy: -43.692
bonds (distance) P-C4' energy: -43.725
flat angles C4'-P-C4' energy: -56.791
flat angles P-C4'-P energy: -33.351
tors. eta vs tors. theta energy: -77.124
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: 6, replica: 5
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -837.322080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.322080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.112235 (E_RNA)
where:
Base-Base interactions energy: -600.234
where: short stacking energy: -237.890
Base-Backbone interact. energy: 3.034
local terms energy: -240.912552
where:
bonds (distance) C4'-P energy: -51.095
bonds (distance) P-C4' energy: -51.962
flat angles C4'-P-C4' energy: -54.795
flat angles P-C4'-P energy: -21.657
tors. eta vs tors. theta energy: -61.404
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -799.472416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.472416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.286002 (E_RNA)
where:
Base-Base interactions energy: -556.787
where: short stacking energy: -217.468
Base-Backbone interact. energy: -0.568
local terms energy: -242.930325
where:
bonds (distance) C4'-P energy: -52.602
bonds (distance) P-C4' energy: -51.653
flat angles C4'-P-C4' energy: -48.876
flat angles P-C4'-P energy: -36.058
tors. eta vs tors. theta energy: -53.741
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: 8, replica: 8
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -722.976714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.976714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.198350 (E_RNA)
where:
Base-Base interactions energy: -525.727
where: short stacking energy: -204.229
Base-Backbone interact. energy: -0.678
local terms energy: -197.793393
where:
bonds (distance) C4'-P energy: -40.500
bonds (distance) P-C4' energy: -40.923
flat angles C4'-P-C4' energy: -37.550
flat angles P-C4'-P energy: -23.736
tors. eta vs tors. theta energy: -55.083
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: 9, replica: 10
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -720.248020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.248020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.178863 (E_RNA)
where:
Base-Base interactions energy: -502.416
where: short stacking energy: -198.368
Base-Backbone interact. energy: 0.471
local terms energy: -219.234703
where:
bonds (distance) C4'-P energy: -41.550
bonds (distance) P-C4' energy: -55.673
flat angles C4'-P-C4' energy: -38.327
flat angles P-C4'-P energy: -22.700
tors. eta vs tors. theta energy: -60.985
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: 10, replica: 9
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -667.736167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.736167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.083537 (E_RNA)
where:
Base-Base interactions energy: -490.046
where: short stacking energy: -189.944
Base-Backbone interact. energy: -1.224
local terms energy: -184.813639
where:
bonds (distance) C4'-P energy: -29.909
bonds (distance) P-C4' energy: -37.426
flat angles C4'-P-C4' energy: -41.225
flat angles P-C4'-P energy: -21.183
tors. eta vs tors. theta energy: -55.071
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: 4
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -916.812055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.812055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.220541 (E_RNA)
where:
Base-Base interactions energy: -636.946
where: short stacking energy: -263.918
Base-Backbone interact. energy: -1.475
local terms energy: -278.799827
where:
bonds (distance) C4'-P energy: -44.914
bonds (distance) P-C4' energy: -56.616
flat angles C4'-P-C4' energy: -59.714
flat angles P-C4'-P energy: -39.984
tors. eta vs tors. theta energy: -77.571
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: 7
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -906.550366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.550366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.607174 (E_RNA)
where:
Base-Base interactions energy: -642.326
where: short stacking energy: -272.535
Base-Backbone interact. energy: -0.238
local terms energy: -265.043336
where:
bonds (distance) C4'-P energy: -38.196
bonds (distance) P-C4' energy: -47.132
flat angles C4'-P-C4' energy: -56.938
flat angles P-C4'-P energy: -38.453
tors. eta vs tors. theta energy: -84.325
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: 3, replica: 1
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -880.686949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.686949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.928983 (E_RNA)
where:
Base-Base interactions energy: -627.186
where: short stacking energy: -243.805
Base-Backbone interact. energy: -0.266
local terms energy: -253.476492
where:
bonds (distance) C4'-P energy: -40.696
bonds (distance) P-C4' energy: -53.930
flat angles C4'-P-C4' energy: -49.152
flat angles P-C4'-P energy: -37.002
tors. eta vs tors. theta energy: -72.698
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -883.200421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.200421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.369014 (E_RNA)
where:
Base-Base interactions energy: -622.114
where: short stacking energy: -267.152
Base-Backbone interact. energy: -0.040
local terms energy: -262.215708
where:
bonds (distance) C4'-P energy: -42.377
bonds (distance) P-C4' energy: -45.959
flat angles C4'-P-C4' energy: -55.183
flat angles P-C4'-P energy: -36.911
tors. eta vs tors. theta energy: -81.785
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: 440
Temperature: 1.100000
Total energy: -853.257589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.257589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.979226 (E_RNA)
where:
Base-Base interactions energy: -601.949
where: short stacking energy: -258.129
Base-Backbone interact. energy: -0.311
local terms energy: -251.719493
where:
bonds (distance) C4'-P energy: -46.530
bonds (distance) P-C4' energy: -42.211
flat angles C4'-P-C4' energy: -57.492
flat angles P-C4'-P energy: -31.829
tors. eta vs tors. theta energy: -73.657
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -839.665123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.665123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.365992 (E_RNA)
where:
Base-Base interactions energy: -587.525
where: short stacking energy: -246.209
Base-Backbone interact. energy: -0.138
local terms energy: -252.702904
where:
bonds (distance) C4'-P energy: -43.190
bonds (distance) P-C4' energy: -48.957
flat angles C4'-P-C4' energy: -52.014
flat angles P-C4'-P energy: -38.041
tors. eta vs tors. theta energy: -70.501
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: 7, replica: 3
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -788.635691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.635691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.746172 (E_RNA)
where:
Base-Base interactions energy: -560.385
where: short stacking energy: -214.798
Base-Backbone interact. energy: -0.227
local terms energy: -229.133601
where:
bonds (distance) C4'-P energy: -44.313
bonds (distance) P-C4' energy: -47.616
flat angles C4'-P-C4' energy: -42.110
flat angles P-C4'-P energy: -29.265
tors. eta vs tors. theta energy: -65.830
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: 8, replica: 8
=====================================
Write number: 440
Temperature: 1.250000
Total energy: -714.752006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.752006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.841551 (E_RNA)
where:
Base-Base interactions energy: -495.253
where: short stacking energy: -195.467
Base-Backbone interact. energy: -0.751
local terms energy: -219.837454
where:
bonds (distance) C4'-P energy: -49.404
bonds (distance) P-C4' energy: -50.331
flat angles C4'-P-C4' energy: -44.624
flat angles P-C4'-P energy: -30.942
tors. eta vs tors. theta energy: -44.536
Dist. restrs. and SS energy: 1.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -693.662034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.662034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.304698 (E_RNA)
where:
Base-Base interactions energy: -506.913
where: short stacking energy: -201.500
Base-Backbone interact. energy: 1.122
local terms energy: -189.513222
where:
bonds (distance) C4'-P energy: -44.135
bonds (distance) P-C4' energy: -32.328
flat angles C4'-P-C4' energy: -40.927
flat angles P-C4'-P energy: -26.553
tors. eta vs tors. theta energy: -45.571
Dist. restrs. and SS energy: 1.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -698.641918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.641918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.237831 (E_RNA)
where:
Base-Base interactions energy: -501.138
where: short stacking energy: -193.172
Base-Backbone interact. energy: -1.536
local terms energy: -196.563198
where:
bonds (distance) C4'-P energy: -36.429
bonds (distance) P-C4' energy: -27.844
flat angles C4'-P-C4' energy: -49.842
flat angles P-C4'-P energy: -23.775
tors. eta vs tors. theta energy: -58.672
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -918.155498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.155498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.434267 (E_RNA)
where:
Base-Base interactions energy: -631.970
where: short stacking energy: -265.700
Base-Backbone interact. energy: -0.559
local terms energy: -287.905124
where:
bonds (distance) C4'-P energy: -48.667
bonds (distance) P-C4' energy: -58.541
flat angles C4'-P-C4' energy: -60.234
flat angles P-C4'-P energy: -38.905
tors. eta vs tors. theta energy: -81.558
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: 2, replica: 1
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -899.261867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.261867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.404733 (E_RNA)
where:
Base-Base interactions energy: -639.739
where: short stacking energy: -268.465
Base-Backbone interact. energy: -0.924
local terms energy: -259.741601
where:
bonds (distance) C4'-P energy: -48.318
bonds (distance) P-C4' energy: -45.474
flat angles C4'-P-C4' energy: -57.027
flat angles P-C4'-P energy: -37.626
tors. eta vs tors. theta energy: -71.297
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: 3, replica: 7
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -901.172576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.172576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.295500 (E_RNA)
where:
Base-Base interactions energy: -629.131
where: short stacking energy: -259.913
Base-Backbone interact. energy: -1.302
local terms energy: -271.862959
where:
bonds (distance) C4'-P energy: -46.968
bonds (distance) P-C4' energy: -51.543
flat angles C4'-P-C4' energy: -58.219
flat angles P-C4'-P energy: -36.132
tors. eta vs tors. theta energy: -79.001
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: 6
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -886.137930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.137930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.551585 (E_RNA)
where:
Base-Base interactions energy: -628.175
where: short stacking energy: -261.106
Base-Backbone interact. energy: 0.377
local terms energy: -258.753769
where:
bonds (distance) C4'-P energy: -49.673
bonds (distance) P-C4' energy: -43.218
flat angles C4'-P-C4' energy: -53.271
flat angles P-C4'-P energy: -36.223
tors. eta vs tors. theta energy: -76.370
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -857.712946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.712946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.425554 (E_RNA)
where:
Base-Base interactions energy: -603.585
where: short stacking energy: -257.404
Base-Backbone interact. energy: 0.541
local terms energy: -256.381672
where:
bonds (distance) C4'-P energy: -45.022
bonds (distance) P-C4' energy: -53.040
flat angles C4'-P-C4' energy: -48.238
flat angles P-C4'-P energy: -36.784
tors. eta vs tors. theta energy: -73.298
Dist. restrs. and SS energy: 1.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -810.182391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.182391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.793949 (E_RNA)
where:
Base-Base interactions energy: -581.684
where: short stacking energy: -233.600
Base-Backbone interact. energy: -0.297
local terms energy: -229.813484
where:
bonds (distance) C4'-P energy: -50.775
bonds (distance) P-C4' energy: -47.502
flat angles C4'-P-C4' energy: -44.927
flat angles P-C4'-P energy: -22.769
tors. eta vs tors. theta energy: -63.839
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: 7, replica: 2
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -804.701402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.701402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.246760 (E_RNA)
where:
Base-Base interactions energy: -563.839
where: short stacking energy: -237.277
Base-Backbone interact. energy: -0.321
local terms energy: -242.087142
where:
bonds (distance) C4'-P energy: -49.829
bonds (distance) P-C4' energy: -45.199
flat angles C4'-P-C4' energy: -47.107
flat angles P-C4'-P energy: -26.971
tors. eta vs tors. theta energy: -72.981
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: 8, replica: 9
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -758.335892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.335892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.690447 (E_RNA)
where:
Base-Base interactions energy: -534.219
where: short stacking energy: -216.787
Base-Backbone interact. energy: -0.692
local terms energy: -225.779449
where:
bonds (distance) C4'-P energy: -40.011
bonds (distance) P-C4' energy: -48.091
flat angles C4'-P-C4' energy: -50.996
flat angles P-C4'-P energy: -25.371
tors. eta vs tors. theta energy: -61.312
Dist. restrs. and SS energy: 2.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -686.775854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.775854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.360643 (E_RNA)
where:
Base-Base interactions energy: -488.444
where: short stacking energy: -190.747
Base-Backbone interact. energy: -0.975
local terms energy: -197.941967
where:
bonds (distance) C4'-P energy: -37.085
bonds (distance) P-C4' energy: -45.998
flat angles C4'-P-C4' energy: -50.885
flat angles P-C4'-P energy: -21.449
tors. eta vs tors. theta energy: -42.524
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -674.624546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.624546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.393111 (E_RNA)
where:
Base-Base interactions energy: -481.534
where: short stacking energy: -188.287
Base-Backbone interact. energy: 1.144
local terms energy: -196.002880
where:
bonds (distance) C4'-P energy: -39.244
bonds (distance) P-C4' energy: -28.684
flat angles C4'-P-C4' energy: -48.413
flat angles P-C4'-P energy: -26.867
tors. eta vs tors. theta energy: -52.794
Dist. restrs. and SS energy: 1.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -916.871725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.871725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.331041 (E_RNA)
where:
Base-Base interactions energy: -631.722
where: short stacking energy: -262.853
Base-Backbone interact. energy: -0.922
local terms energy: -284.687128
where:
bonds (distance) C4'-P energy: -56.119
bonds (distance) P-C4' energy: -46.866
flat angles C4'-P-C4' energy: -62.429
flat angles P-C4'-P energy: -40.966
tors. eta vs tors. theta energy: -78.307
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -910.128628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.128628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.464787 (E_RNA)
where:
Base-Base interactions energy: -640.253
where: short stacking energy: -270.702
Base-Backbone interact. energy: -0.288
local terms energy: -270.923770
where:
bonds (distance) C4'-P energy: -49.182
bonds (distance) P-C4' energy: -48.908
flat angles C4'-P-C4' energy: -62.623
flat angles P-C4'-P energy: -32.799
tors. eta vs tors. theta energy: -77.412
Dist. restrs. and SS energy: 1.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -891.634716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.634716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.187021 (E_RNA)
where:
Base-Base interactions energy: -631.501
where: short stacking energy: -255.018
Base-Backbone interact. energy: -0.583
local terms energy: -260.102696
where:
bonds (distance) C4'-P energy: -45.527
bonds (distance) P-C4' energy: -48.580
flat angles C4'-P-C4' energy: -52.373
flat angles P-C4'-P energy: -38.840
tors. eta vs tors. theta energy: -74.782
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -879.546368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.546368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.111407 (E_RNA)
where:
Base-Base interactions energy: -625.153
where: short stacking energy: -258.775
Base-Backbone interact. energy: -0.440
local terms energy: -254.518826
where:
bonds (distance) C4'-P energy: -48.738
bonds (distance) P-C4' energy: -42.804
flat angles C4'-P-C4' energy: -50.461
flat angles P-C4'-P energy: -39.406
tors. eta vs tors. theta energy: -73.109
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -825.602478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.602478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.193205 (E_RNA)
where:
Base-Base interactions energy: -592.349
where: short stacking energy: -230.274
Base-Backbone interact. energy: -0.423
local terms energy: -233.421331
where:
bonds (distance) C4'-P energy: -45.544
bonds (distance) P-C4' energy: -48.725
flat angles C4'-P-C4' energy: -47.923
flat angles P-C4'-P energy: -31.998
tors. eta vs tors. theta energy: -59.232
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: 6, replica: 5
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -819.163142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.163142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.195573 (E_RNA)
where:
Base-Base interactions energy: -573.110
where: short stacking energy: -236.243
Base-Backbone interact. energy: -2.152
local terms energy: -245.934240
where:
bonds (distance) C4'-P energy: -45.248
bonds (distance) P-C4' energy: -52.379
flat angles C4'-P-C4' energy: -55.098
flat angles P-C4'-P energy: -34.693
tors. eta vs tors. theta energy: -58.516
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: 7, replica: 2
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -808.783906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.783906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.056908 (E_RNA)
where:
Base-Base interactions energy: -572.098
where: short stacking energy: -230.488
Base-Backbone interact. energy: -0.363
local terms energy: -236.595317
where:
bonds (distance) C4'-P energy: -40.060
bonds (distance) P-C4' energy: -37.507
flat angles C4'-P-C4' energy: -49.697
flat angles P-C4'-P energy: -34.123
tors. eta vs tors. theta energy: -75.209
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: 8, replica: 9
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -738.012149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.012149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.396922 (E_RNA)
where:
Base-Base interactions energy: -536.050
where: short stacking energy: -213.926
Base-Backbone interact. energy: 1.414
local terms energy: -208.760913
where:
bonds (distance) C4'-P energy: -52.496
bonds (distance) P-C4' energy: -33.008
flat angles C4'-P-C4' energy: -48.302
flat angles P-C4'-P energy: -22.462
tors. eta vs tors. theta energy: -52.492
Dist. restrs. and SS energy: 5.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -681.785120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.785120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.486714 (E_RNA)
where:
Base-Base interactions energy: -472.962
where: short stacking energy: -179.260
Base-Backbone interact. energy: 0.095
local terms energy: -209.619238
where:
bonds (distance) C4'-P energy: -41.240
bonds (distance) P-C4' energy: -48.520
flat angles C4'-P-C4' energy: -45.271
flat angles P-C4'-P energy: -29.595
tors. eta vs tors. theta energy: -44.993
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: 10, replica: 10
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -662.469935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.469935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.270543 (E_RNA)
where:
Base-Base interactions energy: -483.759
where: short stacking energy: -181.495
Base-Backbone interact. energy: -1.106
local terms energy: -178.405482
where:
bonds (distance) C4'-P energy: -33.182
bonds (distance) P-C4' energy: -35.914
flat angles C4'-P-C4' energy: -46.895
flat angles P-C4'-P energy: -24.604
tors. eta vs tors. theta energy: -37.811
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -918.839502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.839502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.599318 (E_RNA)
where:
Base-Base interactions energy: -647.893
where: short stacking energy: -276.700
Base-Backbone interact. energy: -0.460
local terms energy: -271.246154
where:
bonds (distance) C4'-P energy: -39.681
bonds (distance) P-C4' energy: -55.181
flat angles C4'-P-C4' energy: -57.885
flat angles P-C4'-P energy: -40.387
tors. eta vs tors. theta energy: -78.112
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: 443
Temperature: 0.950000
Total energy: -894.283334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.283334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.635886 (E_RNA)
where:
Base-Base interactions energy: -633.149
where: short stacking energy: -264.069
Base-Backbone interact. energy: -0.138
local terms energy: -261.348893
where:
bonds (distance) C4'-P energy: -46.316
bonds (distance) P-C4' energy: -52.602
flat angles C4'-P-C4' energy: -56.071
flat angles P-C4'-P energy: -32.051
tors. eta vs tors. theta energy: -74.309
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -903.183696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.183696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.293774 (E_RNA)
where:
Base-Base interactions energy: -630.198
where: short stacking energy: -258.061
Base-Backbone interact. energy: -1.259
local terms energy: -272.836407
where:
bonds (distance) C4'-P energy: -47.636
bonds (distance) P-C4' energy: -54.097
flat angles C4'-P-C4' energy: -56.343
flat angles P-C4'-P energy: -43.615
tors. eta vs tors. theta energy: -71.146
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: 4, replica: 6
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -890.985394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.985394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.247631 (E_RNA)
where:
Base-Base interactions energy: -616.051
where: short stacking energy: -264.464
Base-Backbone interact. energy: -0.835
local terms energy: -275.361583
where:
bonds (distance) C4'-P energy: -44.918
bonds (distance) P-C4' energy: -52.329
flat angles C4'-P-C4' energy: -59.687
flat angles P-C4'-P energy: -38.004
tors. eta vs tors. theta energy: -80.424
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: 5, replica: 3
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -852.218410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.218410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.071238 (E_RNA)
where:
Base-Base interactions energy: -593.677
where: short stacking energy: -246.772
Base-Backbone interact. energy: 0.466
local terms energy: -259.860903
where:
bonds (distance) C4'-P energy: -45.889
bonds (distance) P-C4' energy: -44.186
flat angles C4'-P-C4' energy: -54.501
flat angles P-C4'-P energy: -40.641
tors. eta vs tors. theta energy: -74.644
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: 6, replica: 2
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -821.993833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.993833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.351271 (E_RNA)
where:
Base-Base interactions energy: -568.055
where: short stacking energy: -237.343
Base-Backbone interact. energy: -0.508
local terms energy: -254.787935
where:
bonds (distance) C4'-P energy: -48.167
bonds (distance) P-C4' energy: -47.604
flat angles C4'-P-C4' energy: -52.157
flat angles P-C4'-P energy: -37.216
tors. eta vs tors. theta energy: -69.644
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: 7, replica: 5
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -801.917841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.917841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.503169 (E_RNA)
where:
Base-Base interactions energy: -564.358
where: short stacking energy: -225.869
Base-Backbone interact. energy: 0.561
local terms energy: -240.705867
where:
bonds (distance) C4'-P energy: -46.070
bonds (distance) P-C4' energy: -41.588
flat angles C4'-P-C4' energy: -54.730
flat angles P-C4'-P energy: -39.974
tors. eta vs tors. theta energy: -58.344
Dist. restrs. and SS energy: 2.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -735.674738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.674738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.309350 (E_RNA)
where:
Base-Base interactions energy: -519.015
where: short stacking energy: -203.107
Base-Backbone interact. energy: -1.495
local terms energy: -215.798641
where:
bonds (distance) C4'-P energy: -32.696
bonds (distance) P-C4' energy: -36.154
flat angles C4'-P-C4' energy: -50.287
flat angles P-C4'-P energy: -36.052
tors. eta vs tors. theta energy: -60.610
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: 9, replica: 9
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -721.511278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.511278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.428295 (E_RNA)
where:
Base-Base interactions energy: -522.250
where: short stacking energy: -206.137
Base-Backbone interact. energy: 1.234
local terms energy: -204.413064
where:
bonds (distance) C4'-P energy: -45.218
bonds (distance) P-C4' energy: -35.126
flat angles C4'-P-C4' energy: -44.594
flat angles P-C4'-P energy: -20.924
tors. eta vs tors. theta energy: -58.552
Dist. restrs. and SS energy: 3.917 (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: 10
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -726.493012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.493012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.275149 (E_RNA)
where:
Base-Base interactions energy: -513.547
where: short stacking energy: -191.906
Base-Backbone interact. energy: -1.710
local terms energy: -213.018324
where:
bonds (distance) C4'-P energy: -46.678
bonds (distance) P-C4' energy: -42.849
flat angles C4'-P-C4' energy: -36.153
flat angles P-C4'-P energy: -38.368
tors. eta vs tors. theta energy: -48.970
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: 1, replica: 7
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -943.737654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.737654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.461073 (E_RNA)
where:
Base-Base interactions energy: -659.475
where: short stacking energy: -282.818
Base-Backbone interact. energy: -0.787
local terms energy: -284.198977
where:
bonds (distance) C4'-P energy: -53.507
bonds (distance) P-C4' energy: -50.991
flat angles C4'-P-C4' energy: -56.422
flat angles P-C4'-P energy: -41.778
tors. eta vs tors. theta energy: -81.500
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: 2, replica: 4
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -905.828690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.828690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.792233 (E_RNA)
where:
Base-Base interactions energy: -641.024
where: short stacking energy: -268.914
Base-Backbone interact. energy: -0.863
local terms energy: -264.905275
where:
bonds (distance) C4'-P energy: -43.654
bonds (distance) P-C4' energy: -54.494
flat angles C4'-P-C4' energy: -51.296
flat angles P-C4'-P energy: -33.992
tors. eta vs tors. theta energy: -81.470
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: 3, replica: 6
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -892.575062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.575062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.313173 (E_RNA)
where:
Base-Base interactions energy: -624.589
where: short stacking energy: -262.534
Base-Backbone interact. energy: -1.478
local terms energy: -267.245492
where:
bonds (distance) C4'-P energy: -51.334
bonds (distance) P-C4' energy: -54.161
flat angles C4'-P-C4' energy: -50.813
flat angles P-C4'-P energy: -33.916
tors. eta vs tors. theta energy: -77.021
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -851.992861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.992861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.307765 (E_RNA)
where:
Base-Base interactions energy: -601.352
where: short stacking energy: -250.558
Base-Backbone interact. energy: 0.510
local terms energy: -251.465343
where:
bonds (distance) C4'-P energy: -49.197
bonds (distance) P-C4' energy: -57.322
flat angles C4'-P-C4' energy: -50.858
flat angles P-C4'-P energy: -26.564
tors. eta vs tors. theta energy: -67.524
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -814.911349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.911349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.924484 (E_RNA)
where:
Base-Base interactions energy: -559.949
where: short stacking energy: -227.771
Base-Backbone interact. energy: -1.024
local terms energy: -255.951271
where:
bonds (distance) C4'-P energy: -47.718
bonds (distance) P-C4' energy: -56.566
flat angles C4'-P-C4' energy: -54.266
flat angles P-C4'-P energy: -33.473
tors. eta vs tors. theta energy: -63.928
Dist. restrs. and SS energy: 2.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -828.807724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.807724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.645804 (E_RNA)
where:
Base-Base interactions energy: -587.599
where: short stacking energy: -245.010
Base-Backbone interact. energy: -0.624
local terms energy: -241.423039
where:
bonds (distance) C4'-P energy: -46.702
bonds (distance) P-C4' energy: -50.103
flat angles C4'-P-C4' energy: -49.854
flat angles P-C4'-P energy: -29.285
tors. eta vs tors. theta energy: -65.478
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: 7, replica: 5
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -810.306684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.306684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.113273 (E_RNA)
where:
Base-Base interactions energy: -557.698
where: short stacking energy: -216.127
Base-Backbone interact. energy: -1.446
local terms energy: -252.970118
where:
bonds (distance) C4'-P energy: -42.199
bonds (distance) P-C4' energy: -49.265
flat angles C4'-P-C4' energy: -54.761
flat angles P-C4'-P energy: -42.751
tors. eta vs tors. theta energy: -63.994
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: 8, replica: 8
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -713.812123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.812123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.420118 (E_RNA)
where:
Base-Base interactions energy: -500.287
where: short stacking energy: -193.323
Base-Backbone interact. energy: 0.201
local terms energy: -214.334619
where:
bonds (distance) C4'-P energy: -43.359
bonds (distance) P-C4' energy: -30.419
flat angles C4'-P-C4' energy: -58.734
flat angles P-C4'-P energy: -32.635
tors. eta vs tors. theta energy: -49.188
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: 9, replica: 10
=====================================
Write number: 444
Temperature: 1.300000
Total energy: -737.987360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.987360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.067646 (E_RNA)
where:
Base-Base interactions energy: -504.789
where: short stacking energy: -209.290
Base-Backbone interact. energy: -1.582
local terms energy: -232.696212
where:
bonds (distance) C4'-P energy: -48.213
bonds (distance) P-C4' energy: -44.821
flat angles C4'-P-C4' energy: -50.201
flat angles P-C4'-P energy: -40.768
tors. eta vs tors. theta energy: -48.693
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: 10, replica: 9
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -717.468347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.468347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.191946 (E_RNA)
where:
Base-Base interactions energy: -517.027
where: short stacking energy: -202.021
Base-Backbone interact. energy: -0.927
local terms energy: -206.238104
where:
bonds (distance) C4'-P energy: -46.977
bonds (distance) P-C4' energy: -37.830
flat angles C4'-P-C4' energy: -47.089
flat angles P-C4'-P energy: -21.285
tors. eta vs tors. theta energy: -53.056
Dist. restrs. and SS energy: 6.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -920.755375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.755375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.594152 (E_RNA)
where:
Base-Base interactions energy: -648.796
where: short stacking energy: -272.806
Base-Backbone interact. energy: -0.268
local terms energy: -272.529173
where:
bonds (distance) C4'-P energy: -54.371
bonds (distance) P-C4' energy: -40.261
flat angles C4'-P-C4' energy: -55.110
flat angles P-C4'-P energy: -45.861
tors. eta vs tors. theta energy: -76.927
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: 2, replica: 4
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -909.874869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.874869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.464082 (E_RNA)
where:
Base-Base interactions energy: -632.271
where: short stacking energy: -260.414
Base-Backbone interact. energy: -0.265
local terms energy: -277.928561
where:
bonds (distance) C4'-P energy: -50.551
bonds (distance) P-C4' energy: -50.504
flat angles C4'-P-C4' energy: -54.189
flat angles P-C4'-P energy: -42.964
tors. eta vs tors. theta energy: -79.720
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: 3, replica: 6
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -902.430143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.430143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.963367 (E_RNA)
where:
Base-Base interactions energy: -622.605
where: short stacking energy: -255.951
Base-Backbone interact. energy: -1.824
local terms energy: -278.533984
where:
bonds (distance) C4'-P energy: -56.491
bonds (distance) P-C4' energy: -46.841
flat angles C4'-P-C4' energy: -53.654
flat angles P-C4'-P energy: -41.023
tors. eta vs tors. theta energy: -80.526
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: 4, replica: 1
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -860.394813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.394813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.469421 (E_RNA)
where:
Base-Base interactions energy: -584.594
where: short stacking energy: -246.748
Base-Backbone interact. energy: -2.283
local terms energy: -274.592767
where:
bonds (distance) C4'-P energy: -56.391
bonds (distance) P-C4' energy: -54.026
flat angles C4'-P-C4' energy: -54.828
flat angles P-C4'-P energy: -38.509
tors. eta vs tors. theta energy: -70.839
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: 2
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -818.921833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.921833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.512336 (E_RNA)
where:
Base-Base interactions energy: -573.295
where: short stacking energy: -235.532
Base-Backbone interact. energy: 0.206
local terms energy: -246.422799
where:
bonds (distance) C4'-P energy: -45.643
bonds (distance) P-C4' energy: -46.110
flat angles C4'-P-C4' energy: -54.055
flat angles P-C4'-P energy: -32.854
tors. eta vs tors. theta energy: -67.760
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: 6, replica: 5
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -853.264619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.264619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.007512 (E_RNA)
where:
Base-Base interactions energy: -606.819
where: short stacking energy: -248.042
Base-Backbone interact. energy: -0.049
local terms energy: -247.140338
where:
bonds (distance) C4'-P energy: -41.556
bonds (distance) P-C4' energy: -48.354
flat angles C4'-P-C4' energy: -50.218
flat angles P-C4'-P energy: -31.379
tors. eta vs tors. theta energy: -75.633
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: 7, replica: 3
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -812.259930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.259930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.322221 (E_RNA)
where:
Base-Base interactions energy: -589.428
where: short stacking energy: -243.616
Base-Backbone interact. energy: -0.861
local terms energy: -223.033291
where:
bonds (distance) C4'-P energy: -42.399
bonds (distance) P-C4' energy: -38.759
flat angles C4'-P-C4' energy: -45.904
flat angles P-C4'-P energy: -31.517
tors. eta vs tors. theta energy: -64.455
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: 8, replica: 10
=====================================
Write number: 445
Temperature: 1.250000
Total energy: -712.076503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.076503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.706843 (E_RNA)
where:
Base-Base interactions energy: -499.680
where: short stacking energy: -200.069
Base-Backbone interact. energy: -0.583
local terms energy: -214.444117
where:
bonds (distance) C4'-P energy: -31.161
bonds (distance) P-C4' energy: -46.623
flat angles C4'-P-C4' energy: -48.900
flat angles P-C4'-P energy: -27.451
tors. eta vs tors. theta energy: -60.309
Dist. restrs. and SS energy: 2.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -707.079372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.079372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.672651 (E_RNA)
where:
Base-Base interactions energy: -494.384
where: short stacking energy: -204.824
Base-Backbone interact. energy: 0.051
local terms energy: -214.339335
where:
bonds (distance) C4'-P energy: -46.663
bonds (distance) P-C4' energy: -46.182
flat angles C4'-P-C4' energy: -40.148
flat angles P-C4'-P energy: -27.888
tors. eta vs tors. theta energy: -53.457
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: 10, replica: 9
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -631.700634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.700634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.030114 (E_RNA)
where:
Base-Base interactions energy: -440.153
where: short stacking energy: -184.810
Base-Backbone interact. energy: -1.431
local terms energy: -194.446395
where:
bonds (distance) C4'-P energy: -43.260
bonds (distance) P-C4' energy: -45.682
flat angles C4'-P-C4' energy: -38.491
flat angles P-C4'-P energy: -24.687
tors. eta vs tors. theta energy: -42.327
Dist. restrs. and SS energy: 4.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -910.150840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.150840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.866102 (E_RNA)
where:
Base-Base interactions energy: -626.771
where: short stacking energy: -271.351
Base-Backbone interact. energy: -0.352
local terms energy: -283.744054
where:
bonds (distance) C4'-P energy: -51.729
bonds (distance) P-C4' energy: -50.262
flat angles C4'-P-C4' energy: -58.401
flat angles P-C4'-P energy: -49.071
tors. eta vs tors. theta energy: -74.280
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: 7
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -923.584030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.584030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.091741 (E_RNA)
where:
Base-Base interactions energy: -639.453
where: short stacking energy: -271.886
Base-Backbone interact. energy: -0.548
local terms energy: -284.090931
where:
bonds (distance) C4'-P energy: -51.046
bonds (distance) P-C4' energy: -46.434
flat angles C4'-P-C4' energy: -59.325
flat angles P-C4'-P energy: -43.254
tors. eta vs tors. theta energy: -84.032
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: 6
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -908.381762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.381762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.731781 (E_RNA)
where:
Base-Base interactions energy: -617.864
where: short stacking energy: -258.377
Base-Backbone interact. energy: -2.383
local terms energy: -288.484687
where:
bonds (distance) C4'-P energy: -54.814
bonds (distance) P-C4' energy: -55.718
flat angles C4'-P-C4' energy: -57.426
flat angles P-C4'-P energy: -43.805
tors. eta vs tors. theta energy: -76.722
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -856.307884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.307884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.991239 (E_RNA)
where:
Base-Base interactions energy: -608.319
where: short stacking energy: -264.578
Base-Backbone interact. energy: -1.133
local terms energy: -247.539694
where:
bonds (distance) C4'-P energy: -42.874
bonds (distance) P-C4' energy: -38.171
flat angles C4'-P-C4' energy: -56.784
flat angles P-C4'-P energy: -36.870
tors. eta vs tors. theta energy: -72.841
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: 5, replica: 2
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -844.982618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.982618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.940167 (E_RNA)
where:
Base-Base interactions energy: -596.184
where: short stacking energy: -242.730
Base-Backbone interact. energy: -0.295
local terms energy: -249.460619
where:
bonds (distance) C4'-P energy: -57.241
bonds (distance) P-C4' energy: -44.622
flat angles C4'-P-C4' energy: -47.106
flat angles P-C4'-P energy: -30.823
tors. eta vs tors. theta energy: -69.669
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: 5
=====================================
Write number: 446
Temperature: 1.150000
Total energy: -838.208167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.208167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.315324 (E_RNA)
where:
Base-Base interactions energy: -606.873
where: short stacking energy: -247.671
Base-Backbone interact. energy: -1.405
local terms energy: -231.037215
where:
bonds (distance) C4'-P energy: -36.067
bonds (distance) P-C4' energy: -44.596
flat angles C4'-P-C4' energy: -54.182
flat angles P-C4'-P energy: -30.235
tors. eta vs tors. theta energy: -65.956
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: 3
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -801.637779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.637779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.113109 (E_RNA)
where:
Base-Base interactions energy: -552.605
where: short stacking energy: -220.514
Base-Backbone interact. energy: 1.203
local terms energy: -250.711530
where:
bonds (distance) C4'-P energy: -45.243
bonds (distance) P-C4' energy: -47.381
flat angles C4'-P-C4' energy: -52.696
flat angles P-C4'-P energy: -38.619
tors. eta vs tors. theta energy: -66.772
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: 10
=====================================
Write number: 446
Temperature: 1.250000
Total energy: -715.032979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.032979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.414916 (E_RNA)
where:
Base-Base interactions energy: -520.576
where: short stacking energy: -197.868
Base-Backbone interact. energy: -0.802
local terms energy: -195.036446
where:
bonds (distance) C4'-P energy: -30.126
bonds (distance) P-C4' energy: -43.986
flat angles C4'-P-C4' energy: -40.434
flat angles P-C4'-P energy: -22.810
tors. eta vs tors. theta energy: -57.681
Dist. restrs. and SS energy: 1.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -690.972463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.972463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.832120 (E_RNA)
where:
Base-Base interactions energy: -488.096
where: short stacking energy: -191.232
Base-Backbone interact. energy: 1.958
local terms energy: -206.694006
where:
bonds (distance) C4'-P energy: -41.545
bonds (distance) P-C4' energy: -48.978
flat angles C4'-P-C4' energy: -42.008
flat angles P-C4'-P energy: -26.499
tors. eta vs tors. theta energy: -47.664
Dist. restrs. and SS energy: 1.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -669.507699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.507699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.263241 (E_RNA)
where:
Base-Base interactions energy: -491.320
where: short stacking energy: -184.675
Base-Backbone interact. energy: -1.066
local terms energy: -177.877373
where:
bonds (distance) C4'-P energy: -31.372
bonds (distance) P-C4' energy: -28.029
flat angles C4'-P-C4' energy: -45.889
flat angles P-C4'-P energy: -28.130
tors. eta vs tors. theta energy: -44.457
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: 1, replica: 4
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -917.129754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.129754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.586563 (E_RNA)
where:
Base-Base interactions energy: -637.117
where: short stacking energy: -265.873
Base-Backbone interact. energy: -0.394
local terms energy: -280.075529
where:
bonds (distance) C4'-P energy: -50.449
bonds (distance) P-C4' energy: -53.540
flat angles C4'-P-C4' energy: -55.138
flat angles P-C4'-P energy: -44.731
tors. eta vs tors. theta energy: -76.217
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: 2, replica: 6
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -907.458729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.458729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.953962 (E_RNA)
where:
Base-Base interactions energy: -635.899
where: short stacking energy: -265.810
Base-Backbone interact. energy: 0.130
local terms energy: -272.184773
where:
bonds (distance) C4'-P energy: -50.543
bonds (distance) P-C4' energy: -50.348
flat angles C4'-P-C4' energy: -54.102
flat angles P-C4'-P energy: -39.445
tors. eta vs tors. theta energy: -77.747
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -895.385824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.385824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.645657 (E_RNA)
where:
Base-Base interactions energy: -618.831
where: short stacking energy: -265.639
Base-Backbone interact. energy: -0.561
local terms energy: -277.254333
where:
bonds (distance) C4'-P energy: -45.835
bonds (distance) P-C4' energy: -56.965
flat angles C4'-P-C4' energy: -54.545
flat angles P-C4'-P energy: -44.135
tors. eta vs tors. theta energy: -75.774
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: 4, replica: 2
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -864.046984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.046984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.813552 (E_RNA)
where:
Base-Base interactions energy: -603.177
where: short stacking energy: -252.552
Base-Backbone interact. energy: -1.844
local terms energy: -259.792523
where:
bonds (distance) C4'-P energy: -39.003
bonds (distance) P-C4' energy: -57.369
flat angles C4'-P-C4' energy: -58.669
flat angles P-C4'-P energy: -37.574
tors. eta vs tors. theta energy: -67.177
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: 1
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -853.979175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.979175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.600300 (E_RNA)
where:
Base-Base interactions energy: -614.017
where: short stacking energy: -249.775
Base-Backbone interact. energy: 0.577
local terms energy: -241.160193
where:
bonds (distance) C4'-P energy: -32.717
bonds (distance) P-C4' energy: -50.623
flat angles C4'-P-C4' energy: -49.664
flat angles P-C4'-P energy: -30.466
tors. eta vs tors. theta energy: -77.690
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -847.361742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.361742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.842450 (E_RNA)
where:
Base-Base interactions energy: -605.072
where: short stacking energy: -240.362
Base-Backbone interact. energy: -0.222
local terms energy: -242.548740
where:
bonds (distance) C4'-P energy: -41.877
bonds (distance) P-C4' energy: -46.093
flat angles C4'-P-C4' energy: -48.559
flat angles P-C4'-P energy: -39.603
tors. eta vs tors. theta energy: -66.417
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -808.675049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.675049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.875975 (E_RNA)
where:
Base-Base interactions energy: -578.044
where: short stacking energy: -238.901
Base-Backbone interact. energy: -1.486
local terms energy: -230.346040
where:
bonds (distance) C4'-P energy: -37.319
bonds (distance) P-C4' energy: -47.328
flat angles C4'-P-C4' energy: -48.896
flat angles P-C4'-P energy: -32.951
tors. eta vs tors. theta energy: -63.852
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: 8, replica: 10
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -738.033344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.033344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.693199 (E_RNA)
where:
Base-Base interactions energy: -518.899
where: short stacking energy: -199.807
Base-Backbone interact. energy: -1.373
local terms energy: -220.421312
where:
bonds (distance) C4'-P energy: -42.623
bonds (distance) P-C4' energy: -38.786
flat angles C4'-P-C4' energy: -55.738
flat angles P-C4'-P energy: -33.880
tors. eta vs tors. theta energy: -49.394
Dist. restrs. and SS energy: 2.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -717.863311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.863311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.209669 (E_RNA)
where:
Base-Base interactions energy: -506.770
where: short stacking energy: -203.450
Base-Backbone interact. energy: -2.628
local terms energy: -209.810907
where:
bonds (distance) C4'-P energy: -49.149
bonds (distance) P-C4' energy: -39.579
flat angles C4'-P-C4' energy: -47.200
flat angles P-C4'-P energy: -23.550
tors. eta vs tors. theta energy: -50.333
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: 10, replica: 8
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -679.421704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.421704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.205268 (E_RNA)
where:
Base-Base interactions energy: -462.029
where: short stacking energy: -193.155
Base-Backbone interact. energy: 0.876
local terms energy: -220.052140
where:
bonds (distance) C4'-P energy: -42.732
bonds (distance) P-C4' energy: -45.942
flat angles C4'-P-C4' energy: -49.606
flat angles P-C4'-P energy: -24.227
tors. eta vs tors. theta energy: -57.545
Dist. restrs. and SS energy: 1.784 (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: 4
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -921.418903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.418903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.393362 (E_RNA)
where:
Base-Base interactions energy: -638.801
where: short stacking energy: -239.271
Base-Backbone interact. energy: 0.531
local terms energy: -284.123937
where:
bonds (distance) C4'-P energy: -51.801
bonds (distance) P-C4' energy: -54.706
flat angles C4'-P-C4' energy: -63.935
flat angles P-C4'-P energy: -43.667
tors. eta vs tors. theta energy: -70.015
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: 2, replica: 6
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -910.939303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.939303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.588260 (E_RNA)
where:
Base-Base interactions energy: -625.426
where: short stacking energy: -262.610
Base-Backbone interact. energy: -1.285
local terms energy: -284.877592
where:
bonds (distance) C4'-P energy: -46.840
bonds (distance) P-C4' energy: -56.442
flat angles C4'-P-C4' energy: -59.488
flat angles P-C4'-P energy: -35.543
tors. eta vs tors. theta energy: -86.564
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: 7
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -875.287606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.287606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.811077 (E_RNA)
where:
Base-Base interactions energy: -605.984
where: short stacking energy: -260.728
Base-Backbone interact. energy: -0.517
local terms energy: -270.309773
where:
bonds (distance) C4'-P energy: -52.435
bonds (distance) P-C4' energy: -49.249
flat angles C4'-P-C4' energy: -56.741
flat angles P-C4'-P energy: -35.819
tors. eta vs tors. theta energy: -76.066
Dist. restrs. and SS energy: 1.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -841.453556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.453556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.978366 (E_RNA)
where:
Base-Base interactions energy: -580.838
where: short stacking energy: -247.317
Base-Backbone interact. energy: 0.423
local terms energy: -262.563734
where:
bonds (distance) C4'-P energy: -52.455
bonds (distance) P-C4' energy: -46.562
flat angles C4'-P-C4' energy: -54.432
flat angles P-C4'-P energy: -43.729
tors. eta vs tors. theta energy: -65.386
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: 5, replica: 5
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -847.960078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.960078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.618066 (E_RNA)
where:
Base-Base interactions energy: -605.206
where: short stacking energy: -253.002
Base-Backbone interact. energy: -0.592
local terms energy: -243.820665
where:
bonds (distance) C4'-P energy: -47.386
bonds (distance) P-C4' energy: -38.883
flat angles C4'-P-C4' energy: -54.066
flat angles P-C4'-P energy: -35.339
tors. eta vs tors. theta energy: -68.147
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: 1
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -833.572259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.572259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.821672 (E_RNA)
where:
Base-Base interactions energy: -572.651
where: short stacking energy: -223.102
Base-Backbone interact. energy: 1.902
local terms energy: -264.072778
where:
bonds (distance) C4'-P energy: -48.801
bonds (distance) P-C4' energy: -46.081
flat angles C4'-P-C4' energy: -55.527
flat angles P-C4'-P energy: -44.895
tors. eta vs tors. theta energy: -68.768
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: 10
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -738.543143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.543143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.923217 (E_RNA)
where:
Base-Base interactions energy: -535.252
where: short stacking energy: -205.468
Base-Backbone interact. energy: -1.199
local terms energy: -204.472307
where:
bonds (distance) C4'-P energy: -37.078
bonds (distance) P-C4' energy: -33.300
flat angles C4'-P-C4' energy: -55.356
flat angles P-C4'-P energy: -27.902
tors. eta vs tors. theta energy: -50.836
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: 3
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -774.373737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.373737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.512356 (E_RNA)
where:
Base-Base interactions energy: -547.807
where: short stacking energy: -221.390
Base-Backbone interact. energy: -1.154
local terms energy: -226.551477
where:
bonds (distance) C4'-P energy: -44.004
bonds (distance) P-C4' energy: -38.534
flat angles C4'-P-C4' energy: -50.739
flat angles P-C4'-P energy: -30.034
tors. eta vs tors. theta energy: -63.241
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: 9, replica: 9
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -730.911210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.911210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.665805 (E_RNA)
where:
Base-Base interactions energy: -510.842
where: short stacking energy: -208.205
Base-Backbone interact. energy: -2.546
local terms energy: -218.277342
where:
bonds (distance) C4'-P energy: -42.852
bonds (distance) P-C4' energy: -23.985
flat angles C4'-P-C4' energy: -56.267
flat angles P-C4'-P energy: -32.994
tors. eta vs tors. theta energy: -62.179
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: 10, replica: 8
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -668.528498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.528498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.286678 (E_RNA)
where:
Base-Base interactions energy: -483.543
where: short stacking energy: -195.167
Base-Backbone interact. energy: -0.019
local terms energy: -186.724656
where:
bonds (distance) C4'-P energy: -38.087
bonds (distance) P-C4' energy: -33.432
flat angles C4'-P-C4' energy: -39.693
flat angles P-C4'-P energy: -22.048
tors. eta vs tors. theta energy: -53.465
Dist. restrs. and SS energy: 1.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -924.505736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.505736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.878171 (E_RNA)
where:
Base-Base interactions energy: -654.050
where: short stacking energy: -263.366
Base-Backbone interact. energy: -0.945
local terms energy: -269.883085
where:
bonds (distance) C4'-P energy: -40.194
bonds (distance) P-C4' energy: -60.525
flat angles C4'-P-C4' energy: -57.368
flat angles P-C4'-P energy: -40.136
tors. eta vs tors. theta energy: -71.661
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -886.729210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.729210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.095036 (E_RNA)
where:
Base-Base interactions energy: -628.639
where: short stacking energy: -262.970
Base-Backbone interact. energy: -0.449
local terms energy: -258.006828
where:
bonds (distance) C4'-P energy: -46.642
bonds (distance) P-C4' energy: -50.176
flat angles C4'-P-C4' energy: -54.103
flat angles P-C4'-P energy: -35.210
tors. eta vs tors. theta energy: -71.876
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -890.457856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.457856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.733809 (E_RNA)
where:
Base-Base interactions energy: -616.381
where: short stacking energy: -254.346
Base-Backbone interact. energy: -0.724
local terms energy: -273.628888
where:
bonds (distance) C4'-P energy: -49.375
bonds (distance) P-C4' energy: -59.590
flat angles C4'-P-C4' energy: -52.882
flat angles P-C4'-P energy: -36.188
tors. eta vs tors. theta energy: -75.595
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -879.912089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.912089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.210431 (E_RNA)
where:
Base-Base interactions energy: -625.797
where: short stacking energy: -248.463
Base-Backbone interact. energy: -0.577
local terms energy: -253.836351
where:
bonds (distance) C4'-P energy: -49.216
bonds (distance) P-C4' energy: -52.564
flat angles C4'-P-C4' energy: -57.113
flat angles P-C4'-P energy: -24.199
tors. eta vs tors. theta energy: -70.744
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -826.099404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.099404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.784732 (E_RNA)
where:
Base-Base interactions energy: -576.750
where: short stacking energy: -239.075
Base-Backbone interact. energy: -1.599
local terms energy: -248.435782
where:
bonds (distance) C4'-P energy: -38.471
bonds (distance) P-C4' energy: -51.996
flat angles C4'-P-C4' energy: -52.161
flat angles P-C4'-P energy: -41.081
tors. eta vs tors. theta energy: -64.727
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: 6, replica: 1
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -812.884567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.884567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.267390 (E_RNA)
where:
Base-Base interactions energy: -561.008
where: short stacking energy: -211.440
Base-Backbone interact. energy: -0.859
local terms energy: -252.400850
where:
bonds (distance) C4'-P energy: -39.122
bonds (distance) P-C4' energy: -55.165
flat angles C4'-P-C4' energy: -60.995
flat angles P-C4'-P energy: -35.234
tors. eta vs tors. theta energy: -61.886
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: 10
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -741.581911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.581911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.179078 (E_RNA)
where:
Base-Base interactions energy: -518.335
where: short stacking energy: -214.225
Base-Backbone interact. energy: -1.901
local terms energy: -222.943283
where:
bonds (distance) C4'-P energy: -37.825
bonds (distance) P-C4' energy: -44.096
flat angles C4'-P-C4' energy: -47.718
flat angles P-C4'-P energy: -34.499
tors. eta vs tors. theta energy: -58.806
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: 8, replica: 3
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -769.704038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.704038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.907569 (E_RNA)
where:
Base-Base interactions energy: -541.917
where: short stacking energy: -219.104
Base-Backbone interact. energy: -0.838
local terms energy: -231.152970
where:
bonds (distance) C4'-P energy: -38.557
bonds (distance) P-C4' energy: -50.756
flat angles C4'-P-C4' energy: -46.831
flat angles P-C4'-P energy: -37.379
tors. eta vs tors. theta energy: -57.629
Dist. restrs. and SS energy: 4.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -737.102043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.102043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.116792 (E_RNA)
where:
Base-Base interactions energy: -519.296
where: short stacking energy: -222.185
Base-Backbone interact. energy: -0.090
local terms energy: -220.731010
where:
bonds (distance) C4'-P energy: -42.309
bonds (distance) P-C4' energy: -42.658
flat angles C4'-P-C4' energy: -51.973
flat angles P-C4'-P energy: -26.775
tors. eta vs tors. theta energy: -57.016
Dist. restrs. and SS energy: 3.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -657.999292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.999292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.044886 (E_RNA)
where:
Base-Base interactions energy: -473.866
where: short stacking energy: -174.401
Base-Backbone interact. energy: -1.133
local terms energy: -185.045627
where:
bonds (distance) C4'-P energy: -35.761
bonds (distance) P-C4' energy: -48.323
flat angles C4'-P-C4' energy: -37.646
flat angles P-C4'-P energy: -21.716
tors. eta vs tors. theta energy: -41.599
Dist. restrs. and SS energy: 2.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -928.377481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.377481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.810395 (E_RNA)
where:
Base-Base interactions energy: -634.526
where: short stacking energy: -276.638
Base-Backbone interact. energy: -1.825
local terms energy: -292.459516
where:
bonds (distance) C4'-P energy: -52.579
bonds (distance) P-C4' energy: -59.830
flat angles C4'-P-C4' energy: -59.100
flat angles P-C4'-P energy: -40.205
tors. eta vs tors. theta energy: -80.745
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -898.894164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.894164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.874305 (E_RNA)
where:
Base-Base interactions energy: -631.773
where: short stacking energy: -260.059
Base-Backbone interact. energy: -1.080
local terms energy: -267.021712
where:
bonds (distance) C4'-P energy: -48.248
bonds (distance) P-C4' energy: -47.662
flat angles C4'-P-C4' energy: -54.843
flat angles P-C4'-P energy: -40.792
tors. eta vs tors. theta energy: -75.478
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: 3, replica: 6
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -894.514196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.514196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.135717 (E_RNA)
where:
Base-Base interactions energy: -627.968
where: short stacking energy: -268.618
Base-Backbone interact. energy: -0.712
local terms energy: -266.456392
where:
bonds (distance) C4'-P energy: -51.974
bonds (distance) P-C4' energy: -46.844
flat angles C4'-P-C4' energy: -56.692
flat angles P-C4'-P energy: -33.548
tors. eta vs tors. theta energy: -77.399
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: 4, replica: 5
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -870.245481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.245481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.776274 (E_RNA)
where:
Base-Base interactions energy: -619.829
where: short stacking energy: -247.053
Base-Backbone interact. energy: -0.381
local terms energy: -250.565873
where:
bonds (distance) C4'-P energy: -40.654
bonds (distance) P-C4' energy: -52.903
flat angles C4'-P-C4' energy: -54.975
flat angles P-C4'-P energy: -33.586
tors. eta vs tors. theta energy: -68.448
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: 5, replica: 1
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -861.344620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.344620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.205312 (E_RNA)
where:
Base-Base interactions energy: -608.547
where: short stacking energy: -253.918
Base-Backbone interact. energy: 0.367
local terms energy: -254.025125
where:
bonds (distance) C4'-P energy: -42.606
bonds (distance) P-C4' energy: -35.402
flat angles C4'-P-C4' energy: -54.286
flat angles P-C4'-P energy: -45.323
tors. eta vs tors. theta energy: -76.409
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: 6, replica: 2
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -836.294832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.294832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.608608 (E_RNA)
where:
Base-Base interactions energy: -589.041
where: short stacking energy: -245.642
Base-Backbone interact. energy: -0.673
local terms energy: -246.894103
where:
bonds (distance) C4'-P energy: -42.870
bonds (distance) P-C4' energy: -54.197
flat angles C4'-P-C4' energy: -49.745
flat angles P-C4'-P energy: -31.956
tors. eta vs tors. theta energy: -68.126
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -787.208219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.208219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.882631 (E_RNA)
where:
Base-Base interactions energy: -554.622
where: short stacking energy: -234.806
Base-Backbone interact. energy: -1.449
local terms energy: -231.811287
where:
bonds (distance) C4'-P energy: -47.075
bonds (distance) P-C4' energy: -44.286
flat angles C4'-P-C4' energy: -44.156
flat angles P-C4'-P energy: -32.292
tors. eta vs tors. theta energy: -64.002
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: 8, replica: 10
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -727.144774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.144774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.884296 (E_RNA)
where:
Base-Base interactions energy: -525.868
where: short stacking energy: -206.172
Base-Backbone interact. energy: -1.330
local terms energy: -200.686528
where:
bonds (distance) C4'-P energy: -23.508
bonds (distance) P-C4' energy: -39.868
flat angles C4'-P-C4' energy: -50.190
flat angles P-C4'-P energy: -27.443
tors. eta vs tors. theta energy: -59.678
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: 9, replica: 9
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -723.065409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.065409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.474712 (E_RNA)
where:
Base-Base interactions energy: -540.973
where: short stacking energy: -202.399
Base-Backbone interact. energy: -2.241
local terms energy: -182.260923
where:
bonds (distance) C4'-P energy: -32.609
bonds (distance) P-C4' energy: -24.911
flat angles C4'-P-C4' energy: -40.598
flat angles P-C4'-P energy: -31.681
tors. eta vs tors. theta energy: -52.461
Dist. restrs. and SS energy: 2.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -677.591548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.591548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.025985 (E_RNA)
where:
Base-Base interactions energy: -461.620
where: short stacking energy: -164.240
Base-Backbone interact. energy: -0.286
local terms energy: -216.120025
where:
bonds (distance) C4'-P energy: -47.690
bonds (distance) P-C4' energy: -45.044
flat angles C4'-P-C4' energy: -46.243
flat angles P-C4'-P energy: -32.985
tors. eta vs tors. theta energy: -44.159
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -924.553143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.553143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.134818 (E_RNA)
where:
Base-Base interactions energy: -662.359
where: short stacking energy: -284.745
Base-Backbone interact. energy: -0.369
local terms energy: -262.406743
where:
bonds (distance) C4'-P energy: -52.193
bonds (distance) P-C4' energy: -43.802
flat angles C4'-P-C4' energy: -58.151
flat angles P-C4'-P energy: -30.309
tors. eta vs tors. theta energy: -77.952
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: 6
=====================================
Write number: 451
Temperature: 0.950000
Total energy: -896.795850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.795850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.245670 (E_RNA)
where:
Base-Base interactions energy: -640.940
where: short stacking energy: -247.549
Base-Backbone interact. energy: 0.502
local terms energy: -256.807486
where:
bonds (distance) C4'-P energy: -42.184
bonds (distance) P-C4' energy: -48.931
flat angles C4'-P-C4' energy: -58.252
flat angles P-C4'-P energy: -31.578
tors. eta vs tors. theta energy: -75.862
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: 3, replica: 7
=====================================
Write number: 451
Temperature: 1.000000
Total energy: -880.008362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.008362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.317788 (E_RNA)
where:
Base-Base interactions energy: -633.487
where: short stacking energy: -264.309
Base-Backbone interact. energy: 0.097
local terms energy: -246.928111
where:
bonds (distance) C4'-P energy: -41.408
bonds (distance) P-C4' energy: -47.962
flat angles C4'-P-C4' energy: -51.938
flat angles P-C4'-P energy: -33.196
tors. eta vs tors. theta energy: -72.424
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -877.443647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.443647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.677151 (E_RNA)
where:
Base-Base interactions energy: -608.879
where: short stacking energy: -243.216
Base-Backbone interact. energy: -1.242
local terms energy: -267.555942
where:
bonds (distance) C4'-P energy: -51.269
bonds (distance) P-C4' energy: -46.431
flat angles C4'-P-C4' energy: -61.314
flat angles P-C4'-P energy: -38.633
tors. eta vs tors. theta energy: -69.909
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -864.476819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.476819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.608256 (E_RNA)
where:
Base-Base interactions energy: -619.001
where: short stacking energy: -240.907
Base-Backbone interact. energy: -0.772
local terms energy: -245.835108
where:
bonds (distance) C4'-P energy: -42.718
bonds (distance) P-C4' energy: -42.455
flat angles C4'-P-C4' energy: -51.532
flat angles P-C4'-P energy: -37.418
tors. eta vs tors. theta energy: -71.713
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: 6, replica: 3
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -799.687992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.687992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.100466 (E_RNA)
where:
Base-Base interactions energy: -564.386
where: short stacking energy: -232.975
Base-Backbone interact. energy: -0.279
local terms energy: -235.435326
where:
bonds (distance) C4'-P energy: -41.875
bonds (distance) P-C4' energy: -47.963
flat angles C4'-P-C4' energy: -45.480
flat angles P-C4'-P energy: -40.359
tors. eta vs tors. theta energy: -59.759
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -826.741777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.741777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.221590 (E_RNA)
where:
Base-Base interactions energy: -584.696
where: short stacking energy: -249.163
Base-Backbone interact. energy: -1.571
local terms energy: -243.953973
where:
bonds (distance) C4'-P energy: -36.683
bonds (distance) P-C4' energy: -43.207
flat angles C4'-P-C4' energy: -55.283
flat angles P-C4'-P energy: -34.336
tors. eta vs tors. theta energy: -74.445
Dist. restrs. and SS energy: 3.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -726.827311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.827311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.844978 (E_RNA)
where:
Base-Base interactions energy: -517.529
where: short stacking energy: -203.490
Base-Backbone interact. energy: -0.321
local terms energy: -209.994424
where:
bonds (distance) C4'-P energy: -42.349
bonds (distance) P-C4' energy: -35.700
flat angles C4'-P-C4' energy: -50.696
flat angles P-C4'-P energy: -27.557
tors. eta vs tors. theta energy: -53.692
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: 9, replica: 10
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -713.653134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.653134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.214210 (E_RNA)
where:
Base-Base interactions energy: -511.101
where: short stacking energy: -208.512
Base-Backbone interact. energy: 0.806
local terms energy: -204.918588
where:
bonds (distance) C4'-P energy: -46.209
bonds (distance) P-C4' energy: -42.310
flat angles C4'-P-C4' energy: -45.284
flat angles P-C4'-P energy: -23.829
tors. eta vs tors. theta energy: -47.288
Dist. restrs. and SS energy: 1.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -685.251049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.251049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.936446 (E_RNA)
where:
Base-Base interactions energy: -496.475
where: short stacking energy: -193.020
Base-Backbone interact. energy: -0.670
local terms energy: -189.791114
where:
bonds (distance) C4'-P energy: -38.369
bonds (distance) P-C4' energy: -42.294
flat angles C4'-P-C4' energy: -39.469
flat angles P-C4'-P energy: -19.250
tors. eta vs tors. theta energy: -50.410
Dist. restrs. and SS energy: 1.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -931.532199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.532199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.847313 (E_RNA)
where:
Base-Base interactions energy: -658.846
where: short stacking energy: -274.095
Base-Backbone interact. energy: -0.647
local terms energy: -272.354661
where:
bonds (distance) C4'-P energy: -54.313
bonds (distance) P-C4' energy: -52.819
flat angles C4'-P-C4' energy: -49.894
flat angles P-C4'-P energy: -36.167
tors. eta vs tors. theta energy: -79.161
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -915.307675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.307675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.355690 (E_RNA)
where:
Base-Base interactions energy: -641.919
where: short stacking energy: -271.168
Base-Backbone interact. energy: -2.026
local terms energy: -272.410383
where:
bonds (distance) C4'-P energy: -52.381
bonds (distance) P-C4' energy: -51.517
flat angles C4'-P-C4' energy: -52.235
flat angles P-C4'-P energy: -41.618
tors. eta vs tors. theta energy: -74.659
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: 3, replica: 7
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -879.737065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.737065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.745481 (E_RNA)
where:
Base-Base interactions energy: -614.911
where: short stacking energy: -263.260
Base-Backbone interact. energy: -0.988
local terms energy: -264.846806
where:
bonds (distance) C4'-P energy: -46.598
bonds (distance) P-C4' energy: -48.966
flat angles C4'-P-C4' energy: -54.013
flat angles P-C4'-P energy: -39.668
tors. eta vs tors. theta energy: -75.601
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: 452
Temperature: 1.050000
Total energy: -849.191408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.191408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.246355 (E_RNA)
where:
Base-Base interactions energy: -598.540
where: short stacking energy: -244.183
Base-Backbone interact. energy: -0.698
local terms energy: -251.008626
where:
bonds (distance) C4'-P energy: -50.258
bonds (distance) P-C4' energy: -52.962
flat angles C4'-P-C4' energy: -50.655
flat angles P-C4'-P energy: -35.886
tors. eta vs tors. theta energy: -61.249
Dist. restrs. and SS energy: 1.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -823.157153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.157153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.449843 (E_RNA)
where:
Base-Base interactions energy: -565.191
where: short stacking energy: -240.943
Base-Backbone interact. energy: -0.657
local terms energy: -257.601693
where:
bonds (distance) C4'-P energy: -49.531
bonds (distance) P-C4' energy: -48.612
flat angles C4'-P-C4' energy: -56.385
flat angles P-C4'-P energy: -33.934
tors. eta vs tors. theta energy: -69.140
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -828.643236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.643236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.809546 (E_RNA)
where:
Base-Base interactions energy: -585.620
where: short stacking energy: -248.003
Base-Backbone interact. energy: -0.327
local terms energy: -245.862714
where:
bonds (distance) C4'-P energy: -51.477
bonds (distance) P-C4' energy: -40.256
flat angles C4'-P-C4' energy: -51.337
flat angles P-C4'-P energy: -33.400
tors. eta vs tors. theta energy: -69.392
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: 7, replica: 2
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -792.143376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.143376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.940970 (E_RNA)
where:
Base-Base interactions energy: -560.029
where: short stacking energy: -225.263
Base-Backbone interact. energy: -0.790
local terms energy: -232.122807
where:
bonds (distance) C4'-P energy: -36.092
bonds (distance) P-C4' energy: -49.005
flat angles C4'-P-C4' energy: -47.049
flat angles P-C4'-P energy: -33.192
tors. eta vs tors. theta energy: -66.785
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: 8, replica: 9
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -718.185715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.185715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.896806 (E_RNA)
where:
Base-Base interactions energy: -503.164
where: short stacking energy: -197.169
Base-Backbone interact. energy: -0.601
local terms energy: -216.130943
where:
bonds (distance) C4'-P energy: -43.595
bonds (distance) P-C4' energy: -46.677
flat angles C4'-P-C4' energy: -44.551
flat angles P-C4'-P energy: -36.874
tors. eta vs tors. theta energy: -44.433
Dist. restrs. and SS energy: 1.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -709.052299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.052299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.878475 (E_RNA)
where:
Base-Base interactions energy: -510.622
where: short stacking energy: -202.093
Base-Backbone interact. energy: -0.787
local terms energy: -198.469220
where:
bonds (distance) C4'-P energy: -33.049
bonds (distance) P-C4' energy: -40.902
flat angles C4'-P-C4' energy: -36.840
flat angles P-C4'-P energy: -28.796
tors. eta vs tors. theta energy: -58.882
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: 10, replica: 10
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -680.438876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.438876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.267977 (E_RNA)
where:
Base-Base interactions energy: -473.154
where: short stacking energy: -180.552
Base-Backbone interact. energy: 0.752
local terms energy: -209.865220
where:
bonds (distance) C4'-P energy: -44.704
bonds (distance) P-C4' energy: -48.933
flat angles C4'-P-C4' energy: -46.740
flat angles P-C4'-P energy: -25.565
tors. eta vs tors. theta energy: -43.923
Dist. restrs. and SS energy: 1.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -930.032194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.032194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.593246 (E_RNA)
where:
Base-Base interactions energy: -645.935
where: short stacking energy: -280.340
Base-Backbone interact. energy: -0.818
local terms energy: -283.840120
where:
bonds (distance) C4'-P energy: -46.288
bonds (distance) P-C4' energy: -52.296
flat angles C4'-P-C4' energy: -61.991
flat angles P-C4'-P energy: -46.520
tors. eta vs tors. theta energy: -76.745
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: 2, replica: 4
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -904.068062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.068062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.567297 (E_RNA)
where:
Base-Base interactions energy: -633.655
where: short stacking energy: -263.681
Base-Backbone interact. energy: -0.855
local terms energy: -270.057553
where:
bonds (distance) C4'-P energy: -46.611
bonds (distance) P-C4' energy: -49.584
flat angles C4'-P-C4' energy: -62.822
flat angles P-C4'-P energy: -36.765
tors. eta vs tors. theta energy: -74.275
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: 7
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -884.774430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.774430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.384472 (E_RNA)
where:
Base-Base interactions energy: -622.738
where: short stacking energy: -265.535
Base-Backbone interact. energy: -0.706
local terms energy: -261.940096
where:
bonds (distance) C4'-P energy: -46.675
bonds (distance) P-C4' energy: -58.069
flat angles C4'-P-C4' energy: -55.607
flat angles P-C4'-P energy: -27.380
tors. eta vs tors. theta energy: -74.209
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: 3
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -858.611082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.611082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.197604 (E_RNA)
where:
Base-Base interactions energy: -622.732
where: short stacking energy: -244.752
Base-Backbone interact. energy: 1.111
local terms energy: -237.576761
where:
bonds (distance) C4'-P energy: -44.355
bonds (distance) P-C4' energy: -43.616
flat angles C4'-P-C4' energy: -47.334
flat angles P-C4'-P energy: -30.816
tors. eta vs tors. theta energy: -71.457
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: 5
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -848.337383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.337383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.965888 (E_RNA)
where:
Base-Base interactions energy: -595.567
where: short stacking energy: -254.196
Base-Backbone interact. energy: -0.438
local terms energy: -252.960860
where:
bonds (distance) C4'-P energy: -44.614
bonds (distance) P-C4' energy: -52.497
flat angles C4'-P-C4' energy: -54.061
flat angles P-C4'-P energy: -40.578
tors. eta vs tors. theta energy: -61.210
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -823.452445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.452445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.274671 (E_RNA)
where:
Base-Base interactions energy: -575.539
where: short stacking energy: -230.834
Base-Backbone interact. energy: -0.340
local terms energy: -251.396098
where:
bonds (distance) C4'-P energy: -49.154
bonds (distance) P-C4' energy: -49.446
flat angles C4'-P-C4' energy: -56.672
flat angles P-C4'-P energy: -32.473
tors. eta vs tors. theta energy: -63.651
Dist. restrs. and SS energy: 3.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 453
Temperature: 1.200000
Total energy: -802.944650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.944650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.775287 (E_RNA)
where:
Base-Base interactions energy: -548.431
where: short stacking energy: -238.047
Base-Backbone interact. energy: -0.437
local terms energy: -257.907290
where:
bonds (distance) C4'-P energy: -41.925
bonds (distance) P-C4' energy: -53.231
flat angles C4'-P-C4' energy: -57.761
flat angles P-C4'-P energy: -35.263
tors. eta vs tors. theta energy: -69.728
Dist. restrs. and SS energy: 3.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -732.643734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.643734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.273930 (E_RNA)
where:
Base-Base interactions energy: -504.779
where: short stacking energy: -214.574
Base-Backbone interact. energy: 1.104
local terms energy: -229.598749
where:
bonds (distance) C4'-P energy: -34.180
bonds (distance) P-C4' energy: -50.442
flat angles C4'-P-C4' energy: -54.786
flat angles P-C4'-P energy: -33.347
tors. eta vs tors. theta energy: -56.843
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: 9, replica: 9
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -684.723814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.723814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.178953 (E_RNA)
where:
Base-Base interactions energy: -475.628
where: short stacking energy: -175.179
Base-Backbone interact. energy: 3.580
local terms energy: -214.131443
where:
bonds (distance) C4'-P energy: -46.739
bonds (distance) P-C4' energy: -43.585
flat angles C4'-P-C4' energy: -53.977
flat angles P-C4'-P energy: -27.845
tors. eta vs tors. theta energy: -41.986
Dist. restrs. and SS energy: 1.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -691.880046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.880046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.149274 (E_RNA)
where:
Base-Base interactions energy: -490.484
where: short stacking energy: -211.250
Base-Backbone interact. energy: -0.527
local terms energy: -205.137850
where:
bonds (distance) C4'-P energy: -29.070
bonds (distance) P-C4' energy: -44.645
flat angles C4'-P-C4' energy: -49.784
flat angles P-C4'-P energy: -23.730
tors. eta vs tors. theta energy: -57.910
Dist. restrs. and SS energy: 4.269 (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: 6
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -938.589796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.589796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.129783 (E_RNA)
where:
Base-Base interactions energy: -651.107
where: short stacking energy: -285.253
Base-Backbone interact. energy: -2.699
local terms energy: -285.323589
where:
bonds (distance) C4'-P energy: -44.312
bonds (distance) P-C4' energy: -59.670
flat angles C4'-P-C4' energy: -59.229
flat angles P-C4'-P energy: -39.685
tors. eta vs tors. theta energy: -82.428
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: 4
=====================================
Write number: 454
Temperature: 0.950000
Total energy: -906.381985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.381985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.802117 (E_RNA)
where:
Base-Base interactions energy: -632.724
where: short stacking energy: -263.296
Base-Backbone interact. energy: -0.972
local terms energy: -273.106131
where:
bonds (distance) C4'-P energy: -53.262
bonds (distance) P-C4' energy: -47.523
flat angles C4'-P-C4' energy: -54.900
flat angles P-C4'-P energy: -44.445
tors. eta vs tors. theta energy: -72.976
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: 3, replica: 3
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -859.680191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.680191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.466838 (E_RNA)
where:
Base-Base interactions energy: -608.397
where: short stacking energy: -259.967
Base-Backbone interact. energy: 0.112
local terms energy: -252.182311
where:
bonds (distance) C4'-P energy: -55.278
bonds (distance) P-C4' energy: -35.676
flat angles C4'-P-C4' energy: -47.107
flat angles P-C4'-P energy: -45.206
tors. eta vs tors. theta energy: -68.916
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: 4, replica: 7
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -863.573588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.573588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.257901 (E_RNA)
where:
Base-Base interactions energy: -599.970
where: short stacking energy: -266.430
Base-Backbone interact. energy: -0.280
local terms energy: -264.007538
where:
bonds (distance) C4'-P energy: -44.973
bonds (distance) P-C4' energy: -50.656
flat angles C4'-P-C4' energy: -59.961
flat angles P-C4'-P energy: -32.931
tors. eta vs tors. theta energy: -75.486
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: 1
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -852.608677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.608677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.787111 (E_RNA)
where:
Base-Base interactions energy: -592.042
where: short stacking energy: -225.423
Base-Backbone interact. energy: -1.307
local terms energy: -260.437292
where:
bonds (distance) C4'-P energy: -54.772
bonds (distance) P-C4' energy: -48.392
flat angles C4'-P-C4' energy: -55.925
flat angles P-C4'-P energy: -30.832
tors. eta vs tors. theta energy: -70.516
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: 6, replica: 5
=====================================
Write number: 454
Temperature: 1.150000
Total energy: -814.704879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.704879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.458539 (E_RNA)
where:
Base-Base interactions energy: -587.729
where: short stacking energy: -236.494
Base-Backbone interact. energy: 0.340
local terms energy: -228.070207
where:
bonds (distance) C4'-P energy: -37.470
bonds (distance) P-C4' energy: -42.321
flat angles C4'-P-C4' energy: -52.622
flat angles P-C4'-P energy: -33.722
tors. eta vs tors. theta energy: -61.934
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: 7, replica: 2
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -802.951594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.951594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.724604 (E_RNA)
where:
Base-Base interactions energy: -578.221
where: short stacking energy: -230.870
Base-Backbone interact. energy: -0.924
local terms energy: -224.580267
where:
bonds (distance) C4'-P energy: -35.886
bonds (distance) P-C4' energy: -43.288
flat angles C4'-P-C4' energy: -49.201
flat angles P-C4'-P energy: -29.639
tors. eta vs tors. theta energy: -66.567
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: 8, replica: 8
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -742.375027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.375027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.063079 (E_RNA)
where:
Base-Base interactions energy: -523.468
where: short stacking energy: -228.231
Base-Backbone interact. energy: -0.223
local terms energy: -219.371920
where:
bonds (distance) C4'-P energy: -45.391
bonds (distance) P-C4' energy: -40.862
flat angles C4'-P-C4' energy: -45.173
flat angles P-C4'-P energy: -25.873
tors. eta vs tors. theta energy: -62.074
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: 9, replica: 10
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -730.166215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.166215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.496593 (E_RNA)
where:
Base-Base interactions energy: -534.771
where: short stacking energy: -211.821
Base-Backbone interact. energy: -0.510
local terms energy: -197.216339
where:
bonds (distance) C4'-P energy: -35.559
bonds (distance) P-C4' energy: -27.767
flat angles C4'-P-C4' energy: -48.843
flat angles P-C4'-P energy: -30.120
tors. eta vs tors. theta energy: -54.927
Dist. restrs. and SS energy: 2.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -708.086382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.086382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.069197 (E_RNA)
where:
Base-Base interactions energy: -511.229
where: short stacking energy: -210.363
Base-Backbone interact. energy: -1.185
local terms energy: -198.655295
where:
bonds (distance) C4'-P energy: -36.905
bonds (distance) P-C4' energy: -27.020
flat angles C4'-P-C4' energy: -48.436
flat angles P-C4'-P energy: -29.878
tors. eta vs tors. theta energy: -56.417
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: 1, replica: 6
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -923.186476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.186476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.624489 (E_RNA)
where:
Base-Base interactions energy: -642.493
where: short stacking energy: -268.811
Base-Backbone interact. energy: -0.329
local terms energy: -280.802840
where:
bonds (distance) C4'-P energy: -57.635
bonds (distance) P-C4' energy: -49.963
flat angles C4'-P-C4' energy: -60.254
flat angles P-C4'-P energy: -35.210
tors. eta vs tors. theta energy: -77.741
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: 2, replica: 4
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -900.393255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.393255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.775117 (E_RNA)
where:
Base-Base interactions energy: -634.110
where: short stacking energy: -268.970
Base-Backbone interact. energy: -0.386
local terms energy: -266.280056
where:
bonds (distance) C4'-P energy: -50.884
bonds (distance) P-C4' energy: -45.091
flat angles C4'-P-C4' energy: -53.995
flat angles P-C4'-P energy: -36.500
tors. eta vs tors. theta energy: -79.811
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -863.980750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.980750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.970844 (E_RNA)
where:
Base-Base interactions energy: -605.372
where: short stacking energy: -250.234
Base-Backbone interact. energy: -1.476
local terms energy: -259.122658
where:
bonds (distance) C4'-P energy: -50.160
bonds (distance) P-C4' energy: -56.992
flat angles C4'-P-C4' energy: -55.730
flat angles P-C4'-P energy: -29.013
tors. eta vs tors. theta energy: -67.228
Dist. restrs. and SS energy: 1.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -869.452386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.452386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.931385 (E_RNA)
where:
Base-Base interactions energy: -610.907
where: short stacking energy: -244.469
Base-Backbone interact. energy: -1.899
local terms energy: -257.125790
where:
bonds (distance) C4'-P energy: -49.639
bonds (distance) P-C4' energy: -46.014
flat angles C4'-P-C4' energy: -52.898
flat angles P-C4'-P energy: -37.169
tors. eta vs tors. theta energy: -71.406
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -841.498066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.498066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.232464 (E_RNA)
where:
Base-Base interactions energy: -583.930
where: short stacking energy: -229.690
Base-Backbone interact. energy: -2.052
local terms energy: -256.250684
where:
bonds (distance) C4'-P energy: -46.429
bonds (distance) P-C4' energy: -51.433
flat angles C4'-P-C4' energy: -55.130
flat angles P-C4'-P energy: -32.295
tors. eta vs tors. theta energy: -70.963
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: 6, replica: 2
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -827.939438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.939438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.093606 (E_RNA)
where:
Base-Base interactions energy: -590.463
where: short stacking energy: -240.306
Base-Backbone interact. energy: -0.491
local terms energy: -238.139079
where:
bonds (distance) C4'-P energy: -45.478
bonds (distance) P-C4' energy: -48.057
flat angles C4'-P-C4' energy: -50.961
flat angles P-C4'-P energy: -25.877
tors. eta vs tors. theta energy: -67.766
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: 5
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -783.282208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.282208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.209764 (E_RNA)
where:
Base-Base interactions energy: -562.564
where: short stacking energy: -227.093
Base-Backbone interact. energy: -1.111
local terms energy: -220.534032
where:
bonds (distance) C4'-P energy: -45.073
bonds (distance) P-C4' energy: -36.467
flat angles C4'-P-C4' energy: -45.469
flat angles P-C4'-P energy: -33.952
tors. eta vs tors. theta energy: -59.573
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: 8, replica: 10
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -764.629534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.629534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.297562 (E_RNA)
where:
Base-Base interactions energy: -544.902
where: short stacking energy: -212.538
Base-Backbone interact. energy: -0.806
local terms energy: -220.589436
where:
bonds (distance) C4'-P energy: -29.729
bonds (distance) P-C4' energy: -45.957
flat angles C4'-P-C4' energy: -52.005
flat angles P-C4'-P energy: -34.442
tors. eta vs tors. theta energy: -58.456
Dist. restrs. and SS energy: 1.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -725.824141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.824141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.518416 (E_RNA)
where:
Base-Base interactions energy: -520.526
where: short stacking energy: -195.476
Base-Backbone interact. energy: -0.568
local terms energy: -205.424634
where:
bonds (distance) C4'-P energy: -39.586
bonds (distance) P-C4' energy: -42.909
flat angles C4'-P-C4' energy: -49.586
flat angles P-C4'-P energy: -25.229
tors. eta vs tors. theta energy: -48.115
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: 10, replica: 9
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -641.900904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.900904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.001863 (E_RNA)
where:
Base-Base interactions energy: -442.577
where: short stacking energy: -163.370
Base-Backbone interact. energy: 0.775
local terms energy: -207.199506
where:
bonds (distance) C4'-P energy: -46.253
bonds (distance) P-C4' energy: -43.618
flat angles C4'-P-C4' energy: -46.657
flat angles P-C4'-P energy: -27.440
tors. eta vs tors. theta energy: -43.231
Dist. restrs. and SS energy: 7.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -935.644260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.644260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.015853 (E_RNA)
where:
Base-Base interactions energy: -643.196
where: short stacking energy: -277.911
Base-Backbone interact. energy: -0.605
local terms energy: -292.215175
where:
bonds (distance) C4'-P energy: -45.225
bonds (distance) P-C4' energy: -64.818
flat angles C4'-P-C4' energy: -56.918
flat angles P-C4'-P energy: -41.679
tors. eta vs tors. theta energy: -83.575
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 456
Temperature: 0.950000
Total energy: -915.382777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.382777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.898731 (E_RNA)
where:
Base-Base interactions energy: -635.769
where: short stacking energy: -259.080
Base-Backbone interact. energy: -0.193
local terms energy: -279.936961
where:
bonds (distance) C4'-P energy: -43.594
bonds (distance) P-C4' energy: -57.287
flat angles C4'-P-C4' energy: -56.527
flat angles P-C4'-P energy: -44.965
tors. eta vs tors. theta energy: -77.564
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: 3
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -853.657164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.657164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.215584 (E_RNA)
where:
Base-Base interactions energy: -602.578
where: short stacking energy: -242.809
Base-Backbone interact. energy: -1.047
local terms energy: -250.590428
where:
bonds (distance) C4'-P energy: -51.167
bonds (distance) P-C4' energy: -47.447
flat angles C4'-P-C4' energy: -45.483
flat angles P-C4'-P energy: -35.761
tors. eta vs tors. theta energy: -70.732
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -870.311051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.311051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.960667 (E_RNA)
where:
Base-Base interactions energy: -599.900
where: short stacking energy: -257.969
Base-Backbone interact. energy: -0.278
local terms energy: -271.783175
where:
bonds (distance) C4'-P energy: -51.822
bonds (distance) P-C4' energy: -46.397
flat angles C4'-P-C4' energy: -58.123
flat angles P-C4'-P energy: -38.154
tors. eta vs tors. theta energy: -77.288
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: 5, replica: 2
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -831.832208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.832208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.178018 (E_RNA)
where:
Base-Base interactions energy: -575.125
where: short stacking energy: -245.052
Base-Backbone interact. energy: -0.170
local terms energy: -261.882371
where:
bonds (distance) C4'-P energy: -54.342
bonds (distance) P-C4' energy: -50.437
flat angles C4'-P-C4' energy: -51.592
flat angles P-C4'-P energy: -32.576
tors. eta vs tors. theta energy: -72.936
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: 6, replica: 1
=====================================
Write number: 456
Temperature: 1.150000
Total energy: -807.879018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.879018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.824240 (E_RNA)
where:
Base-Base interactions energy: -565.474
where: short stacking energy: -225.931
Base-Backbone interact. energy: -0.901
local terms energy: -245.450184
where:
bonds (distance) C4'-P energy: -43.889
bonds (distance) P-C4' energy: -45.545
flat angles C4'-P-C4' energy: -48.755
flat angles P-C4'-P energy: -37.259
tors. eta vs tors. theta energy: -70.003
Dist. restrs. and SS energy: 3.945 (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: 5
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -772.026569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.026569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.785252 (E_RNA)
where:
Base-Base interactions energy: -544.545
where: short stacking energy: -233.922
Base-Backbone interact. energy: -0.695
local terms energy: -227.545757
where:
bonds (distance) C4'-P energy: -42.715
bonds (distance) P-C4' energy: -40.982
flat angles C4'-P-C4' energy: -47.874
flat angles P-C4'-P energy: -28.582
tors. eta vs tors. theta energy: -67.394
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: 10
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -772.557633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.557633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.196137 (E_RNA)
where:
Base-Base interactions energy: -545.955
where: short stacking energy: -219.657
Base-Backbone interact. energy: 2.035
local terms energy: -230.276203
where:
bonds (distance) C4'-P energy: -46.505
bonds (distance) P-C4' energy: -39.425
flat angles C4'-P-C4' energy: -54.101
flat angles P-C4'-P energy: -31.467
tors. eta vs tors. theta energy: -58.779
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: 9, replica: 8
=====================================
Write number: 456
Temperature: 1.300000
Total energy: -760.243327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.243327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.937792 (E_RNA)
where:
Base-Base interactions energy: -547.741
where: short stacking energy: -207.282
Base-Backbone interact. energy: -0.819
local terms energy: -214.377999
where:
bonds (distance) C4'-P energy: -34.570
bonds (distance) P-C4' energy: -40.166
flat angles C4'-P-C4' energy: -48.170
flat angles P-C4'-P energy: -34.255
tors. eta vs tors. theta energy: -57.217
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: 10, replica: 9
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -638.992553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.992553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.367015 (E_RNA)
where:
Base-Base interactions energy: -458.163
where: short stacking energy: -169.581
Base-Backbone interact. energy: -1.740
local terms energy: -182.464081
where:
bonds (distance) C4'-P energy: -40.345
bonds (distance) P-C4' energy: -45.028
flat angles C4'-P-C4' energy: -36.776
flat angles P-C4'-P energy: -18.724
tors. eta vs tors. theta energy: -41.592
Dist. restrs. and SS energy: 3.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -939.536881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.536881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.540104 (E_RNA)
where:
Base-Base interactions energy: -656.934
where: short stacking energy: -276.923
Base-Backbone interact. energy: 1.463
local terms energy: -285.068466
where:
bonds (distance) C4'-P energy: -54.912
bonds (distance) P-C4' energy: -52.837
flat angles C4'-P-C4' energy: -55.528
flat angles P-C4'-P energy: -40.733
tors. eta vs tors. theta energy: -81.057
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: 2, replica: 3
=====================================
Write number: 457
Temperature: 0.950000
Total energy: -861.529070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.529070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.827693 (E_RNA)
where:
Base-Base interactions energy: -596.768
where: short stacking energy: -257.137
Base-Backbone interact. energy: -1.201
local terms energy: -263.858443
where:
bonds (distance) C4'-P energy: -57.200
bonds (distance) P-C4' energy: -49.046
flat angles C4'-P-C4' energy: -51.557
flat angles P-C4'-P energy: -32.919
tors. eta vs tors. theta energy: -73.136
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -884.691570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.691570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.518381 (E_RNA)
where:
Base-Base interactions energy: -609.607
where: short stacking energy: -258.732
Base-Backbone interact. energy: 0.113
local terms energy: -276.025021
where:
bonds (distance) C4'-P energy: -46.172
bonds (distance) P-C4' energy: -50.013
flat angles C4'-P-C4' energy: -59.807
flat angles P-C4'-P energy: -43.117
tors. eta vs tors. theta energy: -76.917
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: 4, replica: 2
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -884.673510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.673510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.044485 (E_RNA)
where:
Base-Base interactions energy: -627.581
where: short stacking energy: -262.810
Base-Backbone interact. energy: -1.115
local terms energy: -256.348915
where:
bonds (distance) C4'-P energy: -47.333
bonds (distance) P-C4' energy: -31.454
flat angles C4'-P-C4' energy: -56.920
flat angles P-C4'-P energy: -40.355
tors. eta vs tors. theta energy: -80.287
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 457
Temperature: 1.100000
Total energy: -837.891271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.891271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.096327 (E_RNA)
where:
Base-Base interactions energy: -588.997
where: short stacking energy: -242.510
Base-Backbone interact. energy: 2.358
local terms energy: -253.456672
where:
bonds (distance) C4'-P energy: -47.356
bonds (distance) P-C4' energy: -47.025
flat angles C4'-P-C4' energy: -61.375
flat angles P-C4'-P energy: -29.981
tors. eta vs tors. theta energy: -67.720
Dist. restrs. and SS energy: 2.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -779.964575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.964575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.821979 (E_RNA)
where:
Base-Base interactions energy: -555.263
where: short stacking energy: -234.762
Base-Backbone interact. energy: -0.050
local terms energy: -225.508887
where:
bonds (distance) C4'-P energy: -45.482
bonds (distance) P-C4' energy: -46.160
flat angles C4'-P-C4' energy: -43.762
flat angles P-C4'-P energy: -29.573
tors. eta vs tors. theta energy: -60.532
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: 7, replica: 1
=====================================
Write number: 457
Temperature: 1.200000
Total energy: -806.189693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.189693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.339815 (E_RNA)
where:
Base-Base interactions energy: -562.353
where: short stacking energy: -222.877
Base-Backbone interact. energy: -0.511
local terms energy: -244.475627
where:
bonds (distance) C4'-P energy: -34.157
bonds (distance) P-C4' energy: -43.550
flat angles C4'-P-C4' energy: -57.446
flat angles P-C4'-P energy: -42.449
tors. eta vs tors. theta energy: -66.874
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: 8, replica: 8
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -761.598735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.598735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.763738 (E_RNA)
where:
Base-Base interactions energy: -532.344
where: short stacking energy: -208.752
Base-Backbone interact. energy: -0.779
local terms energy: -228.641069
where:
bonds (distance) C4'-P energy: -38.045
bonds (distance) P-C4' energy: -37.394
flat angles C4'-P-C4' energy: -52.628
flat angles P-C4'-P energy: -40.096
tors. eta vs tors. theta energy: -60.478
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 457
Temperature: 1.300000
Total energy: -727.346831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.346831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.710046 (E_RNA)
where:
Base-Base interactions energy: -520.106
where: short stacking energy: -211.853
Base-Backbone interact. energy: -1.592
local terms energy: -211.011686
where:
bonds (distance) C4'-P energy: -32.433
bonds (distance) P-C4' energy: -46.543
flat angles C4'-P-C4' energy: -48.649
flat angles P-C4'-P energy: -32.313
tors. eta vs tors. theta energy: -51.074
Dist. restrs. and SS energy: 5.363 (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: 9
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -681.543102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.543102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.015168 (E_RNA)
where:
Base-Base interactions energy: -488.039
where: short stacking energy: -176.460
Base-Backbone interact. energy: -0.926
local terms energy: -197.050347
where:
bonds (distance) C4'-P energy: -42.162
bonds (distance) P-C4' energy: -41.053
flat angles C4'-P-C4' energy: -40.931
flat angles P-C4'-P energy: -24.332
tors. eta vs tors. theta energy: -48.573
Dist. restrs. and SS energy: 4.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -920.831142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.831142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.193821 (E_RNA)
where:
Base-Base interactions energy: -654.764
where: short stacking energy: -288.986
Base-Backbone interact. energy: -1.332
local terms energy: -265.098553
where:
bonds (distance) C4'-P energy: -42.219
bonds (distance) P-C4' energy: -53.161
flat angles C4'-P-C4' energy: -57.108
flat angles P-C4'-P energy: -38.226
tors. eta vs tors. theta energy: -74.384
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -866.491138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.491138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.959229 (E_RNA)
where:
Base-Base interactions energy: -622.836
where: short stacking energy: -253.463
Base-Backbone interact. energy: -1.306
local terms energy: -243.816303
where:
bonds (distance) C4'-P energy: -44.064
bonds (distance) P-C4' energy: -44.003
flat angles C4'-P-C4' energy: -49.745
flat angles P-C4'-P energy: -41.777
tors. eta vs tors. theta energy: -64.227
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: 3, replica: 4
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -877.764752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.764752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.324613 (E_RNA)
where:
Base-Base interactions energy: -605.181
where: short stacking energy: -250.163
Base-Backbone interact. energy: -0.150
local terms energy: -272.993827
where:
bonds (distance) C4'-P energy: -50.361
bonds (distance) P-C4' energy: -47.855
flat angles C4'-P-C4' energy: -58.067
flat angles P-C4'-P energy: -43.185
tors. eta vs tors. theta energy: -73.527
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: 2
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -867.793841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.793841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.230974 (E_RNA)
where:
Base-Base interactions energy: -611.917
where: short stacking energy: -251.641
Base-Backbone interact. energy: -0.960
local terms energy: -255.353233
where:
bonds (distance) C4'-P energy: -52.549
bonds (distance) P-C4' energy: -44.653
flat angles C4'-P-C4' energy: -46.473
flat angles P-C4'-P energy: -38.596
tors. eta vs tors. theta energy: -73.082
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -811.597994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.597994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.230025 (E_RNA)
where:
Base-Base interactions energy: -568.838
where: short stacking energy: -224.946
Base-Backbone interact. energy: -0.707
local terms energy: -242.685216
where:
bonds (distance) C4'-P energy: -47.519
bonds (distance) P-C4' energy: -49.468
flat angles C4'-P-C4' energy: -55.813
flat angles P-C4'-P energy: -34.462
tors. eta vs tors. theta energy: -55.422
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: 6, replica: 7
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -810.776747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.776747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.521154 (E_RNA)
where:
Base-Base interactions energy: -560.787
where: short stacking energy: -245.701
Base-Backbone interact. energy: -0.685
local terms energy: -252.049275
where:
bonds (distance) C4'-P energy: -47.382
bonds (distance) P-C4' energy: -48.620
flat angles C4'-P-C4' energy: -50.484
flat angles P-C4'-P energy: -38.227
tors. eta vs tors. theta energy: -67.337
Dist. restrs. and SS energy: 2.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -774.782877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.782877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.831114 (E_RNA)
where:
Base-Base interactions energy: -545.882
where: short stacking energy: -223.686
Base-Backbone interact. energy: -1.482
local terms energy: -227.467300
where:
bonds (distance) C4'-P energy: -41.911
bonds (distance) P-C4' energy: -38.587
flat angles C4'-P-C4' energy: -50.046
flat angles P-C4'-P energy: -35.399
tors. eta vs tors. theta energy: -61.524
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -792.398272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.398272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.051738 (E_RNA)
where:
Base-Base interactions energy: -565.714
where: short stacking energy: -235.954
Base-Backbone interact. energy: -0.907
local terms energy: -226.430574
where:
bonds (distance) C4'-P energy: -41.133
bonds (distance) P-C4' energy: -36.418
flat angles C4'-P-C4' energy: -51.993
flat angles P-C4'-P energy: -34.161
tors. eta vs tors. theta energy: -62.726
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: 9, replica: 9
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -714.472011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.472011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.967772 (E_RNA)
where:
Base-Base interactions energy: -519.927
where: short stacking energy: -200.224
Base-Backbone interact. energy: -0.800
local terms energy: -195.240889
where:
bonds (distance) C4'-P energy: -33.985
bonds (distance) P-C4' energy: -39.794
flat angles C4'-P-C4' energy: -43.807
flat angles P-C4'-P energy: -26.116
tors. eta vs tors. theta energy: -51.539
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: 10, replica: 10
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -710.501467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.501467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.643557 (E_RNA)
where:
Base-Base interactions energy: -499.526
where: short stacking energy: -188.940
Base-Backbone interact. energy: 0.376
local terms energy: -213.493348
where:
bonds (distance) C4'-P energy: -43.512
bonds (distance) P-C4' energy: -39.241
flat angles C4'-P-C4' energy: -48.535
flat angles P-C4'-P energy: -30.330
tors. eta vs tors. theta energy: -51.875
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: 1, replica: 6
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -927.590226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.590226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.563292 (E_RNA)
where:
Base-Base interactions energy: -648.397
where: short stacking energy: -267.857
Base-Backbone interact. energy: -0.178
local terms energy: -279.989071
where:
bonds (distance) C4'-P energy: -51.352
bonds (distance) P-C4' energy: -51.265
flat angles C4'-P-C4' energy: -59.693
flat angles P-C4'-P energy: -43.507
tors. eta vs tors. theta energy: -74.171
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: 2, replica: 4
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -909.664413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.664413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.438451 (E_RNA)
where:
Base-Base interactions energy: -638.325
where: short stacking energy: -250.673
Base-Backbone interact. energy: 1.296
local terms energy: -273.409563
where:
bonds (distance) C4'-P energy: -49.448
bonds (distance) P-C4' energy: -53.447
flat angles C4'-P-C4' energy: -57.759
flat angles P-C4'-P energy: -43.704
tors. eta vs tors. theta energy: -69.051
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -854.181432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.181432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.625043 (E_RNA)
where:
Base-Base interactions energy: -617.957
where: short stacking energy: -251.608
Base-Backbone interact. energy: -0.645
local terms energy: -237.023317
where:
bonds (distance) C4'-P energy: -45.351
bonds (distance) P-C4' energy: -48.271
flat angles C4'-P-C4' energy: -41.925
flat angles P-C4'-P energy: -39.691
tors. eta vs tors. theta energy: -61.785
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: 4, replica: 2
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -868.294172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.294172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.872590 (E_RNA)
where:
Base-Base interactions energy: -616.007
where: short stacking energy: -264.072
Base-Backbone interact. energy: -0.307
local terms energy: -252.559356
where:
bonds (distance) C4'-P energy: -54.637
bonds (distance) P-C4' energy: -47.693
flat angles C4'-P-C4' energy: -53.837
flat angles P-C4'-P energy: -26.781
tors. eta vs tors. theta energy: -69.611
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: 5
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -807.325104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.325104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.025071 (E_RNA)
where:
Base-Base interactions energy: -555.673
where: short stacking energy: -234.657
Base-Backbone interact. energy: -1.134
local terms energy: -251.217824
where:
bonds (distance) C4'-P energy: -47.948
bonds (distance) P-C4' energy: -46.948
flat angles C4'-P-C4' energy: -57.374
flat angles P-C4'-P energy: -37.003
tors. eta vs tors. theta energy: -61.945
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: 6, replica: 7
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -840.452508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.452508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.917412 (E_RNA)
where:
Base-Base interactions energy: -576.256
where: short stacking energy: -235.799
Base-Backbone interact. energy: -1.562
local terms energy: -265.098908
where:
bonds (distance) C4'-P energy: -55.431
bonds (distance) P-C4' energy: -52.656
flat angles C4'-P-C4' energy: -54.298
flat angles P-C4'-P energy: -34.864
tors. eta vs tors. theta energy: -67.850
Dist. restrs. and SS energy: 2.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -760.668136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.668136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.450453 (E_RNA)
where:
Base-Base interactions energy: -528.398
where: short stacking energy: -204.823
Base-Backbone interact. energy: 0.025
local terms energy: -233.077162
where:
bonds (distance) C4'-P energy: -48.167
bonds (distance) P-C4' energy: -51.694
flat angles C4'-P-C4' energy: -40.303
flat angles P-C4'-P energy: -35.129
tors. eta vs tors. theta energy: -57.785
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -761.132332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.132332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.277338 (E_RNA)
where:
Base-Base interactions energy: -548.855
where: short stacking energy: -215.854
Base-Backbone interact. energy: 3.116
local terms energy: -219.538333
where:
bonds (distance) C4'-P energy: -52.355
bonds (distance) P-C4' energy: -36.450
flat angles C4'-P-C4' energy: -49.044
flat angles P-C4'-P energy: -28.595
tors. eta vs tors. theta energy: -53.095
Dist. restrs. and SS energy: 4.145 (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: 9
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -716.298032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.298032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.863165 (E_RNA)
where:
Base-Base interactions energy: -501.950
where: short stacking energy: -211.564
Base-Backbone interact. energy: -1.010
local terms energy: -213.902760
where:
bonds (distance) C4'-P energy: -29.122
bonds (distance) P-C4' energy: -42.558
flat angles C4'-P-C4' energy: -45.596
flat angles P-C4'-P energy: -36.751
tors. eta vs tors. theta energy: -59.877
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: 10, replica: 10
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -722.186525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.186525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.725396 (E_RNA)
where:
Base-Base interactions energy: -500.196
where: short stacking energy: -200.326
Base-Backbone interact. energy: -1.006
local terms energy: -227.524280
where:
bonds (distance) C4'-P energy: -39.139
bonds (distance) P-C4' energy: -46.530
flat angles C4'-P-C4' energy: -46.218
flat angles P-C4'-P energy: -35.218
tors. eta vs tors. theta energy: -60.419
Dist. restrs. and SS energy: 6.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -909.214271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.214271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.518351 (E_RNA)
where:
Base-Base interactions energy: -630.273
where: short stacking energy: -263.095
Base-Backbone interact. energy: -0.264
local terms energy: -278.981906
where:
bonds (distance) C4'-P energy: -49.701
bonds (distance) P-C4' energy: -54.318
flat angles C4'-P-C4' energy: -52.108
flat angles P-C4'-P energy: -42.712
tors. eta vs tors. theta energy: -80.142
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -902.833035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.833035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.450185 (E_RNA)
where:
Base-Base interactions energy: -627.367
where: short stacking energy: -267.836
Base-Backbone interact. energy: -0.806
local terms energy: -275.277266
where:
bonds (distance) C4'-P energy: -50.737
bonds (distance) P-C4' energy: -51.604
flat angles C4'-P-C4' energy: -56.675
flat angles P-C4'-P energy: -41.235
tors. eta vs tors. theta energy: -75.026
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: 2
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -898.358533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.358533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.826412 (E_RNA)
where:
Base-Base interactions energy: -638.219
where: short stacking energy: -253.506
Base-Backbone interact. energy: 1.668
local terms energy: -262.275767
where:
bonds (distance) C4'-P energy: -51.844
bonds (distance) P-C4' energy: -50.918
flat angles C4'-P-C4' energy: -52.581
flat angles P-C4'-P energy: -33.861
tors. eta vs tors. theta energy: -73.072
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: 4, replica: 3
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -830.742370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.742370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.268479 (E_RNA)
where:
Base-Base interactions energy: -565.212
where: short stacking energy: -254.758
Base-Backbone interact. energy: -0.710
local terms energy: -266.346531
where:
bonds (distance) C4'-P energy: -53.749
bonds (distance) P-C4' energy: -47.656
flat angles C4'-P-C4' energy: -55.520
flat angles P-C4'-P energy: -38.192
tors. eta vs tors. theta energy: -71.229
Dist. restrs. and SS energy: 1.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -860.191434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.191434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.873519 (E_RNA)
where:
Base-Base interactions energy: -603.607
where: short stacking energy: -247.329
Base-Backbone interact. energy: -0.819
local terms energy: -258.448014
where:
bonds (distance) C4'-P energy: -41.120
bonds (distance) P-C4' energy: -45.869
flat angles C4'-P-C4' energy: -54.532
flat angles P-C4'-P energy: -40.320
tors. eta vs tors. theta energy: -76.607
Dist. restrs. and SS energy: 2.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -770.619132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.619132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.039348 (E_RNA)
where:
Base-Base interactions energy: -547.727
where: short stacking energy: -210.422
Base-Backbone interact. energy: -0.604
local terms energy: -223.708099
where:
bonds (distance) C4'-P energy: -47.854
bonds (distance) P-C4' energy: -45.503
flat angles C4'-P-C4' energy: -38.783
flat angles P-C4'-P energy: -33.422
tors. eta vs tors. theta energy: -58.146
Dist. restrs. and SS energy: 1.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -753.475281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.475281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.963111 (E_RNA)
where:
Base-Base interactions energy: -551.866
where: short stacking energy: -212.982
Base-Backbone interact. energy: -2.939
local terms energy: -203.158231
where:
bonds (distance) C4'-P energy: -41.140
bonds (distance) P-C4' energy: -41.348
flat angles C4'-P-C4' energy: -44.918
flat angles P-C4'-P energy: -30.784
tors. eta vs tors. theta energy: -44.969
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: 8, replica: 8
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -753.842240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.842240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.436167 (E_RNA)
where:
Base-Base interactions energy: -515.454
where: short stacking energy: -204.551
Base-Backbone interact. energy: 0.555
local terms energy: -239.537520
where:
bonds (distance) C4'-P energy: -48.004
bonds (distance) P-C4' energy: -49.309
flat angles C4'-P-C4' energy: -49.166
flat angles P-C4'-P energy: -44.214
tors. eta vs tors. theta energy: -48.844
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: 9, replica: 10
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -734.732239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.732239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.255688 (E_RNA)
where:
Base-Base interactions energy: -542.455
where: short stacking energy: -214.072
Base-Backbone interact. energy: -1.373
local terms energy: -193.427077
where:
bonds (distance) C4'-P energy: -31.338
bonds (distance) P-C4' energy: -39.239
flat angles C4'-P-C4' energy: -40.109
flat angles P-C4'-P energy: -26.974
tors. eta vs tors. theta energy: -55.768
Dist. restrs. and SS energy: 2.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -698.358880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.358880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.949923 (E_RNA)
where:
Base-Base interactions energy: -489.914
where: short stacking energy: -192.746
Base-Backbone interact. energy: -0.500
local terms energy: -209.536354
where:
bonds (distance) C4'-P energy: -44.469
bonds (distance) P-C4' energy: -26.416
flat angles C4'-P-C4' energy: -52.759
flat angles P-C4'-P energy: -35.008
tors. eta vs tors. theta energy: -50.885
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: 1, replica: 6
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -922.239339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.239339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.577548 (E_RNA)
where:
Base-Base interactions energy: -630.673
where: short stacking energy: -271.958
Base-Backbone interact. energy: 1.674
local terms energy: -293.577941
where:
bonds (distance) C4'-P energy: -54.342
bonds (distance) P-C4' energy: -58.405
flat angles C4'-P-C4' energy: -55.742
flat angles P-C4'-P energy: -41.363
tors. eta vs tors. theta energy: -83.727
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: 2
=====================================
Write number: 461
Temperature: 0.950000
Total energy: -915.792228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.792228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.360437 (E_RNA)
where:
Base-Base interactions energy: -643.961
where: short stacking energy: -256.107
Base-Backbone interact. energy: -1.204
local terms energy: -271.195116
where:
bonds (distance) C4'-P energy: -52.611
bonds (distance) P-C4' energy: -50.502
flat angles C4'-P-C4' energy: -60.107
flat angles P-C4'-P energy: -34.843
tors. eta vs tors. theta energy: -73.132
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: 3, replica: 4
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -889.239098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.239098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.573123 (E_RNA)
where:
Base-Base interactions energy: -626.684
where: short stacking energy: -251.830
Base-Backbone interact. energy: 0.359
local terms energy: -265.248180
where:
bonds (distance) C4'-P energy: -56.109
bonds (distance) P-C4' energy: -52.785
flat angles C4'-P-C4' energy: -56.544
flat angles P-C4'-P energy: -28.060
tors. eta vs tors. theta energy: -71.751
Dist. restrs. and SS energy: 2.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -867.998419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.998419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.933923 (E_RNA)
where:
Base-Base interactions energy: -605.862
where: short stacking energy: -249.661
Base-Backbone interact. energy: -0.908
local terms energy: -263.164053
where:
bonds (distance) C4'-P energy: -52.720
bonds (distance) P-C4' energy: -48.823
flat angles C4'-P-C4' energy: -49.474
flat angles P-C4'-P energy: -34.058
tors. eta vs tors. theta energy: -78.089
Dist. restrs. and SS energy: 1.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -827.534158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.534158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.492938 (E_RNA)
where:
Base-Base interactions energy: -578.425
where: short stacking energy: -253.333
Base-Backbone interact. energy: -0.252
local terms energy: -249.815623
where:
bonds (distance) C4'-P energy: -43.707
bonds (distance) P-C4' energy: -42.189
flat angles C4'-P-C4' energy: -53.640
flat angles P-C4'-P energy: -39.216
tors. eta vs tors. theta energy: -71.063
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: 1
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -798.679105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.679105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.406202 (E_RNA)
where:
Base-Base interactions energy: -557.389
where: short stacking energy: -239.689
Base-Backbone interact. energy: -0.829
local terms energy: -245.188099
where:
bonds (distance) C4'-P energy: -40.726
bonds (distance) P-C4' energy: -52.749
flat angles C4'-P-C4' energy: -49.527
flat angles P-C4'-P energy: -28.490
tors. eta vs tors. theta energy: -73.696
Dist. restrs. and SS energy: 4.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -752.773052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.773052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.423730 (E_RNA)
where:
Base-Base interactions energy: -530.397
where: short stacking energy: -203.174
Base-Backbone interact. energy: 0.748
local terms energy: -223.774665
where:
bonds (distance) C4'-P energy: -43.462
bonds (distance) P-C4' energy: -49.539
flat angles C4'-P-C4' energy: -44.600
flat angles P-C4'-P energy: -34.656
tors. eta vs tors. theta energy: -51.518
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: 8, replica: 10
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -779.088178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.088178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.637097 (E_RNA)
where:
Base-Base interactions energy: -567.151
where: short stacking energy: -210.540
Base-Backbone interact. energy: -1.016
local terms energy: -216.470090
where:
bonds (distance) C4'-P energy: -39.635
bonds (distance) P-C4' energy: -42.731
flat angles C4'-P-C4' energy: -45.026
flat angles P-C4'-P energy: -29.680
tors. eta vs tors. theta energy: -59.398
Dist. restrs. and SS energy: 5.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -753.208419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.208419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.233826 (E_RNA)
where:
Base-Base interactions energy: -551.317
where: short stacking energy: -199.143
Base-Backbone interact. energy: -1.248
local terms energy: -201.669320
where:
bonds (distance) C4'-P energy: -44.584
bonds (distance) P-C4' energy: -36.432
flat angles C4'-P-C4' energy: -38.658
flat angles P-C4'-P energy: -33.667
tors. eta vs tors. theta energy: -48.327
Dist. restrs. and SS energy: 1.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -679.584423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.584423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.022339 (E_RNA)
where:
Base-Base interactions energy: -471.592
where: short stacking energy: -173.116
Base-Backbone interact. energy: -0.499
local terms energy: -213.931754
where:
bonds (distance) C4'-P energy: -52.621
bonds (distance) P-C4' energy: -41.768
flat angles C4'-P-C4' energy: -43.860
flat angles P-C4'-P energy: -29.802
tors. eta vs tors. theta energy: -45.881
Dist. restrs. and SS energy: 6.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -902.566451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.566451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.882531 (E_RNA)
where:
Base-Base interactions energy: -623.882
where: short stacking energy: -262.321
Base-Backbone interact. energy: -0.587
local terms energy: -278.413771
where:
bonds (distance) C4'-P energy: -49.042
bonds (distance) P-C4' energy: -50.397
flat angles C4'-P-C4' energy: -58.931
flat angles P-C4'-P energy: -47.013
tors. eta vs tors. theta energy: -73.031
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 462
Temperature: 0.950000
Total energy: -908.200730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.200730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.778309 (E_RNA)
where:
Base-Base interactions energy: -619.872
where: short stacking energy: -256.742
Base-Backbone interact. energy: -0.623
local terms energy: -288.283685
where:
bonds (distance) C4'-P energy: -52.914
bonds (distance) P-C4' energy: -53.848
flat angles C4'-P-C4' energy: -62.164
flat angles P-C4'-P energy: -41.696
tors. eta vs tors. theta energy: -77.662
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: 3, replica: 4
=====================================
Write number: 462
Temperature: 1.000000
Total energy: -894.921337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.921337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.087436 (E_RNA)
where:
Base-Base interactions energy: -626.489
where: short stacking energy: -247.276
Base-Backbone interact. energy: 1.917
local terms energy: -271.514837
where:
bonds (distance) C4'-P energy: -52.098
bonds (distance) P-C4' energy: -52.629
flat angles C4'-P-C4' energy: -54.911
flat angles P-C4'-P energy: -39.976
tors. eta vs tors. theta energy: -71.901
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: 4, replica: 7
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -857.794556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.794556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.381431 (E_RNA)
where:
Base-Base interactions energy: -626.091
where: short stacking energy: -259.244
Base-Backbone interact. energy: -0.209
local terms energy: -233.080680
where:
bonds (distance) C4'-P energy: -41.515
bonds (distance) P-C4' energy: -44.846
flat angles C4'-P-C4' energy: -48.148
flat angles P-C4'-P energy: -28.628
tors. eta vs tors. theta energy: -69.943
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: 5, replica: 3
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -836.786819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.786819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.894491 (E_RNA)
where:
Base-Base interactions energy: -589.010
where: short stacking energy: -236.296
Base-Backbone interact. energy: -0.846
local terms energy: -248.038341
where:
bonds (distance) C4'-P energy: -48.772
bonds (distance) P-C4' energy: -53.960
flat angles C4'-P-C4' energy: -56.409
flat angles P-C4'-P energy: -20.846
tors. eta vs tors. theta energy: -68.052
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: 6, replica: 1
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -797.824320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.824320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.849569 (E_RNA)
where:
Base-Base interactions energy: -550.474
where: short stacking energy: -229.399
Base-Backbone interact. energy: -1.905
local terms energy: -246.471061
where:
bonds (distance) C4'-P energy: -51.571
bonds (distance) P-C4' energy: -46.395
flat angles C4'-P-C4' energy: -46.092
flat angles P-C4'-P energy: -39.693
tors. eta vs tors. theta energy: -62.720
Dist. restrs. and SS energy: 1.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -792.904126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.904126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.535134 (E_RNA)
where:
Base-Base interactions energy: -561.691
where: short stacking energy: -210.021
Base-Backbone interact. energy: -0.212
local terms energy: -233.632639
where:
bonds (distance) C4'-P energy: -42.280
bonds (distance) P-C4' energy: -43.036
flat angles C4'-P-C4' energy: -53.993
flat angles P-C4'-P energy: -35.389
tors. eta vs tors. theta energy: -58.934
Dist. restrs. and SS energy: 2.631 (S_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: 462
Temperature: 1.250000
Total energy: -735.629202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.629202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.050399 (E_RNA)
where:
Base-Base interactions energy: -525.281
where: short stacking energy: -213.333
Base-Backbone interact. energy: -0.541
local terms energy: -210.228470
where:
bonds (distance) C4'-P energy: -37.820
bonds (distance) P-C4' energy: -35.807
flat angles C4'-P-C4' energy: -47.147
flat angles P-C4'-P energy: -25.930
tors. eta vs tors. theta energy: -63.524
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: 9, replica: 8
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -720.955968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.955968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.431568 (E_RNA)
where:
Base-Base interactions energy: -517.847
where: short stacking energy: -198.331
Base-Backbone interact. energy: -0.839
local terms energy: -204.744688
where:
bonds (distance) C4'-P energy: -51.690
bonds (distance) P-C4' energy: -15.029
flat angles C4'-P-C4' energy: -44.528
flat angles P-C4'-P energy: -36.590
tors. eta vs tors. theta energy: -56.908
Dist. restrs. and SS energy: 2.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -712.856992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.856992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.362857 (E_RNA)
where:
Base-Base interactions energy: -504.188
where: short stacking energy: -187.432
Base-Backbone interact. energy: 2.333
local terms energy: -212.508076
where:
bonds (distance) C4'-P energy: -35.551
bonds (distance) P-C4' energy: -42.652
flat angles C4'-P-C4' energy: -47.201
flat angles P-C4'-P energy: -35.289
tors. eta vs tors. theta energy: -51.816
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: 1, replica: 2
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -929.393933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.393933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.846492 (E_RNA)
where:
Base-Base interactions energy: -655.731
where: short stacking energy: -272.516
Base-Backbone interact. energy: -0.334
local terms energy: -273.781467
where:
bonds (distance) C4'-P energy: -47.614
bonds (distance) P-C4' energy: -47.833
flat angles C4'-P-C4' energy: -59.088
flat angles P-C4'-P energy: -38.027
tors. eta vs tors. theta energy: -81.221
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 463
Temperature: 0.950000
Total energy: -917.115372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.115372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.884921 (E_RNA)
where:
Base-Base interactions energy: -654.749
where: short stacking energy: -264.755
Base-Backbone interact. energy: -0.832
local terms energy: -262.303934
where:
bonds (distance) C4'-P energy: -43.088
bonds (distance) P-C4' energy: -49.698
flat angles C4'-P-C4' energy: -53.847
flat angles P-C4'-P energy: -41.075
tors. eta vs tors. theta energy: -74.596
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: 3, replica: 6
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -898.452771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.452771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.915139 (E_RNA)
where:
Base-Base interactions energy: -634.463
where: short stacking energy: -259.422
Base-Backbone interact. energy: -1.372
local terms energy: -263.080060
where:
bonds (distance) C4'-P energy: -54.535
bonds (distance) P-C4' energy: -42.199
flat angles C4'-P-C4' energy: -50.903
flat angles P-C4'-P energy: -39.912
tors. eta vs tors. theta energy: -75.530
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: 4, replica: 7
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -862.025953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.025953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.679313 (E_RNA)
where:
Base-Base interactions energy: -615.800
where: short stacking energy: -244.493
Base-Backbone interact. energy: -0.288
local terms energy: -247.591853
where:
bonds (distance) C4'-P energy: -48.071
bonds (distance) P-C4' energy: -44.065
flat angles C4'-P-C4' energy: -56.399
flat angles P-C4'-P energy: -30.264
tors. eta vs tors. theta energy: -68.793
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: 5, replica: 3
=====================================
Write number: 463
Temperature: 1.100000
Total energy: -823.103436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.103436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.445599 (E_RNA)
where:
Base-Base interactions energy: -573.872
where: short stacking energy: -243.312
Base-Backbone interact. energy: -1.112
local terms energy: -250.460972
where:
bonds (distance) C4'-P energy: -42.710
bonds (distance) P-C4' energy: -45.976
flat angles C4'-P-C4' energy: -54.064
flat angles P-C4'-P energy: -37.669
tors. eta vs tors. theta energy: -70.042
Dist. restrs. and SS energy: 2.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -790.250386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.250386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.372762 (E_RNA)
where:
Base-Base interactions energy: -560.694
where: short stacking energy: -221.339
Base-Backbone interact. energy: -0.965
local terms energy: -229.713795
where:
bonds (distance) C4'-P energy: -37.824
bonds (distance) P-C4' energy: -45.141
flat angles C4'-P-C4' energy: -54.580
flat angles P-C4'-P energy: -36.069
tors. eta vs tors. theta energy: -56.100
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: 7, replica: 10
=====================================
Write number: 463
Temperature: 1.200000
Total energy: -754.829138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.829138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.326994 (E_RNA)
where:
Base-Base interactions energy: -536.132
where: short stacking energy: -207.019
Base-Backbone interact. energy: -1.770
local terms energy: -221.425014
where:
bonds (distance) C4'-P energy: -56.833
bonds (distance) P-C4' energy: -50.252
flat angles C4'-P-C4' energy: -51.453
flat angles P-C4'-P energy: -11.170
tors. eta vs tors. theta energy: -51.716
Dist. restrs. and SS energy: 4.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -712.911654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.911654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.438493 (E_RNA)
where:
Base-Base interactions energy: -500.134
where: short stacking energy: -196.311
Base-Backbone interact. energy: -1.240
local terms energy: -212.064553
where:
bonds (distance) C4'-P energy: -37.531
bonds (distance) P-C4' energy: -53.952
flat angles C4'-P-C4' energy: -41.248
flat angles P-C4'-P energy: -27.648
tors. eta vs tors. theta energy: -51.685
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 463
Temperature: 1.300000
Total energy: -709.541438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.541438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.329421 (E_RNA)
where:
Base-Base interactions energy: -480.561
where: short stacking energy: -187.635
Base-Backbone interact. energy: -1.779
local terms energy: -229.989453
where:
bonds (distance) C4'-P energy: -45.508
bonds (distance) P-C4' energy: -37.614
flat angles C4'-P-C4' energy: -54.923
flat angles P-C4'-P energy: -40.181
tors. eta vs tors. theta energy: -51.764
Dist. restrs. and SS energy: 2.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -676.713038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.713038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.946348 (E_RNA)
where:
Base-Base interactions energy: -479.599
where: short stacking energy: -190.432
Base-Backbone interact. energy: -0.070
local terms energy: -202.277412
where:
bonds (distance) C4'-P energy: -39.999
bonds (distance) P-C4' energy: -48.810
flat angles C4'-P-C4' energy: -40.923
flat angles P-C4'-P energy: -25.117
tors. eta vs tors. theta energy: -47.429
Dist. restrs. and SS energy: 5.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -945.813590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.813590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.542716 (E_RNA)
where:
Base-Base interactions energy: -648.547
where: short stacking energy: -280.859
Base-Backbone interact. energy: -1.210
local terms energy: -296.785864
where:
bonds (distance) C4'-P energy: -49.108
bonds (distance) P-C4' energy: -55.510
flat angles C4'-P-C4' energy: -61.421
flat angles P-C4'-P energy: -42.762
tors. eta vs tors. theta energy: -87.985
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -907.887211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.887211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.308640 (E_RNA)
where:
Base-Base interactions energy: -645.519
where: short stacking energy: -260.672
Base-Backbone interact. energy: -0.227
local terms energy: -263.563375
where:
bonds (distance) C4'-P energy: -45.745
bonds (distance) P-C4' energy: -46.801
flat angles C4'-P-C4' energy: -56.577
flat angles P-C4'-P energy: -36.194
tors. eta vs tors. theta energy: -78.246
Dist. restrs. and SS energy: 1.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -895.647522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.647522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.429365 (E_RNA)
where:
Base-Base interactions energy: -639.952
where: short stacking energy: -272.951
Base-Backbone interact. energy: -0.288
local terms energy: -256.188506
where:
bonds (distance) C4'-P energy: -39.819
bonds (distance) P-C4' energy: -50.254
flat angles C4'-P-C4' energy: -53.272
flat angles P-C4'-P energy: -39.896
tors. eta vs tors. theta energy: -72.948
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: 4, replica: 7
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -868.400530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.400530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.800405 (E_RNA)
where:
Base-Base interactions energy: -609.305
where: short stacking energy: -248.769
Base-Backbone interact. energy: -2.146
local terms energy: -258.349755
where:
bonds (distance) C4'-P energy: -38.326
bonds (distance) P-C4' energy: -50.706
flat angles C4'-P-C4' energy: -58.856
flat angles P-C4'-P energy: -41.020
tors. eta vs tors. theta energy: -69.441
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: 3
=====================================
Write number: 464
Temperature: 1.100000
Total energy: -822.210691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.210691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.465893 (E_RNA)
where:
Base-Base interactions energy: -568.933
where: short stacking energy: -233.494
Base-Backbone interact. energy: -0.710
local terms energy: -253.822239
where:
bonds (distance) C4'-P energy: -45.853
bonds (distance) P-C4' energy: -51.743
flat angles C4'-P-C4' energy: -54.323
flat angles P-C4'-P energy: -34.119
tors. eta vs tors. theta energy: -67.784
Dist. restrs. and SS energy: 1.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -766.621632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.621632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.560770 (E_RNA)
where:
Base-Base interactions energy: -526.138
where: short stacking energy: -212.008
Base-Backbone interact. energy: -0.271
local terms energy: -241.151779
where:
bonds (distance) C4'-P energy: -48.100
bonds (distance) P-C4' energy: -55.625
flat angles C4'-P-C4' energy: -41.318
flat angles P-C4'-P energy: -37.021
tors. eta vs tors. theta energy: -59.087
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 464
Temperature: 1.200000
Total energy: -757.278622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.278622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.871109 (E_RNA)
where:
Base-Base interactions energy: -542.599
where: short stacking energy: -226.531
Base-Backbone interact. energy: -0.283
local terms energy: -218.989185
where:
bonds (distance) C4'-P energy: -35.772
bonds (distance) P-C4' energy: -43.460
flat angles C4'-P-C4' energy: -48.284
flat angles P-C4'-P energy: -32.745
tors. eta vs tors. theta energy: -58.728
Dist. restrs. and SS energy: 4.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -710.256223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.256223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.948855 (E_RNA)
where:
Base-Base interactions energy: -495.227
where: short stacking energy: -180.046
Base-Backbone interact. energy: -2.556
local terms energy: -213.166219
where:
bonds (distance) C4'-P energy: -48.417
bonds (distance) P-C4' energy: -45.432
flat angles C4'-P-C4' energy: -42.100
flat angles P-C4'-P energy: -32.771
tors. eta vs tors. theta energy: -44.447
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: 8
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -725.761476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.761476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.589531 (E_RNA)
where:
Base-Base interactions energy: -515.255
where: short stacking energy: -209.516
Base-Backbone interact. energy: 1.427
local terms energy: -213.761511
where:
bonds (distance) C4'-P energy: -40.718
bonds (distance) P-C4' energy: -44.164
flat angles C4'-P-C4' energy: -38.981
flat angles P-C4'-P energy: -31.351
tors. eta vs tors. theta energy: -58.548
Dist. restrs. and SS energy: 1.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -658.560406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.560406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.967526 (E_RNA)
where:
Base-Base interactions energy: -470.342
where: short stacking energy: -164.568
Base-Backbone interact. energy: 3.785
local terms energy: -195.410731
where:
bonds (distance) C4'-P energy: -42.403
bonds (distance) P-C4' energy: -46.799
flat angles C4'-P-C4' energy: -37.996
flat angles P-C4'-P energy: -31.429
tors. eta vs tors. theta energy: -36.784
Dist. restrs. and SS energy: 3.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -926.537658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.537658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.896923 (E_RNA)
where:
Base-Base interactions energy: -637.644
where: short stacking energy: -281.281
Base-Backbone interact. energy: 0.466
local terms energy: -289.719357
where:
bonds (distance) C4'-P energy: -48.944
bonds (distance) P-C4' energy: -55.793
flat angles C4'-P-C4' energy: -55.773
flat angles P-C4'-P energy: -45.859
tors. eta vs tors. theta energy: -83.351
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: 2, replica: 4
=====================================
Write number: 465
Temperature: 0.950000
Total energy: -912.873170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.873170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.796350 (E_RNA)
where:
Base-Base interactions energy: -642.332
where: short stacking energy: -265.360
Base-Backbone interact. energy: -0.700
local terms energy: -270.764840
where:
bonds (distance) C4'-P energy: -45.437
bonds (distance) P-C4' energy: -54.299
flat angles C4'-P-C4' energy: -52.551
flat angles P-C4'-P energy: -44.707
tors. eta vs tors. theta energy: -73.771
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: 6
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -894.278765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.278765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.783101 (E_RNA)
where:
Base-Base interactions energy: -636.050
where: short stacking energy: -270.941
Base-Backbone interact. energy: -0.257
local terms energy: -258.475522
where:
bonds (distance) C4'-P energy: -42.610
bonds (distance) P-C4' energy: -48.834
flat angles C4'-P-C4' energy: -52.390
flat angles P-C4'-P energy: -32.916
tors. eta vs tors. theta energy: -81.725
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -875.120800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.120800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.158225 (E_RNA)
where:
Base-Base interactions energy: -613.948
where: short stacking energy: -263.720
Base-Backbone interact. energy: -1.394
local terms energy: -261.816156
where:
bonds (distance) C4'-P energy: -44.421
bonds (distance) P-C4' energy: -56.292
flat angles C4'-P-C4' energy: -52.138
flat angles P-C4'-P energy: -38.984
tors. eta vs tors. theta energy: -69.982
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: 5, replica: 3
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -809.379888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.379888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.486074 (E_RNA)
where:
Base-Base interactions energy: -565.202
where: short stacking energy: -250.028
Base-Backbone interact. energy: 0.031
local terms energy: -245.315052
where:
bonds (distance) C4'-P energy: -52.439
bonds (distance) P-C4' energy: -37.741
flat angles C4'-P-C4' energy: -57.164
flat angles P-C4'-P energy: -32.229
tors. eta vs tors. theta energy: -65.742
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: 465
Temperature: 1.150000
Total energy: -792.249621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.249621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.236577 (E_RNA)
where:
Base-Base interactions energy: -566.765
where: short stacking energy: -234.622
Base-Backbone interact. energy: -1.241
local terms energy: -232.230869
where:
bonds (distance) C4'-P energy: -47.270
bonds (distance) P-C4' energy: -41.813
flat angles C4'-P-C4' energy: -49.671
flat angles P-C4'-P energy: -30.781
tors. eta vs tors. theta energy: -62.696
Dist. restrs. and SS energy: 7.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 465
Temperature: 1.200000
Total energy: -812.825614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.825614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.024887 (E_RNA)
where:
Base-Base interactions energy: -575.116
where: short stacking energy: -237.992
Base-Backbone interact. energy: -0.772
local terms energy: -238.137231
where:
bonds (distance) C4'-P energy: -43.102
bonds (distance) P-C4' energy: -39.138
flat angles C4'-P-C4' energy: -49.581
flat angles P-C4'-P energy: -32.316
tors. eta vs tors. theta energy: -74.001
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: 8, replica: 8
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -747.915831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.915831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.496695 (E_RNA)
where:
Base-Base interactions energy: -537.068
where: short stacking energy: -212.815
Base-Backbone interact. energy: -0.427
local terms energy: -212.002059
where:
bonds (distance) C4'-P energy: -46.895
bonds (distance) P-C4' energy: -44.235
flat angles C4'-P-C4' energy: -51.926
flat angles P-C4'-P energy: -7.494
tors. eta vs tors. theta energy: -61.453
Dist. restrs. and SS energy: 1.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 465
Temperature: 1.300000
Total energy: -692.136017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.136017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.426268 (E_RNA)
where:
Base-Base interactions energy: -481.920
where: short stacking energy: -205.542
Base-Backbone interact. energy: -1.407
local terms energy: -210.099018
where:
bonds (distance) C4'-P energy: -40.268
bonds (distance) P-C4' energy: -40.676
flat angles C4'-P-C4' energy: -49.121
flat angles P-C4'-P energy: -32.247
tors. eta vs tors. theta energy: -47.789
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: 9
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -650.804701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.804701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.391989 (E_RNA)
where:
Base-Base interactions energy: -463.861
where: short stacking energy: -178.105
Base-Backbone interact. energy: 3.769
local terms energy: -193.299467
where:
bonds (distance) C4'-P energy: -42.798
bonds (distance) P-C4' energy: -32.435
flat angles C4'-P-C4' energy: -50.256
flat angles P-C4'-P energy: -18.436
tors. eta vs tors. theta energy: -49.375
Dist. restrs. and SS energy: 2.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -909.939984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.939984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.000720 (E_RNA)
where:
Base-Base interactions energy: -642.289
where: short stacking energy: -264.816
Base-Backbone interact. energy: -1.249
local terms energy: -269.462147
where:
bonds (distance) C4'-P energy: -44.354
bonds (distance) P-C4' energy: -56.060
flat angles C4'-P-C4' energy: -51.748
flat angles P-C4'-P energy: -41.006
tors. eta vs tors. theta energy: -76.293
Dist. restrs. and SS energy: 3.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -905.503101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.503101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.201910 (E_RNA)
where:
Base-Base interactions energy: -625.533
where: short stacking energy: -267.415
Base-Backbone interact. energy: -0.514
local terms energy: -280.154747
where:
bonds (distance) C4'-P energy: -52.979
bonds (distance) P-C4' energy: -56.472
flat angles C4'-P-C4' energy: -52.915
flat angles P-C4'-P energy: -39.062
tors. eta vs tors. theta energy: -78.726
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: 6
=====================================
Write number: 466
Temperature: 1.000000
Total energy: -896.126849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.126849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.980327 (E_RNA)
where:
Base-Base interactions energy: -616.112
where: short stacking energy: -263.029
Base-Backbone interact. energy: -0.653
local terms energy: -280.214935
where:
bonds (distance) C4'-P energy: -51.255
bonds (distance) P-C4' energy: -57.534
flat angles C4'-P-C4' energy: -52.902
flat angles P-C4'-P energy: -39.631
tors. eta vs tors. theta energy: -78.892
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: 7
=====================================
Write number: 466
Temperature: 1.050000
Total energy: -849.235864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.235864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.841886 (E_RNA)
where:
Base-Base interactions energy: -608.436
where: short stacking energy: -253.148
Base-Backbone interact. energy: -3.066
local terms energy: -239.340676
where:
bonds (distance) C4'-P energy: -45.171
bonds (distance) P-C4' energy: -39.521
flat angles C4'-P-C4' energy: -52.502
flat angles P-C4'-P energy: -33.990
tors. eta vs tors. theta energy: -68.157
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: 5, replica: 10
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -851.086654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.086654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.680708 (E_RNA)
where:
Base-Base interactions energy: -602.866
where: short stacking energy: -237.811
Base-Backbone interact. energy: -3.196
local terms energy: -245.618952
where:
bonds (distance) C4'-P energy: -45.659
bonds (distance) P-C4' energy: -47.546
flat angles C4'-P-C4' energy: -51.211
flat angles P-C4'-P energy: -35.031
tors. eta vs tors. theta energy: -66.172
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: 6, replica: 3
=====================================
Write number: 466
Temperature: 1.150000
Total energy: -799.790937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.790937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.428233 (E_RNA)
where:
Base-Base interactions energy: -561.816
where: short stacking energy: -248.163
Base-Backbone interact. energy: -0.403
local terms energy: -238.209193
where:
bonds (distance) C4'-P energy: -38.990
bonds (distance) P-C4' energy: -45.395
flat angles C4'-P-C4' energy: -56.105
flat angles P-C4'-P energy: -32.871
tors. eta vs tors. theta energy: -64.847
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: 7, replica: 1
=====================================
Write number: 466
Temperature: 1.200000
Total energy: -796.997745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.997745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.176657 (E_RNA)
where:
Base-Base interactions energy: -563.239
where: short stacking energy: -236.760
Base-Backbone interact. energy: 0.518
local terms energy: -235.455990
where:
bonds (distance) C4'-P energy: -41.612
bonds (distance) P-C4' energy: -51.677
flat angles C4'-P-C4' energy: -40.969
flat angles P-C4'-P energy: -37.392
tors. eta vs tors. theta energy: -63.806
Dist. restrs. and SS energy: 1.179 (S_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: 466
Temperature: 1.250000
Total energy: -756.633444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.633444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.678075 (E_RNA)
where:
Base-Base interactions energy: -533.387
where: short stacking energy: -231.367
Base-Backbone interact. energy: -1.142
local terms energy: -228.149791
where:
bonds (distance) C4'-P energy: -49.204
bonds (distance) P-C4' energy: -48.542
flat angles C4'-P-C4' energy: -42.262
flat angles P-C4'-P energy: -35.521
tors. eta vs tors. theta energy: -52.620
Dist. restrs. and SS energy: 6.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 466
Temperature: 1.300000
Total energy: -662.398620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.398620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.920090 (E_RNA)
where:
Base-Base interactions energy: -473.266
where: short stacking energy: -182.271
Base-Backbone interact. energy: 0.983
local terms energy: -193.636852
where:
bonds (distance) C4'-P energy: -41.507
bonds (distance) P-C4' energy: -40.082
flat angles C4'-P-C4' energy: -39.507
flat angles P-C4'-P energy: -31.106
tors. eta vs tors. theta energy: -41.435
Dist. restrs. and SS energy: 3.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -627.228001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.228001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.568175 (E_RNA)
where:
Base-Base interactions energy: -451.256
where: short stacking energy: -188.705
Base-Backbone interact. energy: -1.175
local terms energy: -178.137079
where:
bonds (distance) C4'-P energy: -34.890
bonds (distance) P-C4' energy: -33.013
flat angles C4'-P-C4' energy: -42.962
flat angles P-C4'-P energy: -20.046
tors. eta vs tors. theta energy: -47.226
Dist. restrs. and SS energy: 3.340 (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: 4
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -928.013691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.013691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.931389 (E_RNA)
where:
Base-Base interactions energy: -651.747
where: short stacking energy: -285.013
Base-Backbone interact. energy: -0.420
local terms energy: -277.764040
where:
bonds (distance) C4'-P energy: -51.786
bonds (distance) P-C4' energy: -52.273
flat angles C4'-P-C4' energy: -60.180
flat angles P-C4'-P energy: -36.682
tors. eta vs tors. theta energy: -76.843
Dist. restrs. and SS energy: 1.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -917.450318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.450318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.862637 (E_RNA)
where:
Base-Base interactions energy: -645.512
where: short stacking energy: -268.779
Base-Backbone interact. energy: 0.693
local terms energy: -273.042795
where:
bonds (distance) C4'-P energy: -50.845
bonds (distance) P-C4' energy: -45.820
flat angles C4'-P-C4' energy: -56.721
flat angles P-C4'-P energy: -38.042
tors. eta vs tors. theta energy: -81.615
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 467
Temperature: 1.000000
Total energy: -881.031781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.031781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.649616 (E_RNA)
where:
Base-Base interactions energy: -612.794
where: short stacking energy: -259.740
Base-Backbone interact. energy: -0.504
local terms energy: -268.351809
where:
bonds (distance) C4'-P energy: -49.906
bonds (distance) P-C4' energy: -50.388
flat angles C4'-P-C4' energy: -54.357
flat angles P-C4'-P energy: -39.126
tors. eta vs tors. theta energy: -74.574
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -863.646765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.646765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.941096 (E_RNA)
where:
Base-Base interactions energy: -603.532
where: short stacking energy: -240.497
Base-Backbone interact. energy: -0.619
local terms energy: -260.790102
where:
bonds (distance) C4'-P energy: -50.206
bonds (distance) P-C4' energy: -50.513
flat angles C4'-P-C4' energy: -57.520
flat angles P-C4'-P energy: -38.593
tors. eta vs tors. theta energy: -63.958
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: 10
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -857.068458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.068458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.429629 (E_RNA)
where:
Base-Base interactions energy: -607.132
where: short stacking energy: -250.818
Base-Backbone interact. energy: -1.258
local terms energy: -249.040287
where:
bonds (distance) C4'-P energy: -50.415
bonds (distance) P-C4' energy: -47.340
flat angles C4'-P-C4' energy: -54.418
flat angles P-C4'-P energy: -29.588
tors. eta vs tors. theta energy: -67.278
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 467
Temperature: 1.150000
Total energy: -831.893333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.893333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.368492 (E_RNA)
where:
Base-Base interactions energy: -578.675
where: short stacking energy: -245.967
Base-Backbone interact. energy: -0.452
local terms energy: -253.241813
where:
bonds (distance) C4'-P energy: -44.382
bonds (distance) P-C4' energy: -46.749
flat angles C4'-P-C4' energy: -54.846
flat angles P-C4'-P energy: -33.361
tors. eta vs tors. theta energy: -73.904
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: 7, replica: 3
=====================================
Write number: 467
Temperature: 1.200000
Total energy: -789.093870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.093870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.193411 (E_RNA)
where:
Base-Base interactions energy: -555.120
where: short stacking energy: -221.638
Base-Backbone interact. energy: -0.361
local terms energy: -234.712724
where:
bonds (distance) C4'-P energy: -45.644
bonds (distance) P-C4' energy: -44.190
flat angles C4'-P-C4' energy: -52.066
flat angles P-C4'-P energy: -27.451
tors. eta vs tors. theta energy: -65.362
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -785.571702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.571702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.599406 (E_RNA)
where:
Base-Base interactions energy: -563.716
where: short stacking energy: -222.797
Base-Backbone interact. energy: -0.157
local terms energy: -222.726907
where:
bonds (distance) C4'-P energy: -47.470
bonds (distance) P-C4' energy: -31.421
flat angles C4'-P-C4' energy: -48.459
flat angles P-C4'-P energy: -36.950
tors. eta vs tors. theta energy: -58.428
Dist. restrs. and SS energy: 1.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 467
Temperature: 1.300000
Total energy: -670.929820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.929820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.919735 (E_RNA)
where:
Base-Base interactions energy: -467.005
where: short stacking energy: -176.411
Base-Backbone interact. energy: -0.766
local terms energy: -205.148683
where:
bonds (distance) C4'-P energy: -39.260
bonds (distance) P-C4' energy: -37.059
flat angles C4'-P-C4' energy: -51.005
flat angles P-C4'-P energy: -28.859
tors. eta vs tors. theta energy: -48.965
Dist. restrs. and SS energy: 1.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -674.847533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.847533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.264772 (E_RNA)
where:
Base-Base interactions energy: -482.393
where: short stacking energy: -181.524
Base-Backbone interact. energy: -0.599
local terms energy: -195.272876
where:
bonds (distance) C4'-P energy: -42.221
bonds (distance) P-C4' energy: -38.467
flat angles C4'-P-C4' energy: -39.642
flat angles P-C4'-P energy: -29.649
tors. eta vs tors. theta energy: -45.294
Dist. restrs. and SS energy: 3.417 (S_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: 468
Temperature: 0.900000
Total energy: -927.036974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.036974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.515679 (E_RNA)
where:
Base-Base interactions energy: -647.717
where: short stacking energy: -274.942
Base-Backbone interact. energy: -0.435
local terms energy: -279.363419
where:
bonds (distance) C4'-P energy: -47.655
bonds (distance) P-C4' energy: -53.423
flat angles C4'-P-C4' energy: -57.109
flat angles P-C4'-P energy: -41.280
tors. eta vs tors. theta energy: -79.898
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -910.340980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.340980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.758747 (E_RNA)
where:
Base-Base interactions energy: -646.522
where: short stacking energy: -278.249
Base-Backbone interact. energy: -1.812
local terms energy: -262.424879
where:
bonds (distance) C4'-P energy: -44.029
bonds (distance) P-C4' energy: -42.902
flat angles C4'-P-C4' energy: -62.439
flat angles P-C4'-P energy: -37.379
tors. eta vs tors. theta energy: -75.677
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 468
Temperature: 1.000000
Total energy: -888.445438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.445438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.070035 (E_RNA)
where:
Base-Base interactions energy: -616.055
where: short stacking energy: -260.366
Base-Backbone interact. energy: -0.162
local terms energy: -272.853401
where:
bonds (distance) C4'-P energy: -52.337
bonds (distance) P-C4' energy: -45.372
flat angles C4'-P-C4' energy: -55.537
flat angles P-C4'-P energy: -38.166
tors. eta vs tors. theta energy: -81.441
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: 4, replica: 7
=====================================
Write number: 468
Temperature: 1.050000
Total energy: -870.018497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.018497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.003377 (E_RNA)
where:
Base-Base interactions energy: -624.291
where: short stacking energy: -250.230
Base-Backbone interact. energy: 0.437
local terms energy: -247.149418
where:
bonds (distance) C4'-P energy: -42.356
bonds (distance) P-C4' energy: -56.182
flat angles C4'-P-C4' energy: -49.045
flat angles P-C4'-P energy: -34.093
tors. eta vs tors. theta energy: -65.474
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: 5, replica: 10
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -847.040662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.040662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.724512 (E_RNA)
where:
Base-Base interactions energy: -593.782
where: short stacking energy: -242.612
Base-Backbone interact. energy: -1.874
local terms energy: -252.068380
where:
bonds (distance) C4'-P energy: -47.843
bonds (distance) P-C4' energy: -47.752
flat angles C4'-P-C4' energy: -48.566
flat angles P-C4'-P energy: -34.551
tors. eta vs tors. theta energy: -73.356
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: 1
=====================================
Write number: 468
Temperature: 1.150000
Total energy: -830.292769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.292769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.997830 (E_RNA)
where:
Base-Base interactions energy: -588.916
where: short stacking energy: -249.221
Base-Backbone interact. energy: -0.854
local terms energy: -241.227772
where:
bonds (distance) C4'-P energy: -42.311
bonds (distance) P-C4' energy: -40.216
flat angles C4'-P-C4' energy: -55.305
flat angles P-C4'-P energy: -33.378
tors. eta vs tors. theta energy: -70.018
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: 8
=====================================
Write number: 468
Temperature: 1.200000
Total energy: -783.572805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.572805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.296146 (E_RNA)
where:
Base-Base interactions energy: -545.154
where: short stacking energy: -219.375
Base-Backbone interact. energy: -0.809
local terms energy: -238.333208
where:
bonds (distance) C4'-P energy: -42.754
bonds (distance) P-C4' energy: -47.213
flat angles C4'-P-C4' energy: -50.784
flat angles P-C4'-P energy: -36.550
tors. eta vs tors. theta energy: -61.032
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 468
Temperature: 1.250000
Total energy: -759.945758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.945758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.662083 (E_RNA)
where:
Base-Base interactions energy: -551.934
where: short stacking energy: -219.912
Base-Backbone interact. energy: 2.351
local terms energy: -211.079204
where:
bonds (distance) C4'-P energy: -25.766
bonds (distance) P-C4' energy: -51.961
flat angles C4'-P-C4' energy: -48.633
flat angles P-C4'-P energy: -28.935
tors. eta vs tors. theta energy: -55.784
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: 5
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -673.509872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.509872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.239150 (E_RNA)
where:
Base-Base interactions energy: -476.268
where: short stacking energy: -187.483
Base-Backbone interact. energy: -0.633
local terms energy: -199.337683
where:
bonds (distance) C4'-P energy: -40.273
bonds (distance) P-C4' energy: -43.004
flat angles C4'-P-C4' energy: -45.703
flat angles P-C4'-P energy: -21.905
tors. eta vs tors. theta energy: -48.453
Dist. restrs. and SS energy: 2.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -662.604580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.604580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.187763 (E_RNA)
where:
Base-Base interactions energy: -463.448
where: short stacking energy: -177.648
Base-Backbone interact. energy: -0.664
local terms energy: -200.075796
where:
bonds (distance) C4'-P energy: -40.444
bonds (distance) P-C4' energy: -43.462
flat angles C4'-P-C4' energy: -44.392
flat angles P-C4'-P energy: -30.222
tors. eta vs tors. theta energy: -41.557
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: 1, replica: 2
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -928.132121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.132121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.963258 (E_RNA)
where:
Base-Base interactions energy: -649.390
where: short stacking energy: -275.023
Base-Backbone interact. energy: -0.203
local terms energy: -279.370393
where:
bonds (distance) C4'-P energy: -51.228
bonds (distance) P-C4' energy: -51.481
flat angles C4'-P-C4' energy: -59.488
flat angles P-C4'-P energy: -34.669
tors. eta vs tors. theta energy: -82.504
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: 469
Temperature: 0.950000
Total energy: -923.694198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.694198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.124666 (E_RNA)
where:
Base-Base interactions energy: -643.028
where: short stacking energy: -267.336
Base-Backbone interact. energy: -0.617
local terms energy: -280.479324
where:
bonds (distance) C4'-P energy: -49.407
bonds (distance) P-C4' energy: -48.984
flat angles C4'-P-C4' energy: -61.647
flat angles P-C4'-P energy: -39.888
tors. eta vs tors. theta energy: -80.553
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -889.259952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.259952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.769418 (E_RNA)
where:
Base-Base interactions energy: -626.783
where: short stacking energy: -269.156
Base-Backbone interact. energy: -0.695
local terms energy: -262.291092
where:
bonds (distance) C4'-P energy: -53.347
bonds (distance) P-C4' energy: -44.218
flat angles C4'-P-C4' energy: -52.776
flat angles P-C4'-P energy: -36.967
tors. eta vs tors. theta energy: -74.983
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: 4, replica: 10
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -846.467176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.467176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.957373 (E_RNA)
where:
Base-Base interactions energy: -607.364
where: short stacking energy: -256.160
Base-Backbone interact. energy: -0.167
local terms energy: -239.426800
where:
bonds (distance) C4'-P energy: -44.125
bonds (distance) P-C4' energy: -37.235
flat angles C4'-P-C4' energy: -52.441
flat angles P-C4'-P energy: -41.265
tors. eta vs tors. theta energy: -64.362
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: 469
Temperature: 1.100000
Total energy: -821.519931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.519931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.612514 (E_RNA)
where:
Base-Base interactions energy: -572.203
where: short stacking energy: -237.910
Base-Backbone interact. energy: -0.819
local terms energy: -250.591356
where:
bonds (distance) C4'-P energy: -48.516
bonds (distance) P-C4' energy: -55.523
flat angles C4'-P-C4' energy: -50.578
flat angles P-C4'-P energy: -31.549
tors. eta vs tors. theta energy: -64.425
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: 6, replica: 1
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -839.021615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.021615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.545314 (E_RNA)
where:
Base-Base interactions energy: -597.436
where: short stacking energy: -238.646
Base-Backbone interact. energy: -1.250
local terms energy: -240.859206
where:
bonds (distance) C4'-P energy: -43.148
bonds (distance) P-C4' energy: -48.968
flat angles C4'-P-C4' energy: -47.315
flat angles P-C4'-P energy: -32.248
tors. eta vs tors. theta energy: -69.181
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 469
Temperature: 1.200000
Total energy: -807.566266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.566266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.161589 (E_RNA)
where:
Base-Base interactions energy: -569.844
where: short stacking energy: -234.434
Base-Backbone interact. energy: -0.259
local terms energy: -238.058513
where:
bonds (distance) C4'-P energy: -41.047
bonds (distance) P-C4' energy: -39.366
flat angles C4'-P-C4' energy: -50.569
flat angles P-C4'-P energy: -41.731
tors. eta vs tors. theta energy: -65.345
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: 8, replica: 3
=====================================
Write number: 469
Temperature: 1.250000
Total energy: -763.707165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.707165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.015261 (E_RNA)
where:
Base-Base interactions energy: -550.171
where: short stacking energy: -216.924
Base-Backbone interact. energy: 0.230
local terms energy: -215.074118
where:
bonds (distance) C4'-P energy: -32.495
bonds (distance) P-C4' energy: -51.275
flat angles C4'-P-C4' energy: -51.468
flat angles P-C4'-P energy: -25.157
tors. eta vs tors. theta energy: -54.679
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: 9, replica: 5
=====================================
Write number: 469
Temperature: 1.300000
Total energy: -708.464461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.464461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.252526 (E_RNA)
where:
Base-Base interactions energy: -516.219
where: short stacking energy: -206.095
Base-Backbone interact. energy: 1.072
local terms energy: -194.105529
where:
bonds (distance) C4'-P energy: -34.307
bonds (distance) P-C4' energy: -29.447
flat angles C4'-P-C4' energy: -40.761
flat angles P-C4'-P energy: -30.257
tors. eta vs tors. theta energy: -59.333
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: 10, replica: 9
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -684.166339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.166339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.705694 (E_RNA)
where:
Base-Base interactions energy: -482.658
where: short stacking energy: -177.792
Base-Backbone interact. energy: 0.480
local terms energy: -202.528307
where:
bonds (distance) C4'-P energy: -39.485
bonds (distance) P-C4' energy: -38.274
flat angles C4'-P-C4' energy: -53.031
flat angles P-C4'-P energy: -26.822
tors. eta vs tors. theta energy: -44.916
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: 1, replica: 2
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -933.846188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.846188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.674246 (E_RNA)
where:
Base-Base interactions energy: -646.807
where: short stacking energy: -269.154
Base-Backbone interact. energy: -0.812
local terms energy: -287.055047
where:
bonds (distance) C4'-P energy: -56.128
bonds (distance) P-C4' energy: -55.007
flat angles C4'-P-C4' energy: -57.695
flat angles P-C4'-P energy: -42.183
tors. eta vs tors. theta energy: -76.042
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: 2, replica: 4
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -912.823451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.823451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.717006 (E_RNA)
where:
Base-Base interactions energy: -642.975
where: short stacking energy: -275.714
Base-Backbone interact. energy: -0.339
local terms energy: -270.402910
where:
bonds (distance) C4'-P energy: -47.590
bonds (distance) P-C4' energy: -44.570
flat angles C4'-P-C4' energy: -62.465
flat angles P-C4'-P energy: -39.049
tors. eta vs tors. theta energy: -76.729
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: 3, replica: 6
=====================================
Write number: 470
Temperature: 1.000000
Total energy: -905.856773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.856773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.487153 (E_RNA)
where:
Base-Base interactions energy: -628.401
where: short stacking energy: -269.624
Base-Backbone interact. energy: 3.101
local terms energy: -281.187119
where:
bonds (distance) C4'-P energy: -48.217
bonds (distance) P-C4' energy: -51.610
flat angles C4'-P-C4' energy: -62.065
flat angles P-C4'-P energy: -44.168
tors. eta vs tors. theta energy: -75.127
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: 4, replica: 10
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -854.668580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.668580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.243842 (E_RNA)
where:
Base-Base interactions energy: -604.123
where: short stacking energy: -231.136
Base-Backbone interact. energy: 0.473
local terms energy: -251.593652
where:
bonds (distance) C4'-P energy: -41.875
bonds (distance) P-C4' energy: -48.265
flat angles C4'-P-C4' energy: -57.768
flat angles P-C4'-P energy: -42.886
tors. eta vs tors. theta energy: -60.799
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: 1
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -829.667899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.667899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.950007 (E_RNA)
where:
Base-Base interactions energy: -583.261
where: short stacking energy: -236.058
Base-Backbone interact. energy: -0.230
local terms energy: -247.459187
where:
bonds (distance) C4'-P energy: -44.198
bonds (distance) P-C4' energy: -45.804
flat angles C4'-P-C4' energy: -53.409
flat angles P-C4'-P energy: -41.036
tors. eta vs tors. theta energy: -63.012
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: 6, replica: 7
=====================================
Write number: 470
Temperature: 1.150000
Total energy: -826.421729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.421729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.521935 (E_RNA)
where:
Base-Base interactions energy: -597.993
where: short stacking energy: -244.214
Base-Backbone interact. energy: -0.363
local terms energy: -230.165506
where:
bonds (distance) C4'-P energy: -37.266
bonds (distance) P-C4' energy: -41.816
flat angles C4'-P-C4' energy: -52.610
flat angles P-C4'-P energy: -31.368
tors. eta vs tors. theta energy: -67.105
Dist. restrs. and SS energy: 2.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -817.306575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.306575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.214678 (E_RNA)
where:
Base-Base interactions energy: -572.300
where: short stacking energy: -244.042
Base-Backbone interact. energy: -0.926
local terms energy: -244.988593
where:
bonds (distance) C4'-P energy: -42.863
bonds (distance) P-C4' energy: -45.722
flat angles C4'-P-C4' energy: -53.322
flat angles P-C4'-P energy: -29.893
tors. eta vs tors. theta energy: -73.189
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: 8, replica: 3
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -797.840298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.840298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.536334 (E_RNA)
where:
Base-Base interactions energy: -561.513
where: short stacking energy: -235.038
Base-Backbone interact. energy: -0.769
local terms energy: -236.254343
where:
bonds (distance) C4'-P energy: -37.986
bonds (distance) P-C4' energy: -42.580
flat angles C4'-P-C4' energy: -46.786
flat angles P-C4'-P energy: -35.599
tors. eta vs tors. theta energy: -73.303
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: 9, replica: 5
=====================================
Write number: 470
Temperature: 1.300000
Total energy: -735.010094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.010094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.715841 (E_RNA)
where:
Base-Base interactions energy: -519.982
where: short stacking energy: -211.240
Base-Backbone interact. energy: 0.094
local terms energy: -215.828284
where:
bonds (distance) C4'-P energy: -44.413
bonds (distance) P-C4' energy: -37.933
flat angles C4'-P-C4' energy: -53.829
flat angles P-C4'-P energy: -28.551
tors. eta vs tors. theta energy: -51.103
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -656.701712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.701712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.219222 (E_RNA)
where:
Base-Base interactions energy: -466.646
where: short stacking energy: -188.991
Base-Backbone interact. energy: 0.968
local terms energy: -195.541169
where:
bonds (distance) C4'-P energy: -43.994
bonds (distance) P-C4' energy: -36.936
flat angles C4'-P-C4' energy: -43.456
flat angles P-C4'-P energy: -27.401
tors. eta vs tors. theta energy: -43.754
Dist. restrs. and SS energy: 4.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -926.567682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.567682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.824600 (E_RNA)
where:
Base-Base interactions energy: -642.056
where: short stacking energy: -263.567
Base-Backbone interact. energy: -0.865
local terms energy: -283.903634
where:
bonds (distance) C4'-P energy: -52.369
bonds (distance) P-C4' energy: -58.280
flat angles C4'-P-C4' energy: -57.119
flat angles P-C4'-P energy: -41.029
tors. eta vs tors. theta energy: -75.106
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -914.056707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.056707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.535230 (E_RNA)
where:
Base-Base interactions energy: -635.097
where: short stacking energy: -272.177
Base-Backbone interact. energy: 1.050
local terms energy: -280.488453
where:
bonds (distance) C4'-P energy: -48.839
bonds (distance) P-C4' energy: -54.454
flat angles C4'-P-C4' energy: -55.260
flat angles P-C4'-P energy: -41.487
tors. eta vs tors. theta energy: -80.449
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -883.506363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.506363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.249199 (E_RNA)
where:
Base-Base interactions energy: -627.752
where: short stacking energy: -251.025
Base-Backbone interact. energy: -0.825
local terms energy: -255.672490
where:
bonds (distance) C4'-P energy: -39.606
bonds (distance) P-C4' energy: -49.523
flat angles C4'-P-C4' energy: -54.347
flat angles P-C4'-P energy: -37.023
tors. eta vs tors. theta energy: -75.174
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: 4, replica: 1
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -863.365247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.365247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.906599 (E_RNA)
where:
Base-Base interactions energy: -604.932
where: short stacking energy: -249.504
Base-Backbone interact. energy: -0.211
local terms energy: -260.763496
where:
bonds (distance) C4'-P energy: -47.026
bonds (distance) P-C4' energy: -50.021
flat angles C4'-P-C4' energy: -58.313
flat angles P-C4'-P energy: -36.719
tors. eta vs tors. theta energy: -68.685
Dist. restrs. and SS energy: 2.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -841.868590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.868590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.972306 (E_RNA)
where:
Base-Base interactions energy: -600.325
where: short stacking energy: -241.549
Base-Backbone interact. energy: 1.274
local terms energy: -243.922006
where:
bonds (distance) C4'-P energy: -41.552
bonds (distance) P-C4' energy: -44.201
flat angles C4'-P-C4' energy: -56.630
flat angles P-C4'-P energy: -35.441
tors. eta vs tors. theta energy: -66.098
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: 8
=====================================
Write number: 471
Temperature: 1.150000
Total energy: -843.793617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.793617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.548145 (E_RNA)
where:
Base-Base interactions energy: -593.083
where: short stacking energy: -244.828
Base-Backbone interact. energy: 1.031
local terms energy: -252.496488
where:
bonds (distance) C4'-P energy: -39.110
bonds (distance) P-C4' energy: -56.385
flat angles C4'-P-C4' energy: -46.044
flat angles P-C4'-P energy: -38.831
tors. eta vs tors. theta energy: -72.126
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: 7, replica: 7
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -791.376075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.376075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.016263 (E_RNA)
where:
Base-Base interactions energy: -577.071
where: short stacking energy: -227.405
Base-Backbone interact. energy: 3.144
local terms energy: -220.089075
where:
bonds (distance) C4'-P energy: -34.180
bonds (distance) P-C4' energy: -41.154
flat angles C4'-P-C4' energy: -53.119
flat angles P-C4'-P energy: -26.098
tors. eta vs tors. theta energy: -65.538
Dist. restrs. and SS energy: 2.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 471
Temperature: 1.250000
Total energy: -775.790286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.790286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.806671 (E_RNA)
where:
Base-Base interactions energy: -574.177
where: short stacking energy: -223.277
Base-Backbone interact. energy: -0.782
local terms energy: -201.846850
where:
bonds (distance) C4'-P energy: -41.649
bonds (distance) P-C4' energy: -38.677
flat angles C4'-P-C4' energy: -41.544
flat angles P-C4'-P energy: -27.674
tors. eta vs tors. theta energy: -52.301
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: 9, replica: 5
=====================================
Write number: 471
Temperature: 1.300000
Total energy: -729.790536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.790536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.798458 (E_RNA)
where:
Base-Base interactions energy: -539.945
where: short stacking energy: -218.571
Base-Backbone interact. energy: 4.230
local terms energy: -195.083755
where:
bonds (distance) C4'-P energy: -37.764
bonds (distance) P-C4' energy: -36.751
flat angles C4'-P-C4' energy: -35.223
flat angles P-C4'-P energy: -19.085
tors. eta vs tors. theta energy: -66.261
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: 10, replica: 9
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -635.633226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.633226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.665863 (E_RNA)
where:
Base-Base interactions energy: -446.804
where: short stacking energy: -179.396
Base-Backbone interact. energy: -1.014
local terms energy: -189.847968
where:
bonds (distance) C4'-P energy: -45.200
bonds (distance) P-C4' energy: -35.621
flat angles C4'-P-C4' energy: -41.166
flat angles P-C4'-P energy: -26.314
tors. eta vs tors. theta energy: -41.547
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: 1, replica: 2
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -931.383914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.383914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.742881 (E_RNA)
where:
Base-Base interactions energy: -662.567
where: short stacking energy: -269.399
Base-Backbone interact. energy: -1.050
local terms energy: -268.125374
where:
bonds (distance) C4'-P energy: -36.057
bonds (distance) P-C4' energy: -55.645
flat angles C4'-P-C4' energy: -62.986
flat angles P-C4'-P energy: -38.894
tors. eta vs tors. theta energy: -74.543
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: 2, replica: 4
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -916.910462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.910462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.929156 (E_RNA)
where:
Base-Base interactions energy: -640.937
where: short stacking energy: -270.857
Base-Backbone interact. energy: -0.882
local terms energy: -276.110117
where:
bonds (distance) C4'-P energy: -50.278
bonds (distance) P-C4' energy: -41.772
flat angles C4'-P-C4' energy: -61.123
flat angles P-C4'-P energy: -40.547
tors. eta vs tors. theta energy: -82.391
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: 3, replica: 6
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -871.645103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.645103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.730666 (E_RNA)
where:
Base-Base interactions energy: -614.839
where: short stacking energy: -256.083
Base-Backbone interact. energy: -0.538
local terms energy: -256.353444
where:
bonds (distance) C4'-P energy: -48.855
bonds (distance) P-C4' energy: -46.216
flat angles C4'-P-C4' energy: -58.237
flat angles P-C4'-P energy: -34.817
tors. eta vs tors. theta energy: -68.228
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -854.898266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.898266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.260868 (E_RNA)
where:
Base-Base interactions energy: -607.869
where: short stacking energy: -256.117
Base-Backbone interact. energy: -1.876
local terms energy: -245.515943
where:
bonds (distance) C4'-P energy: -33.137
bonds (distance) P-C4' energy: -51.689
flat angles C4'-P-C4' energy: -55.396
flat angles P-C4'-P energy: -31.230
tors. eta vs tors. theta energy: -74.064
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -844.632675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.632675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.387692 (E_RNA)
where:
Base-Base interactions energy: -592.523
where: short stacking energy: -245.106
Base-Backbone interact. energy: -1.780
local terms energy: -251.084984
where:
bonds (distance) C4'-P energy: -43.034
bonds (distance) P-C4' energy: -59.090
flat angles C4'-P-C4' energy: -49.459
flat angles P-C4'-P energy: -35.943
tors. eta vs tors. theta energy: -63.560
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: 6, replica: 8
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -812.143679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.143679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.710616 (E_RNA)
where:
Base-Base interactions energy: -572.169
where: short stacking energy: -223.038
Base-Backbone interact. energy: -1.631
local terms energy: -238.910605
where:
bonds (distance) C4'-P energy: -42.759
bonds (distance) P-C4' energy: -50.153
flat angles C4'-P-C4' energy: -55.563
flat angles P-C4'-P energy: -30.422
tors. eta vs tors. theta energy: -60.014
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: 7, replica: 7
=====================================
Write number: 472
Temperature: 1.200000
Total energy: -793.591076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.591076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.044709 (E_RNA)
where:
Base-Base interactions energy: -551.088
where: short stacking energy: -227.753
Base-Backbone interact. energy: -0.655
local terms energy: -245.301566
where:
bonds (distance) C4'-P energy: -34.143
bonds (distance) P-C4' energy: -54.683
flat angles C4'-P-C4' energy: -60.633
flat angles P-C4'-P energy: -33.946
tors. eta vs tors. theta energy: -61.896
Dist. restrs. and SS energy: 3.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -774.867904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.867904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.980012 (E_RNA)
where:
Base-Base interactions energy: -565.695
where: short stacking energy: -232.592
Base-Backbone interact. energy: 1.563
local terms energy: -213.848223
where:
bonds (distance) C4'-P energy: -41.598
bonds (distance) P-C4' energy: -29.217
flat angles C4'-P-C4' energy: -52.248
flat angles P-C4'-P energy: -25.633
tors. eta vs tors. theta energy: -65.152
Dist. restrs. and SS energy: 3.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -733.147225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.147225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.613706 (E_RNA)
where:
Base-Base interactions energy: -525.113
where: short stacking energy: -218.194
Base-Backbone interact. energy: -0.823
local terms energy: -208.677612
where:
bonds (distance) C4'-P energy: -40.602
bonds (distance) P-C4' energy: -29.576
flat angles C4'-P-C4' energy: -50.780
flat angles P-C4'-P energy: -31.464
tors. eta vs tors. theta energy: -56.256
Dist. restrs. and SS energy: 1.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -680.411080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.411080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.594946 (E_RNA)
where:
Base-Base interactions energy: -478.714
where: short stacking energy: -176.222
Base-Backbone interact. energy: 0.459
local terms energy: -208.340118
where:
bonds (distance) C4'-P energy: -38.571
bonds (distance) P-C4' energy: -46.110
flat angles C4'-P-C4' energy: -50.379
flat angles P-C4'-P energy: -26.411
tors. eta vs tors. theta energy: -46.869
Dist. restrs. and SS energy: 6.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -931.222004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.222004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.593240 (E_RNA)
where:
Base-Base interactions energy: -650.441
where: short stacking energy: -277.280
Base-Backbone interact. energy: -1.525
local terms energy: -279.626924
where:
bonds (distance) C4'-P energy: -50.777
bonds (distance) P-C4' energy: -51.319
flat angles C4'-P-C4' energy: -51.772
flat angles P-C4'-P energy: -42.265
tors. eta vs tors. theta energy: -83.493
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 473
Temperature: 0.950000
Total energy: -918.301426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.301426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.728688 (E_RNA)
where:
Base-Base interactions energy: -651.825
where: short stacking energy: -265.249
Base-Backbone interact. energy: -1.526
local terms energy: -265.377590
where:
bonds (distance) C4'-P energy: -53.989
bonds (distance) P-C4' energy: -45.362
flat angles C4'-P-C4' energy: -53.685
flat angles P-C4'-P energy: -37.402
tors. eta vs tors. theta energy: -74.940
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 473
Temperature: 1.000000
Total energy: -875.285012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.285012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.584653 (E_RNA)
where:
Base-Base interactions energy: -615.402
where: short stacking energy: -252.053
Base-Backbone interact. energy: -1.061
local terms energy: -259.121495
where:
bonds (distance) C4'-P energy: -44.005
bonds (distance) P-C4' energy: -55.494
flat angles C4'-P-C4' energy: -58.398
flat angles P-C4'-P energy: -33.240
tors. eta vs tors. theta energy: -67.985
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -842.521465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.521465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.178267 (E_RNA)
where:
Base-Base interactions energy: -599.670
where: short stacking energy: -253.535
Base-Backbone interact. energy: -1.276
local terms energy: -242.232963
where:
bonds (distance) C4'-P energy: -51.925
bonds (distance) P-C4' energy: -35.194
flat angles C4'-P-C4' energy: -53.173
flat angles P-C4'-P energy: -36.000
tors. eta vs tors. theta energy: -65.941
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: 1
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -842.954748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.954748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.046248 (E_RNA)
where:
Base-Base interactions energy: -589.468
where: short stacking energy: -237.874
Base-Backbone interact. energy: -1.028
local terms energy: -253.550346
where:
bonds (distance) C4'-P energy: -41.597
bonds (distance) P-C4' energy: -45.209
flat angles C4'-P-C4' energy: -58.806
flat angles P-C4'-P energy: -37.663
tors. eta vs tors. theta energy: -70.276
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: 8
=====================================
Write number: 473
Temperature: 1.150000
Total energy: -829.187181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.187181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.683881 (E_RNA)
where:
Base-Base interactions energy: -571.502
where: short stacking energy: -244.095
Base-Backbone interact. energy: -1.618
local terms energy: -259.563279
where:
bonds (distance) C4'-P energy: -47.286
bonds (distance) P-C4' energy: -47.451
flat angles C4'-P-C4' energy: -59.950
flat angles P-C4'-P energy: -35.067
tors. eta vs tors. theta energy: -69.809
Dist. restrs. and SS energy: 3.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 473
Temperature: 1.200000
Total energy: -793.248694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.248694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.339420 (E_RNA)
where:
Base-Base interactions energy: -556.300
where: short stacking energy: -223.627
Base-Backbone interact. energy: -1.428
local terms energy: -238.611896
where:
bonds (distance) C4'-P energy: -40.184
bonds (distance) P-C4' energy: -48.814
flat angles C4'-P-C4' energy: -57.161
flat angles P-C4'-P energy: -32.270
tors. eta vs tors. theta energy: -60.182
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: 5
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -746.886452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.886452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.990556 (E_RNA)
where:
Base-Base interactions energy: -500.470
where: short stacking energy: -201.514
Base-Backbone interact. energy: -0.932
local terms energy: -247.589082
where:
bonds (distance) C4'-P energy: -46.597
bonds (distance) P-C4' energy: -53.629
flat angles C4'-P-C4' energy: -56.366
flat angles P-C4'-P energy: -28.942
tors. eta vs tors. theta energy: -62.055
Dist. restrs. and SS energy: 2.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 473
Temperature: 1.300000
Total energy: -738.902409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.902409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.623208 (E_RNA)
where:
Base-Base interactions energy: -512.758
where: short stacking energy: -207.468
Base-Backbone interact. energy: -0.477
local terms energy: -232.388124
where:
bonds (distance) C4'-P energy: -38.876
bonds (distance) P-C4' energy: -55.427
flat angles C4'-P-C4' energy: -47.219
flat angles P-C4'-P energy: -34.106
tors. eta vs tors. theta energy: -56.760
Dist. restrs. and SS energy: 6.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -664.652027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.652027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.583541 (E_RNA)
where:
Base-Base interactions energy: -470.302
where: short stacking energy: -183.761
Base-Backbone interact. energy: 0.419
local terms energy: -197.700283
where:
bonds (distance) C4'-P energy: -45.308
bonds (distance) P-C4' energy: -43.167
flat angles C4'-P-C4' energy: -44.746
flat angles P-C4'-P energy: -29.194
tors. eta vs tors. theta energy: -35.285
Dist. restrs. and SS energy: 2.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -936.624416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.624416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.216496 (E_RNA)
where:
Base-Base interactions energy: -656.106
where: short stacking energy: -289.674
Base-Backbone interact. energy: -0.754
local terms energy: -280.356582
where:
bonds (distance) C4'-P energy: -54.006
bonds (distance) P-C4' energy: -47.932
flat angles C4'-P-C4' energy: -58.146
flat angles P-C4'-P energy: -39.724
tors. eta vs tors. theta energy: -80.548
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: 2, replica: 2
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -909.483954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.483954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.665616 (E_RNA)
where:
Base-Base interactions energy: -642.347
where: short stacking energy: -257.287
Base-Backbone interact. energy: -0.457
local terms energy: -267.861332
where:
bonds (distance) C4'-P energy: -47.438
bonds (distance) P-C4' energy: -47.024
flat angles C4'-P-C4' energy: -59.419
flat angles P-C4'-P energy: -35.664
tors. eta vs tors. theta energy: -78.315
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: 3, replica: 10
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -860.749362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.749362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.360433 (E_RNA)
where:
Base-Base interactions energy: -606.837
where: short stacking energy: -251.617
Base-Backbone interact. energy: 0.528
local terms energy: -255.051368
where:
bonds (distance) C4'-P energy: -46.934
bonds (distance) P-C4' energy: -48.215
flat angles C4'-P-C4' energy: -55.746
flat angles P-C4'-P energy: -33.372
tors. eta vs tors. theta energy: -70.785
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: 4, replica: 6
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -866.412681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.412681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.028128 (E_RNA)
where:
Base-Base interactions energy: -617.099
where: short stacking energy: -239.038
Base-Backbone interact. energy: -0.548
local terms energy: -249.381087
where:
bonds (distance) C4'-P energy: -45.403
bonds (distance) P-C4' energy: -52.964
flat angles C4'-P-C4' energy: -48.663
flat angles P-C4'-P energy: -37.817
tors. eta vs tors. theta energy: -64.534
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: 5, replica: 1
=====================================
Write number: 474
Temperature: 1.100000
Total energy: -855.095674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.095674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.537567 (E_RNA)
where:
Base-Base interactions energy: -595.755
where: short stacking energy: -245.900
Base-Backbone interact. energy: -0.616
local terms energy: -259.166934
where:
bonds (distance) C4'-P energy: -52.975
bonds (distance) P-C4' energy: -47.223
flat angles C4'-P-C4' energy: -59.337
flat angles P-C4'-P energy: -25.862
tors. eta vs tors. theta energy: -73.770
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -832.551348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.551348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.779069 (E_RNA)
where:
Base-Base interactions energy: -593.546
where: short stacking energy: -230.291
Base-Backbone interact. energy: -0.667
local terms energy: -240.565445
where:
bonds (distance) C4'-P energy: -50.477
bonds (distance) P-C4' energy: -45.400
flat angles C4'-P-C4' energy: -54.659
flat angles P-C4'-P energy: -27.277
tors. eta vs tors. theta energy: -62.752
Dist. restrs. and SS energy: 2.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 474
Temperature: 1.200000
Total energy: -811.277326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.277326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.009770 (E_RNA)
where:
Base-Base interactions energy: -583.143
where: short stacking energy: -222.143
Base-Backbone interact. energy: -0.600
local terms energy: -229.266281
where:
bonds (distance) C4'-P energy: -33.946
bonds (distance) P-C4' energy: -48.464
flat angles C4'-P-C4' energy: -52.110
flat angles P-C4'-P energy: -26.095
tors. eta vs tors. theta energy: -68.651
Dist. restrs. and SS energy: 1.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -728.781378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.781378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.576309 (E_RNA)
where:
Base-Base interactions energy: -523.551
where: short stacking energy: -216.149
Base-Backbone interact. energy: -0.383
local terms energy: -207.641886
where:
bonds (distance) C4'-P energy: -47.307
bonds (distance) P-C4' energy: -34.107
flat angles C4'-P-C4' energy: -42.188
flat angles P-C4'-P energy: -31.683
tors. eta vs tors. theta energy: -52.357
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: 9, replica: 3
=====================================
Write number: 474
Temperature: 1.300000
Total energy: -686.087679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.087679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.354988 (E_RNA)
where:
Base-Base interactions energy: -501.211
where: short stacking energy: -215.032
Base-Backbone interact. energy: -0.760
local terms energy: -191.383483
where:
bonds (distance) C4'-P energy: -37.435
bonds (distance) P-C4' energy: -40.580
flat angles C4'-P-C4' energy: -38.570
flat angles P-C4'-P energy: -15.072
tors. eta vs tors. theta energy: -59.727
Dist. restrs. and SS energy: 7.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -708.223195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.223195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.441346 (E_RNA)
where:
Base-Base interactions energy: -509.255
where: short stacking energy: -211.135
Base-Backbone interact. energy: -1.122
local terms energy: -200.063931
where:
bonds (distance) C4'-P energy: -35.566
bonds (distance) P-C4' energy: -35.486
flat angles C4'-P-C4' energy: -40.613
flat angles P-C4'-P energy: -28.655
tors. eta vs tors. theta energy: -59.744
Dist. restrs. and SS energy: 2.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -936.762150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.762150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.042488 (E_RNA)
where:
Base-Base interactions energy: -634.596
where: short stacking energy: -276.842
Base-Backbone interact. energy: -2.290
local terms energy: -300.156324
where:
bonds (distance) C4'-P energy: -48.987
bonds (distance) P-C4' energy: -56.901
flat angles C4'-P-C4' energy: -63.857
flat angles P-C4'-P energy: -47.499
tors. eta vs tors. theta energy: -82.913
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 475
Temperature: 0.950000
Total energy: -893.928927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.928927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.478250 (E_RNA)
where:
Base-Base interactions energy: -624.765
where: short stacking energy: -264.260
Base-Backbone interact. energy: -0.151
local terms energy: -269.562450
where:
bonds (distance) C4'-P energy: -54.483
bonds (distance) P-C4' energy: -48.671
flat angles C4'-P-C4' energy: -56.013
flat angles P-C4'-P energy: -33.926
tors. eta vs tors. theta energy: -76.469
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 475
Temperature: 1.000000
Total energy: -909.056069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.056069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.382887 (E_RNA)
where:
Base-Base interactions energy: -640.612
where: short stacking energy: -287.592
Base-Backbone interact. energy: -0.758
local terms energy: -268.013200
where:
bonds (distance) C4'-P energy: -52.086
bonds (distance) P-C4' energy: -46.817
flat angles C4'-P-C4' energy: -53.416
flat angles P-C4'-P energy: -36.449
tors. eta vs tors. theta energy: -79.246
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: 4, replica: 6
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -845.385036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.385036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.433060 (E_RNA)
where:
Base-Base interactions energy: -597.532
where: short stacking energy: -251.834
Base-Backbone interact. energy: 0.092
local terms energy: -248.992837
where:
bonds (distance) C4'-P energy: -43.268
bonds (distance) P-C4' energy: -52.636
flat angles C4'-P-C4' energy: -46.074
flat angles P-C4'-P energy: -41.419
tors. eta vs tors. theta energy: -65.596
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: 5, replica: 1
=====================================
Write number: 475
Temperature: 1.100000
Total energy: -827.272244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.272244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.998893 (E_RNA)
where:
Base-Base interactions energy: -592.128
where: short stacking energy: -238.511
Base-Backbone interact. energy: -0.110
local terms energy: -236.760970
where:
bonds (distance) C4'-P energy: -34.651
bonds (distance) P-C4' energy: -51.577
flat angles C4'-P-C4' energy: -51.745
flat angles P-C4'-P energy: -27.880
tors. eta vs tors. theta energy: -70.908
Dist. restrs. and SS energy: 1.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -822.990479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.990479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.829217 (E_RNA)
where:
Base-Base interactions energy: -575.919
where: short stacking energy: -232.281
Base-Backbone interact. energy: -0.856
local terms energy: -247.053592
where:
bonds (distance) C4'-P energy: -48.238
bonds (distance) P-C4' energy: -47.415
flat angles C4'-P-C4' energy: -50.980
flat angles P-C4'-P energy: -32.829
tors. eta vs tors. theta energy: -67.591
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 475
Temperature: 1.200000
Total energy: -805.065178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.065178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.768245 (E_RNA)
where:
Base-Base interactions energy: -582.498
where: short stacking energy: -227.043
Base-Backbone interact. energy: -1.653
local terms energy: -222.616713
where:
bonds (distance) C4'-P energy: -40.336
bonds (distance) P-C4' energy: -48.345
flat angles C4'-P-C4' energy: -43.674
flat angles P-C4'-P energy: -28.672
tors. eta vs tors. theta energy: -61.590
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: 5
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -753.422172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.422172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.642363 (E_RNA)
where:
Base-Base interactions energy: -534.020
where: short stacking energy: -205.865
Base-Backbone interact. energy: -0.614
local terms energy: -219.008548
where:
bonds (distance) C4'-P energy: -38.445
bonds (distance) P-C4' energy: -48.262
flat angles C4'-P-C4' energy: -47.861
flat angles P-C4'-P energy: -29.439
tors. eta vs tors. theta energy: -55.002
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 475
Temperature: 1.300000
Total energy: -655.141886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.141886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.777346 (E_RNA)
where:
Base-Base interactions energy: -472.264
where: short stacking energy: -181.200
Base-Backbone interact. energy: -1.985
local terms energy: -186.528112
where:
bonds (distance) C4'-P energy: -44.542
bonds (distance) P-C4' energy: -46.592
flat angles C4'-P-C4' energy: -39.233
flat angles P-C4'-P energy: -24.974
tors. eta vs tors. theta energy: -31.187
Dist. restrs. and SS energy: 5.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -709.232924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.232924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.608055 (E_RNA)
where:
Base-Base interactions energy: -513.499
where: short stacking energy: -210.771
Base-Backbone interact. energy: 0.223
local terms energy: -201.331978
where:
bonds (distance) C4'-P energy: -33.845
bonds (distance) P-C4' energy: -42.620
flat angles C4'-P-C4' energy: -47.882
flat angles P-C4'-P energy: -25.539
tors. eta vs tors. theta energy: -51.446
Dist. restrs. and SS energy: 5.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -930.415335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.415335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.298143 (E_RNA)
where:
Base-Base interactions energy: -642.064
where: short stacking energy: -274.225
Base-Backbone interact. energy: 0.197
local terms energy: -289.430839
where:
bonds (distance) C4'-P energy: -47.799
bonds (distance) P-C4' energy: -52.109
flat angles C4'-P-C4' energy: -63.048
flat angles P-C4'-P energy: -45.911
tors. eta vs tors. theta energy: -80.564
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: 2, replica: 10
=====================================
Write number: 476
Temperature: 0.950000
Total energy: -910.025487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.025487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.704989 (E_RNA)
where:
Base-Base interactions energy: -645.348
where: short stacking energy: -276.217
Base-Backbone interact. energy: -1.423
local terms energy: -263.933945
where:
bonds (distance) C4'-P energy: -47.201
bonds (distance) P-C4' energy: -51.949
flat angles C4'-P-C4' energy: -59.288
flat angles P-C4'-P energy: -34.264
tors. eta vs tors. theta energy: -71.232
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: 3, replica: 2
=====================================
Write number: 476
Temperature: 1.000000
Total energy: -890.976946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.976946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.482631 (E_RNA)
where:
Base-Base interactions energy: -624.328
where: short stacking energy: -257.799
Base-Backbone interact. energy: -0.655
local terms energy: -266.499916
where:
bonds (distance) C4'-P energy: -48.623
bonds (distance) P-C4' energy: -47.721
flat angles C4'-P-C4' energy: -58.169
flat angles P-C4'-P energy: -32.910
tors. eta vs tors. theta energy: -79.077
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: 4, replica: 6
=====================================
Write number: 476
Temperature: 1.050000
Total energy: -860.312283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.312283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.967356 (E_RNA)
where:
Base-Base interactions energy: -607.982
where: short stacking energy: -244.954
Base-Backbone interact. energy: 0.988
local terms energy: -253.973658
where:
bonds (distance) C4'-P energy: -50.602
bonds (distance) P-C4' energy: -43.289
flat angles C4'-P-C4' energy: -54.011
flat angles P-C4'-P energy: -34.761
tors. eta vs tors. theta energy: -71.311
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: 5, replica: 8
=====================================
Write number: 476
Temperature: 1.100000
Total energy: -832.894765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.894765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.510069 (E_RNA)
where:
Base-Base interactions energy: -585.151
where: short stacking energy: -234.347
Base-Backbone interact. energy: -0.115
local terms energy: -248.243899
where:
bonds (distance) C4'-P energy: -40.102
bonds (distance) P-C4' energy: -49.486
flat angles C4'-P-C4' energy: -55.900
flat angles P-C4'-P energy: -36.155
tors. eta vs tors. theta energy: -66.600
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -772.843639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.843639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.053331 (E_RNA)
where:
Base-Base interactions energy: -521.917
where: short stacking energy: -224.172
Base-Backbone interact. energy: -0.696
local terms energy: -253.440399
where:
bonds (distance) C4'-P energy: -49.046
bonds (distance) P-C4' energy: -50.554
flat angles C4'-P-C4' energy: -58.614
flat angles P-C4'-P energy: -33.776
tors. eta vs tors. theta energy: -61.451
Dist. restrs. and SS energy: 3.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -787.831794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.831794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.861682 (E_RNA)
where:
Base-Base interactions energy: -545.365
where: short stacking energy: -232.089
Base-Backbone interact. energy: -0.562
local terms energy: -243.934700
where:
bonds (distance) C4'-P energy: -53.395
bonds (distance) P-C4' energy: -48.653
flat angles C4'-P-C4' energy: -47.151
flat angles P-C4'-P energy: -25.397
tors. eta vs tors. theta energy: -69.340
Dist. restrs. and SS energy: 2.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 476
Temperature: 1.250000
Total energy: -747.090863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.090863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.836084 (E_RNA)
where:
Base-Base interactions energy: -523.447
where: short stacking energy: -206.911
Base-Backbone interact. energy: -1.824
local terms energy: -222.565897
where:
bonds (distance) C4'-P energy: -43.918
bonds (distance) P-C4' energy: -35.903
flat angles C4'-P-C4' energy: -45.782
flat angles P-C4'-P energy: -35.878
tors. eta vs tors. theta energy: -61.084
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: 9, replica: 9
=====================================
Write number: 476
Temperature: 1.300000
Total energy: -663.501793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.501793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.715309 (E_RNA)
where:
Base-Base interactions energy: -474.223
where: short stacking energy: -188.213
Base-Backbone interact. energy: -0.119
local terms energy: -192.372936
where:
bonds (distance) C4'-P energy: -37.763
bonds (distance) P-C4' energy: -36.548
flat angles C4'-P-C4' energy: -42.343
flat angles P-C4'-P energy: -30.200
tors. eta vs tors. theta energy: -45.519
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: 10, replica: 3
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -654.223295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.223295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.041773 (E_RNA)
where:
Base-Base interactions energy: -461.244
where: short stacking energy: -182.310
Base-Backbone interact. energy: -0.876
local terms energy: -199.922067
where:
bonds (distance) C4'-P energy: -49.050
bonds (distance) P-C4' energy: -44.743
flat angles C4'-P-C4' energy: -36.620
flat angles P-C4'-P energy: -20.749
tors. eta vs tors. theta energy: -48.760
Dist. restrs. and SS energy: 7.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -953.465729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.465729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.986132 (E_RNA)
where:
Base-Base interactions energy: -653.586
where: short stacking energy: -279.765
Base-Backbone interact. energy: -0.362
local terms energy: -300.038128
where:
bonds (distance) C4'-P energy: -54.885
bonds (distance) P-C4' energy: -61.703
flat angles C4'-P-C4' energy: -62.467
flat angles P-C4'-P energy: -43.882
tors. eta vs tors. theta energy: -77.101
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: 2
=====================================
Write number: 477
Temperature: 0.950000
Total energy: -897.557492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.557492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.871014 (E_RNA)
where:
Base-Base interactions energy: -627.267
where: short stacking energy: -253.346
Base-Backbone interact. energy: -0.350
local terms energy: -270.254007
where:
bonds (distance) C4'-P energy: -49.541
bonds (distance) P-C4' energy: -46.424
flat angles C4'-P-C4' energy: -59.572
flat angles P-C4'-P energy: -39.503
tors. eta vs tors. theta energy: -75.215
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 477
Temperature: 1.000000
Total energy: -891.725428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.725428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.623394 (E_RNA)
where:
Base-Base interactions energy: -619.204
where: short stacking energy: -260.097
Base-Backbone interact. energy: -2.450
local terms energy: -271.968960
where:
bonds (distance) C4'-P energy: -47.756
bonds (distance) P-C4' energy: -50.546
flat angles C4'-P-C4' energy: -54.662
flat angles P-C4'-P energy: -41.213
tors. eta vs tors. theta energy: -77.792
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: 4, replica: 8
=====================================
Write number: 477
Temperature: 1.050000
Total energy: -875.167843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.167843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.967796 (E_RNA)
where:
Base-Base interactions energy: -624.210
where: short stacking energy: -250.194
Base-Backbone interact. energy: -0.187
local terms energy: -251.570385
where:
bonds (distance) C4'-P energy: -49.595
bonds (distance) P-C4' energy: -46.461
flat angles C4'-P-C4' energy: -50.302
flat angles P-C4'-P energy: -36.742
tors. eta vs tors. theta energy: -68.470
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: 6
=====================================
Write number: 477
Temperature: 1.100000
Total energy: -842.207415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.207415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.702737 (E_RNA)
where:
Base-Base interactions energy: -600.096
where: short stacking energy: -252.665
Base-Backbone interact. energy: 1.148
local terms energy: -244.754498
where:
bonds (distance) C4'-P energy: -46.947
bonds (distance) P-C4' energy: -41.981
flat angles C4'-P-C4' energy: -53.367
flat angles P-C4'-P energy: -28.685
tors. eta vs tors. theta energy: -73.774
Dist. restrs. and SS energy: 1.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 477
Temperature: 1.150000
Total energy: -757.352410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.352410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.576753 (E_RNA)
where:
Base-Base interactions energy: -514.651
where: short stacking energy: -211.867
Base-Backbone interact. energy: -0.922
local terms energy: -246.004188
where:
bonds (distance) C4'-P energy: -50.726
bonds (distance) P-C4' energy: -50.938
flat angles C4'-P-C4' energy: -50.431
flat angles P-C4'-P energy: -29.101
tors. eta vs tors. theta energy: -64.809
Dist. restrs. and SS energy: 4.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 477
Temperature: 1.200000
Total energy: -749.415550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.415550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.763504 (E_RNA)
where:
Base-Base interactions energy: -533.210
where: short stacking energy: -212.138
Base-Backbone interact. energy: -0.926
local terms energy: -218.627757
where:
bonds (distance) C4'-P energy: -42.187
bonds (distance) P-C4' energy: -50.163
flat angles C4'-P-C4' energy: -39.556
flat angles P-C4'-P energy: -26.678
tors. eta vs tors. theta energy: -60.044
Dist. restrs. and SS energy: 3.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 477
Temperature: 1.250000
Total energy: -768.670046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.670046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.827081 (E_RNA)
where:
Base-Base interactions energy: -565.760
where: short stacking energy: -224.164
Base-Backbone interact. energy: 0.175
local terms energy: -204.241789
where:
bonds (distance) C4'-P energy: -33.748
bonds (distance) P-C4' energy: -25.739
flat angles C4'-P-C4' energy: -41.790
flat angles P-C4'-P energy: -34.811
tors. eta vs tors. theta energy: -68.152
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: 9, replica: 9
=====================================
Write number: 477
Temperature: 1.300000
Total energy: -729.143702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.143702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.652193 (E_RNA)
where:
Base-Base interactions energy: -526.908
where: short stacking energy: -212.219
Base-Backbone interact. energy: -0.535
local terms energy: -205.209574
where:
bonds (distance) C4'-P energy: -34.554
bonds (distance) P-C4' energy: -43.840
flat angles C4'-P-C4' energy: -35.905
flat angles P-C4'-P energy: -34.483
tors. eta vs tors. theta energy: -56.428
Dist. restrs. and SS energy: 3.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -661.757606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.757606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.516459 (E_RNA)
where:
Base-Base interactions energy: -476.446
where: short stacking energy: -183.768
Base-Backbone interact. energy: -2.083
local terms energy: -189.987338
where:
bonds (distance) C4'-P energy: -43.420
bonds (distance) P-C4' energy: -36.132
flat angles C4'-P-C4' energy: -33.885
flat angles P-C4'-P energy: -24.626
tors. eta vs tors. theta energy: -51.925
Dist. restrs. and SS energy: 6.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -938.800367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.800367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.058564 (E_RNA)
where:
Base-Base interactions energy: -652.928
where: short stacking energy: -294.949
Base-Backbone interact. energy: -0.996
local terms energy: -285.134034
where:
bonds (distance) C4'-P energy: -47.205
bonds (distance) P-C4' energy: -49.182
flat angles C4'-P-C4' energy: -59.858
flat angles P-C4'-P energy: -44.030
tors. eta vs tors. theta energy: -84.859
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -910.122409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.122409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.558916 (E_RNA)
where:
Base-Base interactions energy: -644.445
where: short stacking energy: -274.100
Base-Backbone interact. energy: -1.086
local terms energy: -265.028069
where:
bonds (distance) C4'-P energy: -43.483
bonds (distance) P-C4' energy: -48.658
flat angles C4'-P-C4' energy: -55.534
flat angles P-C4'-P energy: -40.693
tors. eta vs tors. theta energy: -76.660
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: 3, replica: 10
=====================================
Write number: 478
Temperature: 1.000000
Total energy: -896.386668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.386668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.770859 (E_RNA)
where:
Base-Base interactions energy: -625.809
where: short stacking energy: -255.575
Base-Backbone interact. energy: -1.978
local terms energy: -268.983891
where:
bonds (distance) C4'-P energy: -51.389
bonds (distance) P-C4' energy: -42.994
flat angles C4'-P-C4' energy: -59.870
flat angles P-C4'-P energy: -40.566
tors. eta vs tors. theta energy: -74.165
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 478
Temperature: 1.050000
Total energy: -891.485469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.485469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.879160 (E_RNA)
where:
Base-Base interactions energy: -617.403
where: short stacking energy: -255.655
Base-Backbone interact. energy: -0.660
local terms energy: -273.816178
where:
bonds (distance) C4'-P energy: -56.003
bonds (distance) P-C4' energy: -50.177
flat angles C4'-P-C4' energy: -49.244
flat angles P-C4'-P energy: -39.267
tors. eta vs tors. theta energy: -79.125
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: 6
=====================================
Write number: 478
Temperature: 1.100000
Total energy: -855.587597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.587597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.181971 (E_RNA)
where:
Base-Base interactions energy: -603.008
where: short stacking energy: -248.777
Base-Backbone interact. energy: -0.485
local terms energy: -252.688952
where:
bonds (distance) C4'-P energy: -43.368
bonds (distance) P-C4' energy: -49.773
flat angles C4'-P-C4' energy: -48.466
flat angles P-C4'-P energy: -39.218
tors. eta vs tors. theta energy: -71.864
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: 6, replica: 7
=====================================
Write number: 478
Temperature: 1.150000
Total energy: -758.774386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.774386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.645530 (E_RNA)
where:
Base-Base interactions energy: -526.384
where: short stacking energy: -224.493
Base-Backbone interact. energy: -1.297
local terms energy: -239.964695
where:
bonds (distance) C4'-P energy: -51.200
bonds (distance) P-C4' energy: -38.371
flat angles C4'-P-C4' energy: -50.494
flat angles P-C4'-P energy: -25.760
tors. eta vs tors. theta energy: -74.140
Dist. restrs. and SS energy: 8.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 478
Temperature: 1.200000
Total energy: -793.178782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.178782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.047090 (E_RNA)
where:
Base-Base interactions energy: -531.766
where: short stacking energy: -227.949
Base-Backbone interact. energy: -0.745
local terms energy: -261.536507
where:
bonds (distance) C4'-P energy: -40.707
bonds (distance) P-C4' energy: -53.953
flat angles C4'-P-C4' energy: -64.628
flat angles P-C4'-P energy: -39.977
tors. eta vs tors. theta energy: -62.271
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: 8, replica: 1
=====================================
Write number: 478
Temperature: 1.250000
Total energy: -743.394736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.394736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.857597 (E_RNA)
where:
Base-Base interactions energy: -532.898
where: short stacking energy: -222.972
Base-Backbone interact. energy: 1.793
local terms energy: -215.753243
where:
bonds (distance) C4'-P energy: -33.967
bonds (distance) P-C4' energy: -35.390
flat angles C4'-P-C4' energy: -49.056
flat angles P-C4'-P energy: -28.977
tors. eta vs tors. theta energy: -68.363
Dist. restrs. and SS energy: 3.463 (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: 9
=====================================
Write number: 478
Temperature: 1.300000
Total energy: -725.361785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.361785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.141498 (E_RNA)
where:
Base-Base interactions energy: -506.885
where: short stacking energy: -197.094
Base-Backbone interact. energy: -0.175
local terms energy: -219.081546
where:
bonds (distance) C4'-P energy: -45.192
bonds (distance) P-C4' energy: -45.327
flat angles C4'-P-C4' energy: -51.927
flat angles P-C4'-P energy: -30.547
tors. eta vs tors. theta energy: -46.089
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -644.085982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.085982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.252946 (E_RNA)
where:
Base-Base interactions energy: -463.867
where: short stacking energy: -170.757
Base-Backbone interact. energy: -0.677
local terms energy: -184.708786
where:
bonds (distance) C4'-P energy: -31.759
bonds (distance) P-C4' energy: -43.940
flat angles C4'-P-C4' energy: -42.730
flat angles P-C4'-P energy: -22.983
tors. eta vs tors. theta energy: -43.296
Dist. restrs. and SS energy: 5.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -938.863848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.863848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.493252 (E_RNA)
where:
Base-Base interactions energy: -660.905
where: short stacking energy: -283.531
Base-Backbone interact. energy: -0.325
local terms energy: -278.263963
where:
bonds (distance) C4'-P energy: -44.342
bonds (distance) P-C4' energy: -54.821
flat angles C4'-P-C4' energy: -59.846
flat angles P-C4'-P energy: -40.381
tors. eta vs tors. theta energy: -78.874
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: 479
Temperature: 0.950000
Total energy: -918.929063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.929063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.571914 (E_RNA)
where:
Base-Base interactions energy: -638.441
where: short stacking energy: -267.286
Base-Backbone interact. energy: -0.446
local terms energy: -280.684611
where:
bonds (distance) C4'-P energy: -57.401
bonds (distance) P-C4' energy: -47.146
flat angles C4'-P-C4' energy: -56.625
flat angles P-C4'-P energy: -38.748
tors. eta vs tors. theta energy: -80.764
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: 3, replica: 10
=====================================
Write number: 479
Temperature: 1.000000
Total energy: -889.430962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.430962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.356355 (E_RNA)
where:
Base-Base interactions energy: -633.124
where: short stacking energy: -267.795
Base-Backbone interact. energy: -0.089
local terms energy: -257.143973
where:
bonds (distance) C4'-P energy: -43.332
bonds (distance) P-C4' energy: -54.093
flat angles C4'-P-C4' energy: -53.149
flat angles P-C4'-P energy: -35.242
tors. eta vs tors. theta energy: -71.328
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: 479
Temperature: 1.050000
Total energy: -877.587835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.587835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.781589 (E_RNA)
where:
Base-Base interactions energy: -610.721
where: short stacking energy: -252.786
Base-Backbone interact. energy: 0.896
local terms energy: -267.956334
where:
bonds (distance) C4'-P energy: -52.371
bonds (distance) P-C4' energy: -49.729
flat angles C4'-P-C4' energy: -44.063
flat angles P-C4'-P energy: -46.364
tors. eta vs tors. theta energy: -75.430
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: 5, replica: 8
=====================================
Write number: 479
Temperature: 1.100000
Total energy: -852.705418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.705418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.333672 (E_RNA)
where:
Base-Base interactions energy: -603.338
where: short stacking energy: -248.386
Base-Backbone interact. energy: -0.427
local terms energy: -249.568439
where:
bonds (distance) C4'-P energy: -42.999
bonds (distance) P-C4' energy: -45.360
flat angles C4'-P-C4' energy: -48.492
flat angles P-C4'-P energy: -40.609
tors. eta vs tors. theta energy: -72.109
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 479
Temperature: 1.150000
Total energy: -804.954633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.954633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.037347 (E_RNA)
where:
Base-Base interactions energy: -578.792
where: short stacking energy: -240.316
Base-Backbone interact. energy: -0.847
local terms energy: -226.398115
where:
bonds (distance) C4'-P energy: -41.681
bonds (distance) P-C4' energy: -42.979
flat angles C4'-P-C4' energy: -44.100
flat angles P-C4'-P energy: -26.811
tors. eta vs tors. theta energy: -70.827
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: 7, replica: 7
=====================================
Write number: 479
Temperature: 1.200000
Total energy: -729.629402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.629402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.861482 (E_RNA)
where:
Base-Base interactions energy: -505.013
where: short stacking energy: -223.115
Base-Backbone interact. energy: -1.243
local terms energy: -232.605525
where:
bonds (distance) C4'-P energy: -38.055
bonds (distance) P-C4' energy: -43.393
flat angles C4'-P-C4' energy: -54.989
flat angles P-C4'-P energy: -36.468
tors. eta vs tors. theta energy: -59.701
Dist. restrs. and SS energy: 9.232 (S_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: 479
Temperature: 1.250000
Total energy: -723.329392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.329392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.480770 (E_RNA)
where:
Base-Base interactions energy: -492.757
where: short stacking energy: -211.081
Base-Backbone interact. energy: -1.559
local terms energy: -232.164773
where:
bonds (distance) C4'-P energy: -35.232
bonds (distance) P-C4' energy: -45.454
flat angles C4'-P-C4' energy: -49.518
flat angles P-C4'-P energy: -32.265
tors. eta vs tors. theta energy: -69.695
Dist. restrs. and SS energy: 3.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 479
Temperature: 1.300000
Total energy: -664.152694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.152694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.374325 (E_RNA)
where:
Base-Base interactions energy: -472.091
where: short stacking energy: -180.404
Base-Backbone interact. energy: -1.504
local terms energy: -192.779146
where:
bonds (distance) C4'-P energy: -38.787
bonds (distance) P-C4' energy: -44.947
flat angles C4'-P-C4' energy: -36.072
flat angles P-C4'-P energy: -29.784
tors. eta vs tors. theta energy: -43.189
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: 10, replica: 3
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -670.542310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.542310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.072925 (E_RNA)
where:
Base-Base interactions energy: -457.060
where: short stacking energy: -206.761
Base-Backbone interact. energy: -0.207
local terms energy: -217.805982
where:
bonds (distance) C4'-P energy: -30.369
bonds (distance) P-C4' energy: -43.604
flat angles C4'-P-C4' energy: -50.267
flat angles P-C4'-P energy: -34.050
tors. eta vs tors. theta energy: -59.516
Dist. restrs. and SS energy: 4.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -924.306674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.306674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.655530 (E_RNA)
where:
Base-Base interactions energy: -642.239
where: short stacking energy: -273.163
Base-Backbone interact. energy: -0.167
local terms energy: -282.250110
where:
bonds (distance) C4'-P energy: -51.080
bonds (distance) P-C4' energy: -52.299
flat angles C4'-P-C4' energy: -55.299
flat angles P-C4'-P energy: -43.125
tors. eta vs tors. theta energy: -80.448
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 480
Temperature: 0.950000
Total energy: -901.322465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.322465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.412430 (E_RNA)
where:
Base-Base interactions energy: -629.369
where: short stacking energy: -264.192
Base-Backbone interact. energy: 0.425
local terms energy: -273.468611
where:
bonds (distance) C4'-P energy: -45.159
bonds (distance) P-C4' energy: -51.068
flat angles C4'-P-C4' energy: -56.833
flat angles P-C4'-P energy: -42.521
tors. eta vs tors. theta energy: -77.887
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: 3, replica: 10
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -883.497274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.497274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.303283 (E_RNA)
where:
Base-Base interactions energy: -621.790
where: short stacking energy: -258.266
Base-Backbone interact. energy: -0.957
local terms energy: -261.556208
where:
bonds (distance) C4'-P energy: -44.634
bonds (distance) P-C4' energy: -49.763
flat angles C4'-P-C4' energy: -57.574
flat angles P-C4'-P energy: -33.942
tors. eta vs tors. theta energy: -75.644
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: 4, replica: 6
=====================================
Write number: 480
Temperature: 1.050000
Total energy: -877.639865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.639865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.062260 (E_RNA)
where:
Base-Base interactions energy: -607.338
where: short stacking energy: -262.589
Base-Backbone interact. energy: -0.284
local terms energy: -270.440980
where:
bonds (distance) C4'-P energy: -45.331
bonds (distance) P-C4' energy: -47.189
flat angles C4'-P-C4' energy: -59.038
flat angles P-C4'-P energy: -36.705
tors. eta vs tors. theta energy: -82.178
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 480
Temperature: 1.100000
Total energy: -854.248994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.248994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.999776 (E_RNA)
where:
Base-Base interactions energy: -600.697
where: short stacking energy: -249.832
Base-Backbone interact. energy: -1.744
local terms energy: -252.559003
where:
bonds (distance) C4'-P energy: -44.542
bonds (distance) P-C4' energy: -44.862
flat angles C4'-P-C4' energy: -53.190
flat angles P-C4'-P energy: -37.839
tors. eta vs tors. theta energy: -72.126
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 480
Temperature: 1.150000
Total energy: -813.423821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.423821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.229726 (E_RNA)
where:
Base-Base interactions energy: -584.322
where: short stacking energy: -235.692
Base-Backbone interact. energy: -0.291
local terms energy: -229.616963
where:
bonds (distance) C4'-P energy: -42.091
bonds (distance) P-C4' energy: -45.891
flat angles C4'-P-C4' energy: -45.758
flat angles P-C4'-P energy: -34.434
tors. eta vs tors. theta energy: -61.443
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 480
Temperature: 1.200000
Total energy: -743.887383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.887383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.225057 (E_RNA)
where:
Base-Base interactions energy: -524.447
where: short stacking energy: -233.104
Base-Backbone interact. energy: -0.759
local terms energy: -225.019879
where:
bonds (distance) C4'-P energy: -33.758
bonds (distance) P-C4' energy: -44.971
flat angles C4'-P-C4' energy: -46.066
flat angles P-C4'-P energy: -41.271
tors. eta vs tors. theta energy: -58.953
Dist. restrs. and SS energy: 6.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 480
Temperature: 1.250000
Total energy: -738.710982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.710982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.847061 (E_RNA)
where:
Base-Base interactions energy: -526.180
where: short stacking energy: -215.322
Base-Backbone interact. energy: 1.495
local terms energy: -216.162656
where:
bonds (distance) C4'-P energy: -40.759
bonds (distance) P-C4' energy: -39.601
flat angles C4'-P-C4' energy: -49.358
flat angles P-C4'-P energy: -29.075
tors. eta vs tors. theta energy: -57.369
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: 9, replica: 3
=====================================
Write number: 480
Temperature: 1.300000
Total energy: -723.482324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.482324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.841468 (E_RNA)
where:
Base-Base interactions energy: -499.625
where: short stacking energy: -192.781
Base-Backbone interact. energy: -1.506
local terms energy: -225.710425
where:
bonds (distance) C4'-P energy: -37.368
bonds (distance) P-C4' energy: -40.551
flat angles C4'-P-C4' energy: -49.491
flat angles P-C4'-P energy: -41.821
tors. eta vs tors. theta energy: -56.479
Dist. restrs. and SS energy: 3.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -634.988301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.988301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.407143 (E_RNA)
where:
Base-Base interactions energy: -451.811
where: short stacking energy: -188.705
Base-Backbone interact. energy: -0.692
local terms energy: -188.904062
where:
bonds (distance) C4'-P energy: -45.320
bonds (distance) P-C4' energy: -31.778
flat angles C4'-P-C4' energy: -47.362
flat angles P-C4'-P energy: -23.508
tors. eta vs tors. theta energy: -40.937
Dist. restrs. and SS energy: 6.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -931.486776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.486776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.525765 (E_RNA)
where:
Base-Base interactions energy: -647.548
where: short stacking energy: -286.152
Base-Backbone interact. energy: -0.138
local terms energy: -284.839612
where:
bonds (distance) C4'-P energy: -47.653
bonds (distance) P-C4' energy: -56.196
flat angles C4'-P-C4' energy: -60.134
flat angles P-C4'-P energy: -39.583
tors. eta vs tors. theta energy: -81.273
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: 2, replica: 2
=====================================
Write number: 481
Temperature: 0.950000
Total energy: -925.234661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.234661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.375211 (E_RNA)
where:
Base-Base interactions energy: -657.308
where: short stacking energy: -278.143
Base-Backbone interact. energy: -0.178
local terms energy: -267.889714
where:
bonds (distance) C4'-P energy: -44.432
bonds (distance) P-C4' energy: -47.756
flat angles C4'-P-C4' energy: -56.171
flat angles P-C4'-P energy: -40.223
tors. eta vs tors. theta energy: -79.307
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 481
Temperature: 1.000000
Total energy: -877.116799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.116799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.422488 (E_RNA)
where:
Base-Base interactions energy: -607.220
where: short stacking energy: -244.114
Base-Backbone interact. energy: -0.702
local terms energy: -269.500469
where:
bonds (distance) C4'-P energy: -48.575
bonds (distance) P-C4' energy: -55.623
flat angles C4'-P-C4' energy: -55.337
flat angles P-C4'-P energy: -43.174
tors. eta vs tors. theta energy: -66.791
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -868.709222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.709222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.631518 (E_RNA)
where:
Base-Base interactions energy: -609.566
where: short stacking energy: -253.494
Base-Backbone interact. energy: -0.245
local terms energy: -259.820897
where:
bonds (distance) C4'-P energy: -44.212
bonds (distance) P-C4' energy: -44.328
flat angles C4'-P-C4' energy: -59.826
flat angles P-C4'-P energy: -36.614
tors. eta vs tors. theta energy: -74.841
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: 5, replica: 8
=====================================
Write number: 481
Temperature: 1.100000
Total energy: -845.957086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.957086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.534617 (E_RNA)
where:
Base-Base interactions energy: -589.040
where: short stacking energy: -233.855
Base-Backbone interact. energy: -0.123
local terms energy: -257.371230
where:
bonds (distance) C4'-P energy: -48.416
bonds (distance) P-C4' energy: -46.109
flat angles C4'-P-C4' energy: -57.906
flat angles P-C4'-P energy: -33.428
tors. eta vs tors. theta energy: -71.512
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 481
Temperature: 1.150000
Total energy: -812.809114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.809114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.946912 (E_RNA)
where:
Base-Base interactions energy: -569.898
where: short stacking energy: -221.385
Base-Backbone interact. energy: 0.727
local terms energy: -244.775260
where:
bonds (distance) C4'-P energy: -47.297
bonds (distance) P-C4' energy: -45.394
flat angles C4'-P-C4' energy: -50.868
flat angles P-C4'-P energy: -39.512
tors. eta vs tors. theta energy: -61.703
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: 7, replica: 7
=====================================
Write number: 481
Temperature: 1.200000
Total energy: -711.235348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.235348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.087885 (E_RNA)
where:
Base-Base interactions energy: -477.146
where: short stacking energy: -205.545
Base-Backbone interact. energy: -0.722
local terms energy: -240.219221
where:
bonds (distance) C4'-P energy: -54.674
bonds (distance) P-C4' energy: -51.553
flat angles C4'-P-C4' energy: -48.249
flat angles P-C4'-P energy: -29.428
tors. eta vs tors. theta energy: -56.316
Dist. restrs. and SS energy: 6.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -736.313632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.313632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.242060 (E_RNA)
where:
Base-Base interactions energy: -527.029
where: short stacking energy: -213.201
Base-Backbone interact. energy: 4.254
local terms energy: -214.466818
where:
bonds (distance) C4'-P energy: -42.506
bonds (distance) P-C4' energy: -44.135
flat angles C4'-P-C4' energy: -43.487
flat angles P-C4'-P energy: -34.444
tors. eta vs tors. theta energy: -49.895
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: 9, replica: 1
=====================================
Write number: 481
Temperature: 1.300000
Total energy: -722.143049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.143049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.621706 (E_RNA)
where:
Base-Base interactions energy: -512.250
where: short stacking energy: -207.361
Base-Backbone interact. energy: -0.019
local terms energy: -212.352817
where:
bonds (distance) C4'-P energy: -45.100
bonds (distance) P-C4' energy: -41.005
flat angles C4'-P-C4' energy: -46.667
flat angles P-C4'-P energy: -22.354
tors. eta vs tors. theta energy: -57.227
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: 9
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -699.162261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.162261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.617734 (E_RNA)
where:
Base-Base interactions energy: -502.946
where: short stacking energy: -192.536
Base-Backbone interact. energy: -1.071
local terms energy: -196.601071
where:
bonds (distance) C4'-P energy: -45.093
bonds (distance) P-C4' energy: -43.452
flat angles C4'-P-C4' energy: -36.970
flat angles P-C4'-P energy: -21.923
tors. eta vs tors. theta energy: -49.163
Dist. restrs. and SS energy: 1.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -924.922771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.922771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.445084 (E_RNA)
where:
Base-Base interactions energy: -638.935
where: short stacking energy: -266.730
Base-Backbone interact. energy: -0.109
local terms energy: -286.400747
where:
bonds (distance) C4'-P energy: -52.276
bonds (distance) P-C4' energy: -47.769
flat angles C4'-P-C4' energy: -60.557
flat angles P-C4'-P energy: -45.424
tors. eta vs tors. theta energy: -80.374
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: 4
=====================================
Write number: 482
Temperature: 0.950000
Total energy: -904.139140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.139140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.870685 (E_RNA)
where:
Base-Base interactions energy: -620.504
where: short stacking energy: -259.070
Base-Backbone interact. energy: -0.962
local terms energy: -283.404633
where:
bonds (distance) C4'-P energy: -54.832
bonds (distance) P-C4' energy: -59.371
flat angles C4'-P-C4' energy: -57.156
flat angles P-C4'-P energy: -34.786
tors. eta vs tors. theta energy: -77.259
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: 3, replica: 6
=====================================
Write number: 482
Temperature: 1.000000
Total energy: -894.401545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.401545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.728067 (E_RNA)
where:
Base-Base interactions energy: -627.577
where: short stacking energy: -248.255
Base-Backbone interact. energy: -0.880
local terms energy: -266.271609
where:
bonds (distance) C4'-P energy: -53.928
bonds (distance) P-C4' energy: -46.885
flat angles C4'-P-C4' energy: -53.746
flat angles P-C4'-P energy: -34.677
tors. eta vs tors. theta energy: -77.037
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: 4, replica: 10
=====================================
Write number: 482
Temperature: 1.050000
Total energy: -865.528572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.528572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.992831 (E_RNA)
where:
Base-Base interactions energy: -602.846
where: short stacking energy: -246.682
Base-Backbone interact. energy: -0.156
local terms energy: -262.990301
where:
bonds (distance) C4'-P energy: -52.193
bonds (distance) P-C4' energy: -51.753
flat angles C4'-P-C4' energy: -47.037
flat angles P-C4'-P energy: -38.721
tors. eta vs tors. theta energy: -73.286
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: 5, replica: 8
=====================================
Write number: 482
Temperature: 1.100000
Total energy: -858.686443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.686443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.590059 (E_RNA)
where:
Base-Base interactions energy: -599.278
where: short stacking energy: -245.692
Base-Backbone interact. energy: -0.041
local terms energy: -260.271025
where:
bonds (distance) C4'-P energy: -48.360
bonds (distance) P-C4' energy: -56.995
flat angles C4'-P-C4' energy: -53.928
flat angles P-C4'-P energy: -30.559
tors. eta vs tors. theta energy: -70.429
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: 5
=====================================
Write number: 482
Temperature: 1.150000
Total energy: -782.742402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.742402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.462406 (E_RNA)
where:
Base-Base interactions energy: -558.835
where: short stacking energy: -206.658
Base-Backbone interact. energy: -0.522
local terms energy: -224.104887
where:
bonds (distance) C4'-P energy: -50.479
bonds (distance) P-C4' energy: -42.964
flat angles C4'-P-C4' energy: -47.137
flat angles P-C4'-P energy: -34.083
tors. eta vs tors. theta energy: -49.442
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: 7, replica: 3
=====================================
Write number: 482
Temperature: 1.200000
Total energy: -784.463433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.463433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.112772 (E_RNA)
where:
Base-Base interactions energy: -546.311
where: short stacking energy: -228.719
Base-Backbone interact. energy: 0.034
local terms energy: -238.835757
where:
bonds (distance) C4'-P energy: -56.267
bonds (distance) P-C4' energy: -42.161
flat angles C4'-P-C4' energy: -52.455
flat angles P-C4'-P energy: -27.629
tors. eta vs tors. theta energy: -60.324
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 482
Temperature: 1.250000
Total energy: -736.171320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.171320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.928512 (E_RNA)
where:
Base-Base interactions energy: -524.195
where: short stacking energy: -227.724
Base-Backbone interact. energy: -1.109
local terms energy: -220.625076
where:
bonds (distance) C4'-P energy: -36.708
bonds (distance) P-C4' energy: -35.353
flat angles C4'-P-C4' energy: -49.281
flat angles P-C4'-P energy: -34.763
tors. eta vs tors. theta energy: -64.520
Dist. restrs. and SS energy: 9.757 (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: 9
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -741.695829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.695829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.559148 (E_RNA)
where:
Base-Base interactions energy: -517.475
where: short stacking energy: -203.952
Base-Backbone interact. energy: 0.164
local terms energy: -225.248535
where:
bonds (distance) C4'-P energy: -46.603
bonds (distance) P-C4' energy: -42.402
flat angles C4'-P-C4' energy: -45.169
flat angles P-C4'-P energy: -35.223
tors. eta vs tors. theta energy: -55.851
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: 10, replica: 1
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -697.322504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.322504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.519661 (E_RNA)
where:
Base-Base interactions energy: -500.762
where: short stacking energy: -186.362
Base-Backbone interact. energy: -1.712
local terms energy: -196.046149
where:
bonds (distance) C4'-P energy: -40.184
bonds (distance) P-C4' energy: -40.647
flat angles C4'-P-C4' energy: -37.704
flat angles P-C4'-P energy: -27.559
tors. eta vs tors. theta energy: -49.953
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: 1, replica: 2
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -924.381378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.381378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.124810 (E_RNA)
where:
Base-Base interactions energy: -648.304
where: short stacking energy: -285.167
Base-Backbone interact. energy: -0.999
local terms energy: -275.822232
where:
bonds (distance) C4'-P energy: -50.882
bonds (distance) P-C4' energy: -49.682
flat angles C4'-P-C4' energy: -56.846
flat angles P-C4'-P energy: -37.987
tors. eta vs tors. theta energy: -80.426
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: 2, replica: 6
=====================================
Write number: 483
Temperature: 0.950000
Total energy: -894.384272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.384272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.890473 (E_RNA)
where:
Base-Base interactions energy: -626.378
where: short stacking energy: -255.191
Base-Backbone interact. energy: 0.081
local terms energy: -268.592784
where:
bonds (distance) C4'-P energy: -53.661
bonds (distance) P-C4' energy: -53.962
flat angles C4'-P-C4' energy: -47.726
flat angles P-C4'-P energy: -40.942
tors. eta vs tors. theta energy: -72.302
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 483
Temperature: 1.000000
Total energy: -911.342289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.342289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.869579 (E_RNA)
where:
Base-Base interactions energy: -626.187
where: short stacking energy: -274.509
Base-Backbone interact. energy: 0.728
local terms energy: -286.410357
where:
bonds (distance) C4'-P energy: -48.208
bonds (distance) P-C4' energy: -53.976
flat angles C4'-P-C4' energy: -60.287
flat angles P-C4'-P energy: -41.182
tors. eta vs tors. theta energy: -82.757
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: 10
=====================================
Write number: 483
Temperature: 1.050000
Total energy: -886.629308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.629308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.854029 (E_RNA)
where:
Base-Base interactions energy: -631.853
where: short stacking energy: -255.363
Base-Backbone interact. energy: -0.554
local terms energy: -254.447133
where:
bonds (distance) C4'-P energy: -37.361
bonds (distance) P-C4' energy: -50.436
flat angles C4'-P-C4' energy: -54.970
flat angles P-C4'-P energy: -37.614
tors. eta vs tors. theta energy: -74.067
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 483
Temperature: 1.100000
Total energy: -829.304288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.304288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.899608 (E_RNA)
where:
Base-Base interactions energy: -599.836
where: short stacking energy: -219.828
Base-Backbone interact. energy: 0.860
local terms energy: -230.923708
where:
bonds (distance) C4'-P energy: -34.958
bonds (distance) P-C4' energy: -45.874
flat angles C4'-P-C4' energy: -53.895
flat angles P-C4'-P energy: -38.116
tors. eta vs tors. theta energy: -58.081
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 483
Temperature: 1.150000
Total energy: -818.417978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.417978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.836676 (E_RNA)
where:
Base-Base interactions energy: -572.493
where: short stacking energy: -246.319
Base-Backbone interact. energy: -0.486
local terms energy: -247.857882
where:
bonds (distance) C4'-P energy: -42.980
bonds (distance) P-C4' energy: -46.758
flat angles C4'-P-C4' energy: -49.673
flat angles P-C4'-P energy: -34.567
tors. eta vs tors. theta energy: -73.880
Dist. restrs. and SS energy: 2.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 483
Temperature: 1.200000
Total energy: -798.391359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.391359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.341911 (E_RNA)
where:
Base-Base interactions energy: -554.836
where: short stacking energy: -227.663
Base-Backbone interact. energy: -0.058
local terms energy: -244.448148
where:
bonds (distance) C4'-P energy: -47.902
bonds (distance) P-C4' energy: -52.391
flat angles C4'-P-C4' energy: -44.503
flat angles P-C4'-P energy: -27.154
tors. eta vs tors. theta energy: -72.499
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: 9
=====================================
Write number: 483
Temperature: 1.250000
Total energy: -750.095473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.095473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.234529 (E_RNA)
where:
Base-Base interactions energy: -523.938
where: short stacking energy: -221.304
Base-Backbone interact. energy: -0.759
local terms energy: -226.536936
where:
bonds (distance) C4'-P energy: -43.425
bonds (distance) P-C4' energy: -41.267
flat angles C4'-P-C4' energy: -44.992
flat angles P-C4'-P energy: -37.515
tors. eta vs tors. theta energy: -59.337
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: 9, replica: 7
=====================================
Write number: 483
Temperature: 1.300000
Total energy: -691.695426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.695426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.558439 (E_RNA)
where:
Base-Base interactions energy: -483.003
where: short stacking energy: -201.197
Base-Backbone interact. energy: -1.104
local terms energy: -215.451412
where:
bonds (distance) C4'-P energy: -38.108
bonds (distance) P-C4' energy: -41.995
flat angles C4'-P-C4' energy: -38.808
flat angles P-C4'-P energy: -34.459
tors. eta vs tors. theta energy: -62.081
Dist. restrs. and SS energy: 7.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -721.265141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.265141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.676013 (E_RNA)
where:
Base-Base interactions energy: -506.435
where: short stacking energy: -200.191
Base-Backbone interact. energy: -0.054
local terms energy: -220.187963
where:
bonds (distance) C4'-P energy: -36.948
bonds (distance) P-C4' energy: -47.782
flat angles C4'-P-C4' energy: -48.145
flat angles P-C4'-P energy: -33.611
tors. eta vs tors. theta energy: -53.701
Dist. restrs. and SS energy: 5.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
out arg RESULTS//1/9c6k-c0bf0072_01
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
==================================
temp. level: 1, replica: 2
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -931.671951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.671951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.116642 (E_RNA)
where:
Base-Base interactions energy: -661.051
where: short stacking energy: -273.088
Base-Backbone interact. energy: -0.374
local terms energy: -270.691963
where:
bonds (distance) C4'-P energy: -42.833
bonds (distance) P-C4' energy: -50.039
flat angles C4'-P-C4' energy: -60.131
flat angles P-C4'-P energy: -40.905
tors. eta vs tors. theta energy: -76.784
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: 2, replica: 6
=====================================
Write number: 484
Temperature: 0.950000
Total energy: -902.571801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.571801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.096165 (E_RNA)
where:
Base-Base interactions energy: -642.081
where: short stacking energy: -266.484
Base-Backbone interact. energy: -0.745
local terms energy: -260.269712
where:
bonds (distance) C4'-P energy: -43.690
bonds (distance) P-C4' energy: -49.156
flat angles C4'-P-C4' energy: -55.516
flat angles P-C4'-P energy: -34.513
tors. eta vs tors. theta energy: -77.395
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 484
Temperature: 1.000000
Total energy: -908.235143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.235143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.783455 (E_RNA)
where:
Base-Base interactions energy: -642.089
where: short stacking energy: -260.539
Base-Backbone interact. energy: 0.290
local terms energy: -266.985046
where:
bonds (distance) C4'-P energy: -54.080
bonds (distance) P-C4' energy: -47.250
flat angles C4'-P-C4' energy: -58.918
flat angles P-C4'-P energy: -33.146
tors. eta vs tors. theta energy: -73.591
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: 10
=====================================
Write number: 484
Temperature: 1.050000
Total energy: -872.698143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.698143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.355325 (E_RNA)
where:
Base-Base interactions energy: -600.027
where: short stacking energy: -255.821
Base-Backbone interact. energy: 3.066
local terms energy: -276.394346
where:
bonds (distance) C4'-P energy: -57.517
bonds (distance) P-C4' energy: -48.456
flat angles C4'-P-C4' energy: -53.784
flat angles P-C4'-P energy: -42.270
tors. eta vs tors. theta energy: -74.367
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: 5
=====================================
Write number: 484
Temperature: 1.100000
Total energy: -859.281250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.281250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.338953 (E_RNA)
where:
Base-Base interactions energy: -607.176
where: short stacking energy: -251.633
Base-Backbone interact. energy: -0.034
local terms energy: -254.129475
where:
bonds (distance) C4'-P energy: -45.815
bonds (distance) P-C4' energy: -45.829
flat angles C4'-P-C4' energy: -52.186
flat angles P-C4'-P energy: -34.799
tors. eta vs tors. theta energy: -75.500
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: 6, replica: 8
=====================================
Write number: 484
Temperature: 1.150000
Total energy: -832.575265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.575265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.876292 (E_RNA)
where:
Base-Base interactions energy: -591.944
where: short stacking energy: -238.906
Base-Backbone interact. energy: -0.655
local terms energy: -240.277356
where:
bonds (distance) C4'-P energy: -45.737
bonds (distance) P-C4' energy: -46.491
flat angles C4'-P-C4' energy: -42.811
flat angles P-C4'-P energy: -36.942
tors. eta vs tors. theta energy: -68.296
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 484
Temperature: 1.200000
Total energy: -756.440200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.440200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.943110 (E_RNA)
where:
Base-Base interactions energy: -535.733
where: short stacking energy: -219.352
Base-Backbone interact. energy: -0.506
local terms energy: -226.703703
where:
bonds (distance) C4'-P energy: -44.010
bonds (distance) P-C4' energy: -51.023
flat angles C4'-P-C4' energy: -40.923
flat angles P-C4'-P energy: -31.446
tors. eta vs tors. theta energy: -59.301
Dist. restrs. and SS energy: 6.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 484
Temperature: 1.250000
Total energy: -781.697992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.697992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.932056 (E_RNA)
where:
Base-Base interactions energy: -562.814
where: short stacking energy: -214.282
Base-Backbone interact. energy: -0.910
local terms energy: -219.207347
where:
bonds (distance) C4'-P energy: -33.644
bonds (distance) P-C4' energy: -43.161
flat angles C4'-P-C4' energy: -46.493
flat angles P-C4'-P energy: -39.598
tors. eta vs tors. theta energy: -56.311
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: 1
=====================================
Write number: 484
Temperature: 1.300000
Total energy: -748.318888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.318888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.425096 (E_RNA)
where:
Base-Base interactions energy: -548.911
where: short stacking energy: -207.001
Base-Backbone interact. energy: -0.976
local terms energy: -200.538534
where:
bonds (distance) C4'-P energy: -36.876
bonds (distance) P-C4' energy: -43.979
flat angles C4'-P-C4' energy: -38.143
flat angles P-C4'-P energy: -24.396
tors. eta vs tors. theta energy: -57.144
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: 10, replica: 7
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -641.860767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.860767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.524236 (E_RNA)
where:
Base-Base interactions energy: -451.123
where: short stacking energy: -173.591
Base-Backbone interact. energy: -0.592
local terms energy: -199.808980
where:
bonds (distance) C4'-P energy: -37.622
bonds (distance) P-C4' energy: -41.544
flat angles C4'-P-C4' energy: -41.930
flat angles P-C4'-P energy: -24.293
tors. eta vs tors. theta energy: -54.420
Dist. restrs. and SS energy: 9.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)